# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rucpqui_jun2020_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2153369'
loop_
_audit_author_name
_audit_author_address
'Richard J. Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2021-01-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H28 N Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C24 H30 Cl2 F6 N P Ru'
_chemical_formula_weight         649.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         RuC26H31NPF6
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.54010(10)
_cell_length_b                   14.8916(3)
_cell_length_c                   23.1878(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.963(2)
_cell_angle_gamma                90
_cell_volume                     2593.86(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21906
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      30.1440
_cell_measurement_theta_min      2.7050
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -3 0.0939
-1 0 3 0.0838
2 0 -2 0.1137
-2 1 1 0.0883
2 -1 -1 0.1288
-1 0 -1 0.1552
1 0 1 0.1593
-2 -1 -1 0.1502
2 1 1 0.1476
-1 -1 0 0.1593
-1 -1 3 0.1157
1 2 -3 0.1095
1 2 1 0.1291
0 -1 2 0.0858
0 1 -2 0.0885
0 -1 1 0.0932
0 1 -1 0.0745
0 -1 -1 0.1197
0 -2 -1 0.1151
0 2 1 0.0922
0 1 1 0.0996
0 0 -1 0.1365
0 0 1 0.1066

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9985 -0.0010 -2.5410 -0.0261 -0.1068 0.0399
-0.9985 0.0010 2.5410 0.0261 0.1068 -0.0399
1.9985 -0.0026 -2.0842 -0.0364 -0.1903 -0.0077
-1.9988 1.0031 1.0856 -0.0152 0.1916 0.0310
1.9988 -1.0031 -1.0856 0.0152 -0.1916 -0.0310
-1.0005 0.0018 -1.4561 0.0050 0.0757 0.0769
1.0005 -0.0018 1.4561 -0.0050 -0.0757 -0.0769
-2.0003 -0.9972 -0.9143 0.0670 0.1578 0.1013
2.0003 0.9972 0.9143 -0.0670 -0.1578 -0.1013
-1.0003 -0.9988 -0.4575 0.0567 0.0743 0.0536
-0.9987 -0.9994 2.5403 0.0725 0.0977 -0.0340
0.9990 1.9997 -2.5397 -0.1189 -0.0886 0.0280
1.0010 1.9989 1.4574 -0.0978 -0.0574 -0.0888
0.0008 -1.0007 1.9979 0.0569 0.0065 -0.0525
-0.0008 1.0007 -1.9979 -0.0569 -0.0065 0.0525
0.0003 -1.0005 0.9986 0.0517 -0.0013 -0.0233
-0.0003 1.0005 -0.9986 -0.0517 0.0013 0.0233
-0.0008 -1.0002 -1.0000 0.0411 -0.0169 0.0352
-0.0010 -2.0005 -1.0006 0.0875 -0.0260 0.0411
0.0010 2.0005 1.0006 -0.0875 0.0260 -0.0411
0.0008 1.0002 1.0000 -0.0411 0.0169 -0.0352
-0.0005 0.0002 -0.9993 -0.0053 -0.0078 0.0292
0.0005 -0.0002 0.9993 0.0053 0.0078 -0.0292

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10164
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.148
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  22.00   0.50    1.31    --    2.30   0.00  30.00  144
  2  ω      0.00  76.00   0.50    1.31    --    2.30  19.00  90.00  152
  3  ω     41.00  74.00   0.50    1.31    --    2.30   0.00  30.00   66
  4  ω    -11.00  15.00   0.50    1.31    --    2.30  57.00-120.00   52
  5  ω    -18.00  15.00   0.50    1.31    --   -2.77  57.00 -30.00   66
  6  ω     -2.00  24.00   0.50    1.31    --    2.30 -74.00-111.76   52
  7  ω    -15.00  15.00   0.50    1.31    --    2.30 -57.00 -30.00   60
  8  ω    -40.00  -2.00   0.50    1.31    --   -2.77 -37.00 -60.00   76
  9  ω    -15.00  12.00   0.50    1.31    --   -2.77 -57.00   0.00   54
 10  ω    -15.00  10.00   0.50    1.31    --   -2.77 -57.00  60.00   50
 11  ω    -14.00  12.00   0.50    1.31    --   -2.77 -57.00 120.00   52
 12  ω    -15.00  10.00   0.50    1.31    --   -2.77 -57.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0127717000
_diffrn_orient_matrix_UB_12      -0.0463653000
_diffrn_orient_matrix_UB_13      0.0052800000
_diffrn_orient_matrix_UB_21      -0.0870307000
_diffrn_orient_matrix_UB_22      0.0091398000
_diffrn_orient_matrix_UB_23      0.0078463000
_diffrn_orient_matrix_UB_31      -0.0343475000
_diffrn_orient_matrix_UB_32      -0.0059266000
_diffrn_orient_matrix_UB_33      -0.0292150000
_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_current           1
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9028
_reflns_number_total             10164
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         10164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+3.1216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          
;
The structure was refined by Least Squares using version 2018/2 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8276(7)
 0.1724(7)
2. 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
3.a Ternary CH refined with riding coordinates:
 C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C24(H24A,H24B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.49545(4) 0.57032(2) 0.68322(2) 0.01305(10) Uani 1 1 d . . . . .
