# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_1a_21srv439
_database_code_depnum_ccdc_archive 'CCDC 2170169'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 F Ru, F6 P'
_chemical_formula_sum            'C11 H10 F7 P Ru'
_chemical_formula_weight         407.23
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
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'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   8.9922(2)
_cell_length_b                   9.5814(3)
_cell_length_c                   7.2372(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5700(10)
_cell_angle_gamma                90
_cell_volume                     619.45(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.2999
_exptl_absorpt_correction_T_min  0.2538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0449 before and 0.0321 after correction.
The Ratio of minimum to maximum transmission is 0.8463.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6340
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_min         2.833
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C7 MM CPAD'
_diffrn_detector_area_resol_mean 54.8
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                1757
_reflns_number_total             1782
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1782
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.165
_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)+(0.0189P)²+1.1758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0511
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.43(7)
 0.57(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
4. Others
 Fixed Sof: F1(0.5) C1(0.5) C6(0.5) H6(0.5) C5(0.5) H5(0.5) C4(0.5) H4(0.5)
 C3(0.5) H3(0.5) C2(0.5) H2(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5)
 H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
5.b Fitted pentagon refined as free rotating group:
 C11(C12,C13,C14,C15)
5.c Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2)
;
_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
Ru1 Ru 0.500000 0.74118(11) 1.000000 0.02096(10) Uani 1 2 d S T P . .
P1 P 0.500000 0.2392(7) 0.500000 0.01923(18) Uani 1 2 d S T P . .
F2 F 0.3799(6) 0.3617(5) 0.5325(11) 0.0323(13) Uani 1 1 d . . . . .
F3 F 0.3795(6) 0.1248(5) 0.5319(9) 0.0297(13) Uani 1 1 d . . . . .
F4 F 0.4435(2) 0.2410(8) 0.2813(2) 0.0329(4) Uani 1 1 d . . . . .
F1 F 0.1822(6) 0.5919(6) 1.0735(7) 0.0353(11) Uani 0.5 1 d . . P A 1
C1 C 0.3052(6) 0.6653(9) 1.1444(8) 0.025(3) Uani 0.5 1 d G U P A 1
C6 C 0.4372(8) 0.6020(6) 1.2207(14) 0.017(2) Uani 0.5 1 d G U P A 1
H6 H 0.444210 0.503163 1.225987 0.021 Uiso 0.5 1 calc R U P A 1
C5 C 0.5591(6) 0.6835(8) 1.2892(13) 0.019(3) Uani 0.5 1 d G U P A 1
H5 H 0.649407 0.640307 1.341313 0.022 Uiso 0.5 1 calc R U P A 1
C4 C 0.5490(6) 0.8282(8) 1.2814(11) 0.012(2) Uani 0.5 1 d G U P A 1
H4 H 0.632265 0.883873 1.328222 0.014 Uiso 0.5 1 calc R U P A 1
C3 C 0.4169(8) 0.8914(6) 1.2051(12) 0.0128(14) Uani 0.5 1 d G U P A 1
H3 H 0.409926 0.990296 1.199805 0.015 Uiso 0.5 1 calc R U P A 1
C2 C 0.2950(5) 0.8099(9) 1.1366(7) 0.017(2) Uani 0.5 1 d G U P A 1
H2 H 0.204727 0.853154 1.084477 0.020 Uiso 0.5 1 calc R U P A 1
C11 C 0.6818(6) 0.7578(10) 0.8422(8) 0.0287(16) Uani 0.5 1 d G U P A 2
H11 H 0.781355 0.771025 0.899180 0.034 Uiso 0.5 1 calc R U P A 2
C12 C 0.5777(11) 0.8651(8) 0.785(2) 0.048(4) Uani 0.5 1 d G U P A 2
H12 H 0.595359 0.962587 0.796328 0.058 Uiso 0.5 1 calc R U P A 2
C13 C 0.4426(9) 0.8009(11) 0.707(2) 0.029(5) Uani 0.5 1 d G U P A 2
H13 H 0.353942 0.847988 0.656895 0.034 Uiso 0.5 1 calc R U P A 2
C14 C 0.4632(8) 0.6540(10) 0.7160(14) 0.036(4) Uani 0.5 1 d G U P A 2
H14 H 0.390735 0.585600 0.673571 0.044 Uiso 0.5 1 calc R U P A 2
C15 C 0.6110(8) 0.6274(8) 0.7998(13) 0.0248(19) Uani 0.5 1 d G U P A 2
H15 H 0.654891 0.538034 0.823312 0.030 Uiso 0.5 1 calc R 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 C1 2.260(5) 2_657 ?
Ru1 C1 2.260(5) . ?
Ru1 C6 2.20(2) 2_657 ?
Ru1 C6 2.203(9) . ?
Ru1 C5 2.171(13) 2_657 ?
Ru1 C5 2.171(8) . ?
Ru1 C4 2.198(13) 2_657 ?
Ru1 C4 2.198(7) . ?
Ru1 C3 2.256(8) . ?
Ru1 C3 2.26(2) 2_657 ?
Ru1 C2 2.286(5) . ?
Ru1 C2 2.286(11) 2_657 ?
Ru1 C11 2.105(6) 2_657 ?
Ru1 C11 2.105(6) . ?
Ru1 C12 2.139(13) . ?
Ru1 C12 2.14(3) 2_657 ?
Ru1 C13 2.203(14) . ?
Ru1 C13 2.20(2) 2_657 ?
Ru1 C14 2.208(10) . ?
Ru1 C14 2.208(18) 2_657 ?
Ru1 C15 2.148(9) . ?
Ru1 C15 2.15(2) 2_657 ?
P1 F2 1.630(8) 2_656 ?
P1 F2 1.630(8) . ?
P1 F3 1.577(8) 2_656 ?
P1 F3 1.577(8) . ?
P1 F4 1.6061(17) 2_656 ?
P1 F4 1.6061(17) . ?
F1 C1 1.360(7) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C12 H12 0.9500 . ?
C12 C13 1.4200 . ?
C13 H13 0.9500 . ?
C13 C14 1.4200 . ?
C14 H14 0.9500 . ?
C14 C15 1.4200 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C1 142.5(5) . 2_657 ?
C1 Ru1 C2 177.0(4) 2_657 . ?
C1 Ru1 C2 35.6(6) 2_657 2_657 ?
C1 Ru1 C2 177.0(5) . 2_657 ?
C1 Ru1 C2 35.60(5) . . ?
C6 Ru1 C1 114.6(4) 2_657 . ?
C6 Ru1 C1 36.26(11) . . ?
C6 Ru1 C1 36.3(4) 2_657 2_657 ?
C6 Ru1 C1 114.6(4) . 2_657 ?
C6 Ru1 C6 105.5(3) 2_657 . ?