N1 N 0.2599(4) 0.5035(2) 0.56178(13) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.2941(5) 0.4210(2) 0.54636(15) 0.0158(7) Uani 1 1 d . . . . .
C2 C 0.4699(5) 0.3797(2) 0.55601(14) 0.0145(7) Uani 1 1 d . . . . .
C3 C 0.6057(5) 0.4312(2) 0.58009(15) 0.0171(7) Uani 1 1 d . . . . .
H3 H 0.722094 0.406520 0.585779 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5760(5) 0.5221(2) 0.59702(14) 0.0145(7) Uani 1 1 d . . . . .
C5 C 0.7117(5) 0.5787(2) 0.62541(15) 0.0158(7) Uani 1 1 d . . . . .
C6 C 0.6654(5) 0.6667(3) 0.64194(15) 0.0175(7) Uani 1 1 d . . . . .
H6 H 0.756468 0.705254 0.658515 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4877(6) 0.6996(2) 0.63464(15) 0.0182(7) Uani 1 1 d . . . . .
C8 C 0.3532(5) 0.6417(2) 0.60922(15) 0.0162(7) Uani 1 1 d . . . . .
H8 H 0.232654 0.660891 0.606236 0.019 Uiso 1 1 calc R U . . .
C9 C 0.3961(5) 0.5552(2) 0.58811(15) 0.0150(7) Uani 1 1 d . . . . .
C10 C 0.1401(5) 0.3705(3) 0.51674(16) 0.0206(8) Uani 1 1 d . . . . .
H10A H 0.111151 0.319166 0.540687 0.031 Uiso 1 1 calc R U . . .
H10B H 0.171938 0.348871 0.479060 0.031 Uiso 1 1 calc R U . . .
H10C H 0.036616 0.410292 0.511107 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4970(5) 0.2821(3) 0.54129(16) 0.0192(8) Uani 1 1 d . . . . .
H11 H 0.423725 0.269346 0.504173 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4294(6) 0.2205(3) 0.58808(17) 0.0242(8) Uani 1 1 d . . . . .
H12A H 0.498676 0.232611 0.625517 0.029 Uiso 1 1 calc R U . . .
H12B H 0.303154 0.234716 0.592634 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4456(8) 0.1215(3) 0.57330(19) 0.0319(10) Uani 1 1 d . . . . .
H13A H 0.363698 0.107433 0.538781 0.038 Uiso 1 1 calc R U . . .
H13B H 0.409621 0.084772 0.605924 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6351(8) 0.0969(3) 0.5613(2) 0.0362(12) Uani 1 1 d . . . . .
H14A H 0.637924 0.033926 0.547715 0.043 Uiso 1 1 calc R U . . .
H14B H 0.714023 0.101596 0.597558 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7043(7) 0.1588(3) 0.51546(19) 0.0325(10) Uani 1 1 d . . . . .
H15A H 0.830269 0.144121 0.510710 0.039 Uiso 1 1 calc R U . . .
H15B H 0.634625 0.148561 0.477847 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6896(6) 0.2571(3) 0.53263(17) 0.0238(8) Uani 1 1 d . . . . .
H16A H 0.733379 0.295601 0.502056 0.029 Uiso 1 1 calc R U . . .
H16B H 0.765406 0.268204 0.568964 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9008(5) 0.5461(3) 0.63740(18) 0.0194(7) Uani 1 1 d . . . . .
H17A H 0.963(7) 0.592(3) 0.663(2) 0.023(12) Uiso 1 1 d . . . . .