C6 Ru1 C3 174.3(5) . 2_657 ?
C6 Ru1 C3 174.3(4) 2_657 . ?
C6 Ru1 C3 77.14(14) 2_657 2_657 ?
C6 Ru1 C3 77.14(13) . . ?
C6 Ru1 C2 64.8(3) 2_657 2_657 ?
C6 Ru1 C2 140.7(5) . 2_657 ?
C6 Ru1 C2 140.7(5) 2_657 . ?
C6 Ru1 C2 64.84(11) . . ?
C6 Ru1 C14 28.3(9) . 2_657 ?
C6 Ru1 C14 115.0(7) 2_657 2_657 ?
C5 Ru1 C1 104.3(4) 2_657 . ?
C5 Ru1 C1 65.8(4) 2_657 2_657 ?
C5 Ru1 C1 65.78(19) . . ?
C5 Ru1 C1 104.3(2) . 2_657 ?
C5 Ru1 C6 119.3(4) 2_657 . ?
C5 Ru1 C6 37.1(3) 2_657 2_657 ?
C5 Ru1 C6 119.3(5) . 2_657 ?
C5 Ru1 C6 37.05(15) . . ?
C5 Ru1 C5 150.5(6) 2_657 . ?
C5 Ru1 C4 172.2(6) 2_657 . ?
C5 Ru1 C4 172.2(6) . 2_657 ?
C5 Ru1 C4 37.09(12) 2_657 2_657 ?
C5 Ru1 C4 37.10(12) . . ?
C5 Ru1 C3 137.2(4) 2_657 . ?
C5 Ru1 C3 137.2(6) . 2_657 ?
C5 Ru1 C3 65.86(16) . . ?
C5 Ru1 C3 65.9(4) 2_657 2_657 ?
C5 Ru1 C2 77.12(13) . . ?
C5 Ru1 C2 111.7(5) . 2_657 ?
C5 Ru1 C2 111.7(4) 2_657 . ?
C5 Ru1 C2 77.1(2) 2_657 2_657 ?
C5 Ru1 C13 179.3(9) 2_657 2_657 ?
C5 Ru1 C13 29.8(9) . 2_657 ?
C5 Ru1 C14 142.7(11) 2_657 2_657 ?
C5 Ru1 C14 9.0(9) . 2_657 ?
C4 Ru1 C1 77.1(4) 2_657 2_657 ?
C4 Ru1 C1 117.8(4) 2_657 . ?
C4 Ru1 C1 117.8(2) . 2_657 ?
C4 Ru1 C1 77.14(13) . . ?
C4 Ru1 C6 66.3(3) 2_657 2_657 ?
C4 Ru1 C6 66.33(19) . . ?
C4 Ru1 C6 149.4(5) . 2_657 ?
C4 Ru1 C6 149.4(5) 2_657 . ?
C4 Ru1 C4 135.4(6) . 2_657 ?
C4 Ru1 C3 108.7(5) . 2_657 ?
C4 Ru1 C3 108.7(4) 2_657 . ?
C4 Ru1 C3 36.34(11) . . ?
C4 Ru1 C3 36.3(3) 2_657 2_657 ?
C4 Ru1 C2 64.9(3) 2_657 2_657 ?
C4 Ru1 C2 64.91(14) . . ?
C4 Ru1 C2 101.9(4) 2_657 . ?
C4 Ru1 C2 101.9(6) . 2_657 ?
C4 Ru1 C13 142.6(11) 2_657 2_657 ?
C4 Ru1 C13 7.4(8) . 2_657 ?
C4 Ru1 C14 177.1(9) 2_657 2_657 ?
C4 Ru1 C14 44.6(8) . 2_657 ?
C3 Ru1 C1 64.4(3) 2_657 2_657 ?
C3 Ru1 C1 147.4(5) 2_657 . ?
C3 Ru1 C1 64.43(9) . . ?
C3 Ru1 C1 147.4(4) . 2_657 ?
C3 Ru1 C3 100.7(3) 2_657 . ?
C3 Ru1 C2 116.4(5) . 2_657 ?
C3 Ru1 C2 35.6(3) 2_657 2_657 ?
C3 Ru1 C2 35.63(9) . . ?
C3 Ru1 C2 116.4(4) 2_657 . ?
C2 Ru1 C2 146.5(6) 2_657 . ?
C11 Ru1 C11 171.3(5) 2_657 . ?
C11 Ru1 C12 133.8(4) 2_657 . ?
C11 Ru1 C12 39.09(16) . . ?
C11 Ru1 C13 64.4(3) . . ?
C11 Ru1 C13 113.1(3) 2_657 . ?
C11 Ru1 C14 64.33(17) . . ?
C11 Ru1 C14 119.4(3) 2_657 . ?
C11 Ru1 C15 148.7(4) 2_657 . ?
C11 Ru1 C15 148.7(7) . 2_657 ?
C11 Ru1 C15 39.0(6) 2_657 2_657 ?
C11 Ru1 C15 38.99(10) . . ?
C12 Ru1 C13 38.1(2) . . ?
C12 Ru1 C13 119.9(7) 2_657 . ?
C12 Ru1 C14 149.5(8) 2_657 . ?
C12 Ru1 C14 63.8(3) . . ?
C12 Ru1 C15 64.81(17) . . ?
C12 Ru1 C15 64.8(2) 2_657 2_657 ?
C12 Ru1 C15 171.4(7) . 2_657 ?
C12 Ru1 C15 171.4(8) 2_657 . ?
C13 Ru1 C13 149.9(8) 2_657 . ?
C13 Ru1 C14 37.56(18) . . ?
C13 Ru1 C14 171.6(8) 2_657 . ?
C15 Ru1 C13 134.9(9) 2_657 . ?
C15 Ru1 C13 63.7(2) . . ?
C15 Ru1 C14 38.01(14) . . ?
C15 Ru1 C14 113.8(9) 2_657 . ?
C15 Ru1 C15 119.0(7) 2_657 . ?
F2 P1 F2 87.9(5) . 2_656 ?
F3 P1 F2 90.08(9) . . ?
F3 P1 F2 178.0(6) 2_656 . ?
F3 P1 F2 178.0(6) . 2_656 ?
F3 P1 F2 90.08(9) 2_656 2_656 ?
F3 P1 F3 91.9(6) . 2_656 ?
F3 P1 F4 90.5(4) . 2_656 ?
F3 P1 F4 90.5(4) 2_656 . ?
F3 P1 F4 90.4(4) . . ?
F3 P1 F4 90.4(4) 2_656 2_656 ?
F4 P1 F2 89.4(4) 2_656 . ?
F4 P1 F2 89.4(4) . 2_656 ?
F4 P1 F2 89.7(4) . . ?
F4 P1 F2 89.7(4) 2_656 2_656 ?
F4 P1 F4 178.8(8) . 2_656 ?
F1 C1 Ru1 129.2(4) . . ?
F1 C1 C6 123.1(6) . . ?
F1 C1 C2 116.9(6) . . ?
C6 C1 Ru1 69.6(3) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 Ru1 73.2(3) . . ?
Ru1 C6 H6 127.7 . . ?
C1 C6 Ru1 74.1(2) . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C5 C6 Ru1 70.2(2) . . ?
C5 C6 H6 120.0 . . ?
Ru1 C5 H5 126.7 . . ?
C6 C5 Ru1 72.7(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 Ru1 72.5(3) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
Ru1 C4 H4 127.6 . . ?
C5 C4 Ru1 70.4(3) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 Ru1 74.1(2) . . ?
C3 C4 H4 120.0 . . ?
Ru1 C3 H3 129.4 . . ?
C4 C3 Ru1 69.6(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 Ru1 73.38(18) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
Ru1 C2 H2 130.4 . . ?
C1 C2 Ru1 71.2(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 Ru1 71.0(2) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
Ru1 C11 H11 121.8 . . ?
C12 C11 Ru1 71.8(5) . . ?
C12 C11 H11 126.0 . . ?
C15 C11 Ru1 72.2(4) . . ?
C15 C11 H11 126.0 . . ?
C15 C11 C12 108.0 . . ?
Ru1 C12 H12 123.1 . . ?
C11 C12 Ru1 69.2(4) . . ?
C11 C12 H12 126.0 . . ?
C11 C12 C13 108.0 . . ?
C13 C12 Ru1 73.4(3) . . ?
C13 C12 H12 126.0 . . ?
Ru1 C13 H13 125.6 . . ?
C12 C13 Ru1 68.5(3) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 Ru1 71.4(4) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 H13 126.0 . . ?
Ru1 C14 H14 125.9 . . ?
C13 C14 Ru1 71.0(5) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 Ru1 68.7(3) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 H14 126.0 . . ?
Ru1 C15 H15 123.5 . . ?
C11 C15 Ru1 68.8(4) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 Ru1 73.3(4) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 H15 126.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.43(7)
2 0.57(7)

####################################################################### 
# 
# 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_1b_19srv147
_database_code_depnum_ccdc_archive 'CCDC 2170171'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Cl Ru, F6 P'
_chemical_formula_sum            'C11 H10 Cl F6 P Ru'
_chemical_formula_weight         423.68
_chemical_melting_point          ?
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.0165(4)
_cell_length_b                   13.3485(6)
_cell_length_c                   10.9347(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.0311(18)
_cell_angle_gamma                90
_cell_volume                     1315.85(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1216 before and 0.0394 after correction. The Ratio of minimum to maximum transmission is 0.8931. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20662
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.497
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3149
_reflns_number_total             3659
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.070
_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     181
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.028
_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)+(0.0161P)²+0.6830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.22274(2) 0.71543(2) 0.29454(2) 0.01196(4) Uani 1 1 d . . . . .
Cl1 Cl 0.16205(6) 0.87604(4) 0.03748(4) 0.04053(12) Uani 1 1 d . . . . .
C1 C 0.24365(18) 0.77282(13) 0.10711(14) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.17235(18) 0.67913(14) 0.10141(15) 0.0234(4) Uani 1 1 d . . . . .
H2 H 0.078984 0.672346 0.060590 0.028 Uiso 1 1 calc R . . . .
C3 C 0.24072(19) 0.59584(13) 0.15670(16) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.193527 0.532247 0.153372 0.030 Uiso 1 1 calc R . . . .
C4 C 0.37948(19) 0.60627(14) 0.21727(16) 0.0262(4) Uani 1 1 d . . . . .
H4 H 0.425653 0.549626 0.254261 0.031 Uiso 1 1 calc R . . . .
C5 C 0.44931(18) 0.70015(14) 0.22293(16) 0.0253(4) Uani 1 1 d . . . . .
H5 H 0.542749 0.706843 0.263657 0.030 Uiso 1 1 calc R . . . .
C6 C 0.38158(18) 0.78425(14) 0.16861(15) 0.0236(4) Uani 1 1 d . . . . .
H6 H 0.428040 0.848050 0.173212 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2206(2) 0.80119(13) 0.46464(15) 0.0234(4) Uani 1 1 d . . . . .
H11 H 0.293987 0.849221 0.486799 0.028 Uiso 1 1 calc R . . . .
C12 C 0.0885(2) 0.82044(14) 0.39798(15) 0.0250(4) Uani 1 1 d . . . . .
H12 H 0.057306 0.883835 0.367533 0.030 Uiso 1 1 calc R . . . .
C13 C 0.01050(19) 0.72949(16) 0.38422(16) 0.0306(4) Uani 1 1 d . . . . .
H13 H -0.082242 0.720582 0.343047 0.037 Uiso 1 1 calc R . . . .
C14 C 0.0958(2) 0.65374(14) 0.44304(16) 0.0315(4) Uani 1 1 d . . . . .
H14 H 0.070229 0.584831 0.448053 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2246(2) 0.69825(14) 0.49265(15) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.301164 0.664741 0.537304 0.033 Uiso 1 1 calc R . . . .
P1 P 0.21445(4) 0.51878(3) 0.79387(4) 0.01514(8) Uani 1 1 d . . . . .
F1 F 0.08461(11) 0.50094(9) 0.88878(10) 0.0334(3) Uani 1 1 d . . . . .
F2 F 0.19828(12) 0.63716(8) 0.81058(10) 0.0339(3) Uani 1 1 d . . . . .
F3 F 0.33342(11) 0.51495(8) 0.90381(9) 0.0252(2) Uani 1 1 d . . . . .
F4 F 0.23005(12) 0.40037(8) 0.77631(9) 0.0305(2) Uani 1 1 d . . . . .
F5 F 0.09475(11) 0.52201(8) 0.68320(9) 0.0284(2) Uani 1 1 d . . . . .
F6 F 0.34470(11) 0.53623(9) 0.69868(9) 0.0347(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.1992(15) . ?
Ru1 C2 2.2060(16) . ?
Ru1 C3 2.2034(16) . ?
Ru1 C4 2.2085(16) . ?
Ru1 C5 2.2104(16) . ?
Ru1 C6 2.2050(15) . ?
Ru1 C11 2.1844(16) . ?
Ru1 C12 2.1815(16) . ?
Ru1 C13 2.1740(16) . ?
Ru1 C14 2.1662(16) . ?
Ru1 C15 2.1782(16) . ?
Cl1 C1 1.7319(18) . ?
C1 C2 1.407(2) . ?
C1 C6 1.411(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(3) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.409(2) . ?