H17B H 0.956(8) 0.540(4) 0.603(2) 0.030(14) Uiso 1 1 d . . . . .
H17C H 0.905(8) 0.483(4) 0.657(2) 0.037(15) Uiso 1 1 d . . . . .
C18 C 0.4416(6) 0.7912(3) 0.65648(17) 0.0235(8) Uani 1 1 d . . . . .
H18A H 0.323022 0.789414 0.670756 0.035 Uiso 1 1 calc R U . . .
H18B H 0.442133 0.834821 0.624873 0.035 Uiso 1 1 calc R U . . .
H18C H 0.529544 0.808851 0.688022 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3080(6) 0.5382(3) 0.74757(17) 0.0277(9) Uani 1 1 d . . . . .
H19 H 0.182617 0.545567 0.741715 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4316(7) 0.6037(3) 0.77015(17) 0.0274(9) Uani 1 1 d . . . . .
H20 H 0.403375 0.662948 0.781583 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6055(6) 0.5656(3) 0.77276(17) 0.0232(8) Uani 1 1 d . . . . .
H21 H 0.713073 0.594404 0.786739 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5891(6) 0.4766(3) 0.75072(17) 0.0236(9) Uani 1 1 d . . . . .
H22 H 0.683927 0.435652 0.746928 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4043(6) 0.4598(3) 0.73528(17) 0.0266(9) Uani 1 1 d . . . . .
H23 H 0.354792 0.405567 0.719516 0.032 Uiso 1 1 calc R U . . .
P1 P 1.01027(14) 0.77665(6) 0.78708(4) 0.0178(2) Uani 1 1 d . . . . .
F1 F 0.9696(4) 0.81518(19) 0.84862(11) 0.0348(6) Uani 1 1 d . . . . .
F2 F 0.8008(3) 0.76367(17) 0.76969(11) 0.0287(6) Uani 1 1 d . . . . .
F3 F 1.0512(4) 0.73973(18) 0.72445(11) 0.0307(6) Uani 1 1 d . . . . .
F4 F 1.2189(3) 0.79056(18) 0.80354(11) 0.0291(6) Uani 1 1 d . . . . .
F5 F 1.0223(4) 0.67671(17) 0.81218(12) 0.0341(6) Uani 1 1 d . . . . .
F6 F 0.9987(4) 0.87709(15) 0.76116(10) 0.0257(5) Uani 1 1 d . . . . .
Cl1 Cl 0.8611(3) 0.83713(11) 0.57154(6) 0.0662(6) Uani 1 1 d . . . . .
Cl2 Cl 1.0845(2) 0.98787(11) 0.60627(9) 0.0638(5) Uani 1 1 d . . . . .
C24 C 0.9206(9) 0.9140(4) 0.6264(2) 0.0431(13) Uani 1 1 d . . . . .
H24A H 0.965645 0.881309 0.661901 0.052 Uiso 1 1 calc R U . . .
H24B H 0.814248 0.948628 0.635319 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C4 2.256(3) . ?
Ru1 C5 2.202(4) . ?
Ru1 C6 2.198(4) . ?
Ru1 C7 2.228(4) . ?
Ru1 C8 2.215(3) . ?
Ru1 C9 2.278(4) . ?
Ru1 C19 2.195(4) . ?
Ru1 C20 2.171(4) . ?
Ru1 C21 2.169(4) . ?
Ru1 C22 2.169(4) . ?
Ru1 C23 2.186(4) . ?
N1 C1 1.311(5) . ?
N1 C9 1.382(5) . ?
C1 C2 1.461(5) . ?
C1 C10 1.500(5) . ?
C2 C3 1.360(5) . ?
C2 C11 1.511(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.433(5) . ?
C4 C5 1.439(5) . ?
C4 C9 1.441(5) . ?
C5 C6 1.418(5) . ?
C5 C17 1.509(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.423(6) . ?
C7 C8 1.420(5) . ?
C7 C18 1.506(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.425(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.541(6) . ?
C11 C16 1.529(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.99(5) . ?
C17 H17B 0.93(6) . ?
C17 H17C 1.05(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.418(7) . ?
C19 C23 1.416(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.425(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.421(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.430(6) . ?
C23 H23 0.9500 . ?
P1 F1 1.592(3) . ?
P1 F2 1.608(3) . ?
P1 F3 1.607(2) . ?
P1 F4 1.600(3) . ?
P1 F5 1.598(3) . ?