C11 C15 1.408(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.418(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(3) . ?
C15 H15 0.9500 . ?
P1 F1 1.5963(10) . ?
P1 F2 1.5977(11) . ?
P1 F3 1.5975(10) . ?
P1 F4 1.5988(11) . ?
P1 F5 1.6075(10) . ?
P1 F6 1.6002(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
C1 Ru1 C2 37.25(6) . . ?
C1 Ru1 C3 66.81(7) . . ?
C1 Ru1 C4 78.88(7) . . ?
C1 Ru1 C5 66.84(6) . . ?
C1 Ru1 C6 37.38(6) . . ?
C2 Ru1 C4 67.11(7) . . ?
C2 Ru1 C5 79.42(6) . . ?
C3 Ru1 C2 37.10(7) . . ?
C3 Ru1 C4 37.33(7) . . ?
C3 Ru1 C5 67.10(6) . . ?
C3 Ru1 C6 79.52(7) . . ?
C4 Ru1 C5 37.03(7) . . ?
C6 Ru1 C2 67.58(6) . . ?
C6 Ru1 C4 66.96(7) . . ?
C6 Ru1 C5 37.10(7) . . ?
C11 Ru1 C1 127.82(7) . . ?
C11 Ru1 C2 157.73(7) . . ?
C11 Ru1 C3 164.58(7) . . ?
C11 Ru1 C4 133.40(7) . . ?
C11 Ru1 C5 111.87(7) . . ?
C11 Ru1 C6 109.23(6) . . ?
C12 Ru1 C1 108.49(6) . . ?
C12 Ru1 C2 122.06(7) . . ?
C12 Ru1 C3 150.29(7) . . ?
C12 Ru1 C4 170.82(7) . . ?
C12 Ru1 C5 140.18(7) . . ?
C12 Ru1 C6 115.39(7) . . ?
C12 Ru1 C11 37.64(7) . . ?
C13 Ru1 C1 118.77(7) . . ?
C13 Ru1 C2 106.44(6) . . ?
C13 Ru1 C3 116.57(7) . . ?
C13 Ru1 C4 143.52(7) . . ?
C13 Ru1 C5 173.93(6) . . ?
C13 Ru1 C6 146.37(7) . . ?
C13 Ru1 C11 63.21(7) . . ?
C13 Ru1 C12 37.77(7) . . ?
C13 Ru1 C15 63.37(7) . . ?
C14 Ru1 C1 152.42(7) . . ?
C14 Ru1 C2 122.11(7) . . ?
C14 Ru1 C3 106.48(7) . . ?
C14 Ru1 C4 112.73(7) . . ?
C14 Ru1 C5 137.28(8) . . ?
C14 Ru1 C6 169.88(7) . . ?
C14 Ru1 C11 63.12(7) . . ?
C14 Ru1 C12 63.25(7) . . ?
C14 Ru1 C13 38.12(8) . . ?
C14 Ru1 C15 37.74(7) . . ?
C15 Ru1 C1 164.63(7) . . ?
C15 Ru1 C2 157.93(7) . . ?
C15 Ru1 C3 127.21(7) . . ?
C15 Ru1 C4 108.50(7) . . ?
C15 Ru1 C5 110.60(7) . . ?
C15 Ru1 C6 132.17(7) . . ?
C15 Ru1 C11 37.66(6) . . ?
C15 Ru1 C12 63.03(7) . . ?
Cl1 C1 Ru1 130.09(9) . . ?
C2 C1 Ru1 71.63(9) . . ?
C2 C1 Cl1 119.83(13) . . ?
C2 C1 C6 121.01(16) . . ?
C6 C1 Ru1 71.53(9) . . ?
C6 C1 Cl1 119.16(14) . . ?
Ru1 C2 H2 129.5 . . ?
C1 C2 Ru1 71.11(9) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 Ru1 71.35(9) . . ?
C3 C2 C1 119.23(15) . . ?
C3 C2 H2 120.4 . . ?
Ru1 C3 H3 129.4 . . ?
C2 C3 Ru1 71.55(9) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.19(16) . . ?
C4 C3 Ru1 71.53(9) . . ?
C4 C3 H3 119.9 . . ?
Ru1 C4 H4 129.8 . . ?
C3 C4 Ru1 71.14(9) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 Ru1 71.56(9) . . ?
C5 C4 C3 120.12(17) . . ?
C5 C4 H4 119.9 . . ?
Ru1 C5 H5 130.0 . . ?
C4 C5 Ru1 71.41(9) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.25(16) . . ?
C6 C5 Ru1 71.24(9) . . ?
C6 C5 H5 119.9 . . ?
Ru1 C6 H6 129.1 . . ?
C1 C6 Ru1 71.09(9) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 Ru1 71.66(9) . . ?
C5 C6 C1 119.19(16) . . ?
C5 C6 H6 120.4 . . ?
Ru1 C11 H11 123.6 . . ?
C12 C11 Ru1 71.07(9) . . ?
C12 C11 H11 126.0 . . ?
C15 C11 Ru1 70.93(9) . . ?
C15 C11 H11 126.0 . . ?
C15 C11 C12 108.01(16) . . ?
Ru1 C12 H12 123.6 . . ?
C11 C12 Ru1 71.29(9) . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 108.27(16) . . ?
C13 C12 Ru1 70.83(10) . . ?
C13 C12 H12 125.9 . . ?
Ru1 C13 H13 123.4 . . ?
C12 C13 Ru1 71.40(9) . . ?
C12 C13 H13 126.3 . . ?
C12 C13 C14 107.49(16) . . ?
C14 C13 Ru1 70.64(10) . . ?
C14 C13 H13 126.3 . . ?
Ru1 C14 H14 122.9 . . ?
C13 C14 Ru1 71.24(9) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 Ru1 71.59(10) . . ?
C15 C14 C13 108.15(16) . . ?
C15 C14 H14 125.9 . . ?
Ru1 C15 H15 123.6 . . ?
C11 C15 Ru1 71.41(9) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 Ru1 70.67(10) . . ?
C14 C15 C11 108.08(16) . . ?
C14 C15 H15 126.0 . . ?
F1 P1 F2 90.21(6) . . ?
F1 P1 F3 89.79(6) . . ?
F1 P1 F4 89.86(6) . . ?
F1 P1 F5 90.18(6) . . ?
F1 P1 F6 179.79(7) . . ?
F2 P1 F4 179.63(6) . . ?
F2 P1 F5 89.90(6) . . ?
F2 P1 F6 90.00(7) . . ?
F3 P1 F2 90.40(6) . . ?
F3 P1 F4 89.96(6) . . ?
F3 P1 F5 179.70(6) . . ?
F3 P1 F6 90.20(6) . . ?
F4 P1 F5 89.74(6) . . ?
F4 P1 F6 89.92(6) . . ?
F6 P1 F5 89.84(6) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3b_21srv438
_database_code_depnum_ccdc_archive 'CCDC 2170172'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H14 Cl Ru, F6 P'
_chemical_formula_sum            'C13 H14 Cl F6 P Ru'
_chemical_formula_weight         451.73
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.9414(2)
_cell_length_b                   15.3352(4)
_cell_length_c                   7.3463(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.6140(10)
_cell_angle_gamma                90
_cell_volume                     756.70(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.61
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.3380
_exptl_absorpt_correction_T_min  0.2970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0539 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18388
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.994
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C7 MM CPAD'
_diffrn_detector_area_resol_mean 54.8
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3872
_reflns_number_total             3986
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         2.024
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.047
_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)+(0.0275P)²+0.3876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49
 0.51
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.09500(3) 0.74091(3) 0.46644(3) 0.01101(7) Uani 1 1 d . . . . .
Cl1 Cl -0.04269(15) 0.68043(7) 0.88504(12) 0.0259(2) Uani 1 1 d . . . . .
C1 C -0.1016(6) 0.7123(3) 0.6514(5) 0.0141(7) Uani 1 1 d . . . . .
C2 C -0.1333(5) 0.6471(3) 0.5114(6) 0.0148(7) Uani 1 1 d . . . . .
C3 C -0.1835(5) 0.6752(3) 0.3208(6) 0.0168(7) Uani 1 1 d . . . . .
H3 H -0.205303 0.632853 0.223306 0.020 Uiso 1 1 calc R U . . .
C4 C -0.2016(5) 0.7636(2) 0.2736(5) 0.0179(9) Uani 1 1 d . . . . .
H4 H -0.235257 0.781065 0.145392 0.022 Uiso 1 1 calc R U . . .
C5 C -0.1693(6) 0.8266(3) 0.4178(7) 0.0178(8) Uani 1 1 d . . . . .
H5 H -0.182070 0.886626 0.384758 0.021 Uiso 1 1 calc R U . . .
C6 C -0.1188(6) 0.8033(3) 0.6094(6) 0.0159(7) Uani 1 1 d . . . . .
C7 C -0.0865(6) 0.8708(3) 0.7614(6) 0.0271(9) Uani 1 1 d . . . . .
H7A H 0.042658 0.861012 0.850733 0.041 Uiso 1 1 calc R U . . .
H7B H -0.192560 0.866565 0.827347 0.041 Uiso 1 1 calc R U . . .
H7C H -0.088585 0.928910 0.705573 0.041 Uiso 1 1 calc R U . . .
C8 C -0.1169(6) 0.5515(3) 0.5610(6) 0.0231(8) Uani 1 1 d . . . . .
H8A H -0.119937 0.517137 0.447795 0.035 Uiso 1 1 calc R U . . .
H8B H -0.228723 0.534438 0.612275 0.035 Uiso 1 1 calc R U . . .
H8C H 0.008622 0.540749 0.655106 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3655(8) 0.8181(4) 0.5246(8) 0.0209(11) Uani 1 1 d . . . . .
H11 H 0.370812 0.876925 0.566035 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3993(4) 0.7433(4) 0.6419(4) 0.0193(6) Uani 1 1 d . . . . .
H12 H 0.431903 0.743354 0.775552 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3760(7) 0.6685(5) 0.5249(7) 0.0203(11) Uani 1 1 d . . . . .
H13 H 0.390076 0.609627 0.566229 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3283(8) 0.6970(4) 0.3359(7) 0.0200(11) Uani 1 1 d . . . . .
H14 H 0.304295 0.660466 0.228097 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3223(8) 0.7899(4) 0.3345(8) 0.0250(12) Uani 1 1 d . . . . .
H15 H 0.294433 0.826295 0.226290 0.030 Uiso 1 1 calc R U . . .
P1 P 0.4919(2) 0.49061(10) 0.98484(18) 0.01511(16) Uani 1 1 d . . . . .
F1 F 0.7264(5) 0.5031(2) 1.0372(5) 0.0303(7) Uani 1 1 d . . . . .
F2 F 0.4900(5) 0.4785(2) 0.7669(4) 0.0246(6) Uani 1 1 d . . . . .
F3 F 0.5208(5) 0.38688(19) 1.0147(4) 0.0255(6) Uani 1 1 d . . . . .
F4 F 0.4914(5) 0.50148(19) 1.2014(4) 0.0269(7) Uani 1 1 d . . . . .
F5 F 0.4629(5) 0.59350(18) 0.9539(4) 0.0269(7) Uani 1 1 d . . . . .
F6 F 0.2550(5) 0.4775(2) 0.9318(4) 0.0285(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.199(4) . ?
Ru1 C2 2.226(4) . ?
Ru1 C3 2.203(4) . ?
Ru1 C4 2.212(4) . ?
Ru1 C5 2.212(4) . ?
Ru1 C6 2.238(4) . ?
Ru1 C11 2.169(5) . ?
Ru1 C12 2.180(3) . ?
Ru1 C13 2.191(5) . ?
Ru1 C14 2.186(5) . ?
Ru1 C15 2.183(5) . ?
Cl1 C1 1.731(4) . ?
C1 C2 1.411(5) . ?
C1 C6 1.427(7) . ?
C2 C3 1.421(5) . ?
C2 C8 1.508(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(6) . ?
C6 C7 1.498(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.418(8) . ?
C11 C15 1.420(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.419(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.425(5) . ?
C15 H15 0.9500 . ?
P1 F1 1.587(4) . ?
P1 F2 1.609(3) . ?
P1 F3 1.611(3) . ?
P1 F4 1.601(3) . ?
P1 F5 1.600(3) . ?
P1 F6 1.604(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 37.19(14) . . ?
C1 Ru1 C3 66.63(14) . . ?
C1 Ru1 C4 78.74(14) . . ?
C1 Ru1 C5 66.40(15) . . ?
C1 Ru1 C6 37.52(18) . . ?
C2 Ru1 C6 67.98(16) . . ?
C3 Ru1 C2 37.43(15) . . ?
C3 Ru1 C4 36.89(17) . . ?
C3 Ru1 C5 66.60(17) . . ?
C3 Ru1 C6 79.55(14) . . ?
C4 Ru1 C2 67.31(14) . . ?
C4 Ru1 C6 67.24(15) . . ?
C5 Ru1 C2 79.36(13) . . ?
C5 Ru1 C4 37.16(16) . . ?
C5 Ru1 C6 36.90(16) . . ?
C11 Ru1 C1 128.95(17) . . ?
C11 Ru1 C2 159.54(17) . . ?
C11 Ru1 C3 162.79(17) . . ?