P1 F6 1.612(2) . ?
Cl1 C24 1.742(5) . ?
Cl2 C24 1.748(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
C4 Ru1 C9 37.06(13) . . ?
C5 Ru1 C4 37.65(13) . . ?
C5 Ru1 C7 68.40(14) . . ?
C5 Ru1 C8 80.53(14) . . ?
C5 Ru1 C9 67.35(14) . . ?
C6 Ru1 C4 67.06(13) . . ?
C6 Ru1 C5 37.60(14) . . ?
C6 Ru1 C7 37.49(15) . . ?
C6 Ru1 C8 67.09(14) . . ?
C6 Ru1 C9 78.37(13) . . ?
C7 Ru1 C4 79.88(13) . . ?
C7 Ru1 C9 66.68(13) . . ?
C8 Ru1 C4 67.39(13) . . ?
C8 Ru1 C7 37.27(14) . . ?
C8 Ru1 C9 36.95(13) . . ?
C19 Ru1 C4 140.51(16) . . ?
C19 Ru1 C5 168.64(16) . . ?
C19 Ru1 C6 150.71(17) . . ?
C19 Ru1 C7 122.79(17) . . ?
C19 Ru1 C8 109.52(16) . . ?
C19 Ru1 C9 117.36(15) . . ?
C20 Ru1 C4 173.83(15) . . ?
C20 Ru1 C5 141.98(17) . . ?
C20 Ru1 C6 116.04(16) . . ?
C20 Ru1 C7 105.85(15) . . ?
C20 Ru1 C8 118.56(15) . . ?
C20 Ru1 C9 147.25(16) . . ?
C20 Ru1 C19 37.90(18) . . ?
C20 Ru1 C23 63.53(17) . . ?
C21 Ru1 C4 136.69(16) . . ?
C21 Ru1 C5 110.04(15) . . ?
C21 Ru1 C6 104.42(15) . . ?
C21 Ru1 C7 120.21(15) . . ?
C21 Ru1 C8 151.24(15) . . ?
C21 Ru1 C9 171.80(15) . . ?
C21 Ru1 C19 63.74(16) . . ?
C21 Ru1 C20 38.35(17) . . ?
C21 Ru1 C23 63.85(16) . . ?
C22 Ru1 C4 109.82(15) . . ?
C22 Ru1 C5 105.30(15) . . ?
C22 Ru1 C6 124.67(16) . . ?
C22 Ru1 C7 155.94(16) . . ?
C22 Ru1 C8 166.74(16) . . ?
C22 Ru1 C9 133.97(15) . . ?
C22 Ru1 C19 63.75(17) . . ?
C22 Ru1 C20 64.01(16) . . ?
C22 Ru1 C21 38.24(16) . . ?
C22 Ru1 C23 38.34(16) . . ?
C23 Ru1 C4 111.81(15) . . ?
C23 Ru1 C5 131.56(16) . . ?
C23 Ru1 C6 162.73(17) . . ?
C23 Ru1 C7 158.96(18) . . ?
C23 Ru1 C8 129.39(16) . . ?
C23 Ru1 C9 111.55(15) . . ?
C23 Ru1 C19 37.72(18) . . ?
C1 N1 C9 119.1(3) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 C10 115.6(3) . . ?
C2 C1 C10 121.0(3) . . ?
C1 C2 C11 120.6(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C11 121.6(3) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 Ru1 127.1(2) . . ?
C3 C4 C5 123.8(3) . . ?
C3 C4 C9 116.8(3) . . ?
C5 C4 Ru1 69.1(2) . . ?
C5 C4 C9 119.3(3) . . ?
C9 C4 Ru1 72.3(2) . . ?
C4 C5 Ru1 73.2(2) . . ?
C4 C5 C17 121.2(3) . . ?
C6 C5 Ru1 71.1(2) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C17 119.9(3) . . ?
C17 C5 Ru1 127.4(3) . . ?
Ru1 C6 H6 130.3 . . ?
C5 C6 Ru1 71.3(2) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.5(3) . . ?
C7 C6 Ru1 72.4(2) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 Ru1 70.1(2) . . ?
C6 C7 C18 120.9(4) . . ?
C8 C7 Ru1 70.8(2) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C18 120.8(4) . . ?
C18 C7 Ru1 127.5(3) . . ?
Ru1 C8 H8 126.7 . . ?
C7 C8 Ru1 71.9(2) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(4) . . ?