C11 Ru1 C4 131.28(18) . . ?
C11 Ru1 C5 110.4(2) . . ?
C11 Ru1 C6 108.56(18) . . ?
C11 Ru1 C12 38.1(2) . . ?
C11 Ru1 C13 63.52(13) . . ?
C11 Ru1 C14 63.5(2) . . ?
C11 Ru1 C15 38.1(2) . . ?
C12 Ru1 C1 107.33(13) . . ?
C12 Ru1 C2 122.91(18) . . ?
C12 Ru1 C3 153.6(2) . . ?
C12 Ru1 C4 169.2(2) . . ?
C12 Ru1 C5 136.6(2) . . ?
C12 Ru1 C6 111.95(15) . . ?
C12 Ru1 C13 37.9(2) . . ?
C12 Ru1 C14 63.26(17) . . ?
C12 Ru1 C15 63.62(18) . . ?
C13 Ru1 C1 116.01(17) . . ?
C13 Ru1 C2 105.99(19) . . ?
C13 Ru1 C3 119.5(2) . . ?
C13 Ru1 C4 147.54(18) . . ?
C13 Ru1 C5 173.9(2) . . ?
C13 Ru1 C6 141.99(17) . . ?
C14 Ru1 C1 148.58(19) . . ?
C14 Ru1 C2 120.00(18) . . ?
C14 Ru1 C3 107.61(17) . . ?
C14 Ru1 C4 116.11(17) . . ?
C14 Ru1 C5 142.03(18) . . ?
C14 Ru1 C6 171.90(19) . . ?
C14 Ru1 C13 37.66(18) . . ?
C15 Ru1 C1 166.83(18) . . ?
C15 Ru1 C2 155.48(19) . . ?
C15 Ru1 C3 125.86(19) . . ?
C15 Ru1 C4 108.75(17) . . ?
C15 Ru1 C5 112.74(18) . . ?
C15 Ru1 C6 134.5(2) . . ?
C15 Ru1 C13 63.5(2) . . ?
C15 Ru1 C14 38.08(14) . . ?
Cl1 C1 Ru1 129.8(2) . . ?
C2 C1 Ru1 72.4(2) . . ?
C2 C1 Cl1 118.5(3) . . ?
C2 C1 C6 123.1(4) . . ?
C6 C1 Ru1 72.7(2) . . ?
C6 C1 Cl1 118.4(3) . . ?
C1 C2 Ru1 70.4(2) . . ?
C1 C2 C3 117.2(4) . . ?
C1 C2 C8 121.6(4) . . ?
C3 C2 Ru1 70.4(2) . . ?
C3 C2 C8 121.2(4) . . ?
C8 C2 Ru1 130.6(3) . . ?
Ru1 C3 H3 129.2 . . ?
C2 C3 Ru1 72.1(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 Ru1 71.9(2) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
Ru1 C4 H4 129.5 . . ?
C3 C4 Ru1 71.2(2) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 Ru1 71.4(2) . . ?
C5 C4 H4 120.3 . . ?
Ru1 C5 H5 129.6 . . ?
C4 C5 Ru1 71.4(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 Ru1 72.5(2) . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 Ru1 69.8(2) . . ?
C1 C6 C7 121.7(4) . . ?
C5 C6 Ru1 70.5(2) . . ?
C5 C6 C1 116.8(4) . . ?
C5 C6 C7 121.5(4) . . ?
C7 C6 Ru1 130.8(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Ru1 C11 H11 122.9 . . ?
C12 C11 Ru1 71.4(3) . . ?
C12 C11 H11 125.9 . . ?
C12 C11 C15 108.3(5) . . ?
C15 C11 Ru1 71.5(3) . . ?
C15 C11 H11 125.9 . . ?
Ru1 C12 H12 123.6 . . ?
C11 C12 Ru1 70.5(2) . . ?
C11 C12 H12 126.0 . . ?
C11 C12 C13 108.0(3) . . ?
C13 C12 Ru1 71.5(2) . . ?
C13 C12 H12 126.0 . . ?
Ru1 C13 H13 124.0 . . ?
C12 C13 Ru1 70.6(3) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 Ru1 71.0(3) . . ?
C14 C13 C12 108.0(5) . . ?
C14 C13 H13 126.0 . . ?
Ru1 C14 H14 123.6 . . ?
C13 C14 Ru1 71.4(3) . . ?
C13 C14 H14 125.8 . . ?
C13 C14 C15 108.4(6) . . ?
C15 C14 Ru1 70.8(3) . . ?
C15 C14 H14 125.8 . . ?
Ru1 C15 H15 123.8 . . ?
C11 C15 Ru1 70.4(3) . . ?
C11 C15 C14 107.4(5) . . ?
C11 C15 H15 126.3 . . ?
C14 C15 Ru1 71.1(3) . . ?
C14 C15 H15 126.3 . . ?
F1 P1 F2 90.31(19) . . ?
F1 P1 F3 90.08(19) . . ?
F1 P1 F4 90.33(17) . . ?
F1 P1 F5 90.00(19) . . ?
F1 P1 F6 179.7(2) . . ?
F2 P1 F3 89.48(17) . . ?
F4 P1 F2 179.1(2) . . ?
F4 P1 F3 89.92(17) . . ?
F4 P1 F6 89.7(2) . . ?
F5 P1 F2 90.22(17) . . ?
F5 P1 F3 179.7(2) . . ?
F5 P1 F4 90.38(17) . . ?
F5 P1 F6 90.27(19) . . ?
F6 P1 F2 89.63(16) . . ?
F6 P1 F3 89.65(19) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49
2 0.51

####################################################################### 
# 
# 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_3a_22srv007
_database_code_depnum_ccdc_archive 'CCDC 2170173'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H14 F Ru, 2(F3 P0.5)'
_chemical_formula_sum            'C13 H14 F7 P Ru'
_chemical_formula_weight         435.28
_chemical_melting_point          ?
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'
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'

_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                   7.0290(2)
_cell_length_b                   15.3782(5)
_cell_length_c                   13.9470(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.0623(12)
_cell_angle_gamma                90
_cell_volume                     1468.57(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      31.58
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.3380
_exptl_absorpt_correction_T_min  0.2899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8577.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26106
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3956
_reflns_number_total             4275
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+1.3212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F7) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F6A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: F5A(0.3) F6(0.7) F6A(0.3) F7(0.7)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.40087(2) 0.73953(2) 0.76546(2) 0.01285(5) Uani 1 1 d . . . . .
F1 F 0.54196(18) 0.69670(9) 0.56669(8) 0.0305(3) Uani 1 1 d . . . . .
C1 C 0.5916(3) 0.71331(13) 0.66374(13) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.6106(3) 0.64201(12) 0.72855(14) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.6609(3) 0.66185(13) 0.83074(14) 0.0220(4) Uani 1 1 d . . . . .
H3 H 0.672498 0.616055 0.877418 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6935(3) 0.74796(14) 0.86385(15) 0.0246(4) Uani 1 1 d . . . . .
H4 H 0.729357 0.759701 0.932450 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6735(3) 0.81707(13) 0.79592(16) 0.0245(4) Uani 1 1 d . . . . .
H5 H 0.696134 0.875075 0.819144 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6200(3) 0.80089(12) 0.69340(15) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.5988(3) 0.87229(15) 0.61836(19) 0.0356(5) Uani 1 1 d . . . . .
H7A H 0.479810 0.862828 0.567173 0.053 Uiso 1 1 calc R U . . .
H7B H 0.712344 0.872223 0.588522 0.053 Uiso 1 1 calc R U . . .
H7C H 0.590374 0.928428 0.650392 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5817(3) 0.55050(13) 0.69132(18) 0.0298(4) Uani 1 1 d . . . . .
H8A H 0.565837 0.511979 0.744950 0.045 Uiso 1 1 calc R U . . .
H8B H 0.695688 0.532135 0.666959 0.045 Uiso 1 1 calc R U . . .
H8C H 0.464610 0.547517 0.637706 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1856(3) 0.79659(14) 0.83773(15) 0.0246(4) Uani 1 1 d . . . . .
H11 H 0.218175 0.834875 0.892453 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1402(3) 0.82105(13) 0.73677(15) 0.0230(4) Uani 1 1 d . . . . .
H12 H 0.136784 0.878727 0.712034 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1010(3) 0.74416(13) 0.67953(16) 0.0237(4) Uani 1 1 d . . . . .
H13 H 0.066998 0.741349 0.609689 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1213(3) 0.67230(13) 0.74457(16) 0.0248(4) Uani 1 1 d . . . . .
H14 H 0.103023 0.612916 0.725982 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1734(3) 0.70433(14) 0.84188(16) 0.0253(4) Uani 1 1 d . . . . .
H15 H 0.196286 0.670170 0.900114 0.030 Uiso 1 1 calc R U . . .
P1 P 1.000000 0.500000 1.000000 0.01305(11) Uani 1 2 d S . P . .
F2 F 0.98243(18) 0.51158(7) 0.88411(8) 0.0227(2) Uani 1 1 d . . . . .
F3 F 0.98923(16) 0.60377(6) 1.01186(8) 0.0196(2) Uani 1 1 d . . . . .
F4 F 0.76716(16) 0.49417(7) 0.98156(9) 0.0243(2) Uani 1 1 d . . . . .
P2 P 0.000000 0.500000 0.500000 0.01832(13) Uani 1 2 d S . P . .
F5 F 0.0329(2) 0.48462(8) 0.61644(9) 0.0332(3) Uani 1 1 d . . . . .
F5A F 0.2070(8) 0.5383(5) 0.5002(4) 0.0476(14) Uani 0.3 1 d . U P A 2
F6 F 0.1828(4) 0.4398(2) 0.50176(19) 0.0518(7) Uani 0.7 1 d . U P A 1
F6A F 0.0774(11) 0.4050(3) 0.4864(4) 0.0473(16) Uani 0.3 1 d . U P A 2
F7 F 0.1386(4) 0.58253(17) 0.52466(17) 0.0500(7) Uani 0.7 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.1982(17) . ?
Ru1 C2 2.2430(17) . ?
Ru1 C3 2.2007(18) . ?
Ru1 C4 2.2036(19) . ?
Ru1 C5 2.2152(19) . ?
Ru1 C6 2.2300(17) . ?
Ru1 C11 2.1829(18) . ?
Ru1 C12 2.1811(18) . ?
Ru1 C13 2.1778(19) . ?
Ru1 C14 2.1811(18) . ?
Ru1 C15 2.1810(18) . ?
F1 C1 1.344(2) . ?
C1 C2 1.408(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.422(3) . ?
C2 C8 1.498(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(3) . ?
C6 C7 1.501(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.422(3) . ?
C11 C15 1.423(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.419(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.416(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.412(3) . ?
C15 H15 0.9500 . ?
P1 F2 1.6029(11) 3_767 ?
P1 F2 1.6029(11) . ?
P1 F3 1.6079(10) . ?
P1 F3 1.6079(10) 3_767 ?
P1 F4 1.6008(11) . ?
P1 F4 1.6008(11) 3_767 ?
P2 F5 1.6053(12) . ?
P2 F5 1.6053(12) 3_566 ?
P2 F5A 1.569(5) . ?
P2 F5A 1.569(5) 3_566 ?
P2 F6 1.579(2) . ?
P2 F6 1.579(2) 3_566 ?
P2 F6A 1.585(5) . ?
P2 F6A 1.585(5) 3_566 ?
P2 F7 1.589(2) 3_566 ?
P2 F7 1.589(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 36.95(7) . . ?
C1 Ru1 C3 66.23(7) . . ?
C1 Ru1 C4 78.06(7) . . ?
C1 Ru1 C5 66.12(7) . . ?
C1 Ru1 C6 37.12(7) . . ?
C3 Ru1 C2 37.30(7) . . ?
C3 Ru1 C4 37.18(7) . . ?
C3 Ru1 C5 67.13(8) . . ?
C3 Ru1 C6 79.78(7) . . ?
C4 Ru1 C2 67.21(7) . . ?
C4 Ru1 C5 37.20(8) . . ?
C4 Ru1 C6 67.24(8) . . ?
C5 Ru1 C2 79.57(7) . . ?
C5 Ru1 C6 37.14(8) . . ?
C6 Ru1 C2 67.83(7) . . ?
C11 Ru1 C1 163.58(8) . . ?
C11 Ru1 C2 159.23(7) . . ?
C11 Ru1 C3 128.66(8) . . ?
C11 Ru1 C4 109.62(8) . . ?
C11 Ru1 C5 110.79(8) . . ?
C11 Ru1 C6 131.26(8) . . ?
C12 Ru1 C1 126.62(7) . . ?
C12 Ru1 C2 155.60(8) . . ?
C12 Ru1 C3 166.52(8) . . ?
C12 Ru1 C4 135.05(8) . . ?
C12 Ru1 C5 112.34(7) . . ?
C12 Ru1 C6 108.13(7) . . ?
C12 Ru1 C11 38.04(8) . . ?
C13 Ru1 C1 107.84(7) . . ?
C13 Ru1 C2 120.02(7) . . ?
C13 Ru1 C3 148.80(8) . . ?
C13 Ru1 C4 172.77(8) . . ?
C13 Ru1 C5 140.87(8) . . ?
C13 Ru1 C6 114.79(7) . . ?