C9 C8 Ru1 73.9(2) . . ?
C9 C8 H8 119.4 . . ?
N1 C9 Ru1 130.7(3) . . ?
N1 C9 C4 121.8(3) . . ?
N1 C9 C8 118.2(3) . . ?
C4 C9 Ru1 70.63(19) . . ?
C8 C9 Ru1 69.10(19) . . ?
C8 C9 C4 119.9(3) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11 107.5 . . ?
C2 C11 C12 110.7(3) . . ?
C2 C11 C16 114.3(3) . . ?
C12 C11 H11 107.5 . . ?
C16 C11 H11 107.5 . . ?
C16 C11 C12 108.9(3) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.4(3) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.6(4) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.3(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.1(4) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 H16A 109.4 . . ?
C11 C16 H16B 109.4 . . ?
C15 C16 C11 111.0(4) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C5 C17 H17A 106(3) . . ?
C5 C17 H17B 111(4) . . ?
C5 C17 H17C 111(3) . . ?
H17A C17 H17B 110(5) . . ?
H17A C17 H17C 111(4) . . ?
H17B C17 H17C 107(5) . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Ru1 C19 H19 124.7 . . ?
C20 C19 Ru1 70.1(2) . . ?
C20 C19 H19 126.0 . . ?
C23 C19 Ru1 70.8(2) . . ?
C23 C19 H19 126.0 . . ?
C23 C19 C20 108.0(4) . . ?
Ru1 C20 H20 123.0 . . ?
C19 C20 Ru1 72.0(2) . . ?
C19 C20 H20 125.9 . . ?
C19 C20 C21 108.3(4) . . ?
C21 C20 Ru1 70.8(2) . . ?
C21 C20 H20 125.9 . . ?
Ru1 C21 H21 123.8 . . ?
C20 C21 Ru1 70.9(2) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 Ru1 70.9(2) . . ?
C22 C21 C20 107.8(4) . . ?
C22 C21 H21 126.1 . . ?
Ru1 C22 H22 123.2 . . ?
C21 C22 Ru1 70.9(2) . . ?
C21 C22 H22 126.1 . . ?
C21 C22 C23 107.8(4) . . ?
C23 C22 Ru1 71.5(2) . . ?
C23 C22 H22 126.1 . . ?
Ru1 C23 H23 124.0 . . ?
C19 C23 Ru1 71.5(2) . . ?
C19 C23 C22 108.1(4) . . ?
C19 C23 H23 126.0 . . ?
C22 C23 Ru1 70.2(2) . . ?
C22 C23 H23 126.0 . . ?
F1 P1 F2 90.41(15) . . ?
F1 P1 F3 178.87(16) . . ?
F1 P1 F4 90.05(16) . . ?
F1 P1 F5 91.06(16) . . ?
F1 P1 F6 89.51(14) . . ?
F2 P1 F6 89.86(14) . . ?
F3 P1 F2 89.62(15) . . ?
F3 P1 F6 89.36(14) . . ?
F4 P1 F2 179.11(16) . . ?
F4 P1 F3 89.90(15) . . ?
F4 P1 F6 89.39(14) . . ?
F5 P1 F2 90.17(15) . . ?
F5 P1 F3 90.07(15) . . ?
F5 P1 F4 90.58(15) . . ?
F5 P1 F6 179.43(15) . . ?
Cl1 C24 Cl2 111.2(3) . . ?
Cl1 C24 H24A 109.4 . . ?
Cl1 C24 H24B 109.4 . . ?
Cl2 C24 H24A 109.4 . . ?
Cl2 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?

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
Ru1 C4 C5 C6 -56.4(3) . . . . ?
Ru1 C4 C5 C17 124.0(3) . . . . ?
Ru1 C4 C9 N1 -126.5(3) . . . . ?
Ru1 C4 C9 C8 50.4(3) . . . . ?
Ru1 C5 C6 C7 -53.6(3) . . . . ?
Ru1 C6 C7 C8 -53.9(3) . . . . ?
Ru1 C6 C7 C18 122.6(3) . . . . ?
Ru1 C7 C8 C9 -57.5(3) . . . . ?
Ru1 C8 C9 N1 126.0(3) . . . . ?
Ru1 C8 C9 C4 -51.0(3) . . . . ?
Ru1 C19 C20 C21 -61.8(3) . . . . ?
Ru1 C19 C23 C22 60.9(3) . . . . ?
Ru1 C20 C21 C22 -61.6(3) . . . . ?
Ru1 C21 C22 C23 -62.4(3) . . . . ?
Ru1 C22 C23 C19 -61.7(3) . . . . ?
N1 C1 C2 C3 -2.8(5) . . . . ?
N1 C1 C2 C11 175.3(3) . . . . ?
C1 N1 C9 Ru1 -88.6(4) . . . . ?
C1 N1 C9 C4 2.5(5) . . . . ?
C1 N1 C9 C8 -174.5(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C1 C2 C11 C12 -77.6(4) . . . . ?
C1 C2 C11 C16 159.0(3) . . . . ?
C2 C3 C4 Ru1 88.4(4) . . . . ?
C2 C3 C4 C5 176.7(3) . . . . ?
C2 C3 C4 C9 1.0(5) . . . . ?
C2 C11 C12 C13 177.0(4) . . . . ?
C2 C11 C16 C15 -177.6(3) . . . . ?
C3 C2 C11 C12 100.4(4) . . . . ?
C3 C2 C11 C16 -23.0(5) . . . . ?
C3 C4 C5 Ru1 -121.5(3) . . . . ?
C3 C4 C5 C6 -177.9(3) . . . . ?
C3 C4 C5 C17 2.5(5) . . . . ?
C3 C4 C9 Ru1 123.3(3) . . . . ?
C3 C4 C9 N1 -3.2(5) . . . . ?
C3 C4 C9 C8 173.6(3) . . . . ?
C4 C5 C6 Ru1 57.4(3) . . . . ?
C4 C5 C6 C7 3.8(5) . . . . ?
C5 C4 C9 Ru1 -52.6(3) . . . . ?
C5 C4 C9 N1 -179.2(3) . . . . ?
C5 C4 C9 C8 -2.3(5) . . . . ?
C5 C6 C7 Ru1 53.2(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C5 C6 C7 C18 175.7(3) . . . . ?
C6 C7 C8 Ru1 53.5(3) . . . . ?
C6 C7 C8 C9 -4.0(5) . . . . ?
C7 C8 C9 Ru1 56.5(3) . . . . ?
C7 C8 C9 N1 -177.5(3) . . . . ?
C7 C8 C9 C4 5.5(5) . . . . ?
C9 N1 C1 C2 0.6(5) . . . . ?
C9 N1 C1 C10 -178.5(3) . . . . ?
C9 C4 C5 Ru1 54.1(3) . . . . ?
C9 C4 C5 C6 -2.3(5) . . . . ?
C9 C4 C5 C17 178.1(3) . . . . ?
C10 C1 C2 C3 176.3(3) . . . . ?
C10 C1 C2 C11 -5.6(5) . . . . ?
C11 C2 C3 C4 -176.2(3) . . . . ?
C11 C12 C13 C14 54.5(5) . . . . ?
C12 C11 C16 C15 58.0(4) . . . . ?
C12 C13 C14 C15 -52.9(5) . . . . ?
C13 C14 C15 C16 54.9(5) . . . . ?
C14 C15 C16 C11 -58.2(5) . . . . ?
C16 C11 C12 C13 -56.4(5) . . . . ?
C17 C5 C6 Ru1 -122.9(3) . . . . ?
C17 C5 C6 C7 -176.5(3) . . . . ?
C18 C7 C8 Ru1 -122.9(3) . . . . ?
C18 C7 C8 C9 179.6(3) . . . . ?
C19 C20 C21 Ru1 62.6(3) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C19 C23 Ru1 -60.5(3) . . . . ?
C20 C19 C23 C22 0.4(4) . . . . ?
C20 C21 C22 Ru1 61.6(3) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 Ru1 62.0(3) . . . . ?
C21 C22 C23 C19 0.2(4) . . . . ?
C23 C19 C20 Ru1 61.0(3) . . . . ?
C23 C19 C20 C21 -0.9(5) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 1.080
_oxdiff_exptl_absorpt_empirical_full_min 0.842
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8276(7) 8632 28879 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1724(7) 8642 28879 nmt 0.9996 -0.0002 -0.0005 -0.0014 -1.0004 0.0002
-0.5426 -0.0007 -0.9993

_twin_special_details            
;
Component 2 rotated by -179.9722° 
around [0.97 -0.00 -0.26] (reciprocal) or [1.00 -0.00 -0.00] (direct)
;