C13 Ru1 C11 63.59(8) . . ?
C13 Ru1 C12 37.98(7) . . ?
C13 Ru1 C14 37.92(8) . . ?
C13 Ru1 C15 63.36(8) . . ?
C14 Ru1 C1 119.30(8) . . ?
C14 Ru1 C2 105.76(7) . . ?
C14 Ru1 C3 115.91(8) . . ?
C14 Ru1 C4 142.87(8) . . ?
C14 Ru1 C5 174.34(7) . . ?
C14 Ru1 C6 146.48(8) . . ?
C14 Ru1 C11 63.55(8) . . ?
C14 Ru1 C12 63.50(8) . . ?
C15 Ru1 C1 153.04(8) . . ?
C15 Ru1 C2 122.61(7) . . ?
C15 Ru1 C3 107.17(7) . . ?
C15 Ru1 C4 113.25(8) . . ?
C15 Ru1 C5 137.56(8) . . ?
C15 Ru1 C6 169.33(8) . . ?
C15 Ru1 C11 38.07(8) . . ?
C15 Ru1 C12 63.51(7) . . ?
C15 Ru1 C14 37.78(8) . . ?
F1 C1 Ru1 128.88(12) . . ?
F1 C1 C2 117.64(17) . . ?
F1 C1 C6 117.68(17) . . ?
C2 C1 Ru1 73.25(10) . . ?
C2 C1 C6 124.68(17) . . ?
C6 C1 Ru1 72.66(10) . . ?
C1 C2 Ru1 69.79(10) . . ?
C1 C2 C3 116.26(17) . . ?
C1 C2 C8 121.56(18) . . ?
C3 C2 Ru1 69.73(10) . . ?
C3 C2 C8 122.18(18) . . ?
C8 C2 Ru1 131.52(13) . . ?
Ru1 C3 H3 128.4 . . ?
C2 C3 Ru1 72.96(10) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 Ru1 71.52(11) . . ?
C4 C3 C2 121.15(18) . . ?
C4 C3 H3 119.4 . . ?
Ru1 C4 H4 129.5 . . ?
C3 C4 Ru1 71.30(11) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.39(19) . . ?
C5 C4 Ru1 71.85(11) . . ?
C5 C4 H4 119.8 . . ?
Ru1 C5 H5 129.9 . . ?
C4 C5 Ru1 70.95(11) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.63(18) . . ?
C6 C5 Ru1 71.99(10) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 Ru1 70.22(10) . . ?
C1 C6 C5 116.87(17) . . ?
C1 C6 C7 120.60(19) . . ?
C5 C6 Ru1 70.86(10) . . ?
C5 C6 C7 122.51(19) . . ?
C7 C6 Ru1 130.84(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Ru1 C11 H11 123.6 . . ?
C12 C11 Ru1 70.91(10) . . ?
C12 C11 H11 126.2 . . ?
C12 C11 C15 107.56(17) . . ?
C15 C11 Ru1 70.89(10) . . ?
C15 C11 H11 126.2 . . ?
Ru1 C12 H12 123.7 . . ?
C11 C12 Ru1 71.05(10) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 Ru1 70.88(11) . . ?
C13 C12 C11 107.96(17) . . ?
C13 C12 H12 126.0 . . ?
Ru1 C13 H13 123.4 . . ?
C12 C13 Ru1 71.13(11) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 Ru1 71.17(11) . . ?
C14 C13 C12 108.14(19) . . ?
C14 C13 H13 125.9 . . ?
Ru1 C14 H14 123.6 . . ?
C13 C14 Ru1 70.91(11) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 Ru1 71.11(11) . . ?
C15 C14 C13 108.06(18) . . ?
C15 C14 H14 126.0 . . ?
Ru1 C15 H15 123.6 . . ?
C11 C15 Ru1 71.04(10) . . ?
C11 C15 H15 125.9 . . ?
C14 C15 Ru1 71.12(10) . . ?
C14 C15 C11 108.28(17) . . ?
C14 C15 H15 125.9 . . ?
F2 P1 F2 180.00(8) . 3_767 ?
F2 P1 F3 90.07(5) 3_767 . ?
F2 P1 F3 89.93(5) . . ?
F2 P1 F3 89.93(5) 3_767 3_767 ?
F2 P1 F3 90.07(5) . 3_767 ?
F3 P1 F3 180.0 3_767 . ?
F4 P1 F2 90.07(6) 3_767 3_767 ?
F4 P1 F2 89.93(6) 3_767 . ?
F4 P1 F2 90.07(6) . . ?
F4 P1 F2 89.93(6) . 3_767 ?
F4 P1 F3 89.89(6) . 3_767 ?
F4 P1 F3 90.11(6) 3_767 3_767 ?
F4 P1 F3 89.89(6) 3_767 . ?
F4 P1 F3 90.11(6) . . ?
F4 P1 F4 180.00(8) . 3_767 ?
F5 P2 F5 180.0 . 3_566 ?
F5A P2 F5 82.4(2) 3_566 . ?
F5A P2 F5 97.6(2) . . ?
F5A P2 F5A 180.00(14) 3_566 . ?
F5A P2 F6A 90.2(4) . . ?
F5A P2 F6A 89.8(4) 3_566 . ?
F5A P2 F7 145.4(2) . 3_566 ?
F5A P2 F7 34.6(2) 3_566 3_566 ?
F6 P2 F5 88.12(10) 3_566 3_566 ?
F6 P2 F5 91.88(10) . 3_566 ?
F6 P2 F5 91.88(10) 3_566 . ?
F6 P2 F5 88.12(10) . . ?
F6 P2 F6 180.0 3_566 . ?
F6 P2 F6A 146.9(2) . 3_566 ?
F6 P2 F6A 33.1(2) 3_566 3_566 ?
F6 P2 F7 89.55(17) . 3_566 ?
F6 P2 F7 90.45(17) . . ?
F6 P2 F7 89.55(17) 3_566 . ?
F6 P2 F7 90.45(17) 3_566 3_566 ?
F6A P2 F5 90.6(2) . . ?
F6A P2 F5 89.4(2) 3_566 . ?
F6A P2 F6A 180.0 3_566 . ?
F6A P2 F7 123.5(3) 3_566 3_566 ?
F6A P2 F7 56.5(3) . 3_566 ?
F7 P2 F5 92.43(10) . 3_566 ?
F7 P2 F5 92.43(10) 3_566 . ?
F7 P2 F5 87.57(10) 3_566 3_566 ?
F7 P2 F5 87.57(10) . . ?
F7 P2 F7 180.0 3_566 . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3c_21srv062
_database_code_depnum_ccdc_archive 'CCDC 2170170'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-10
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H14 N O2 Ru, F6 P'
_chemical_formula_sum            'C13 H14 F6 N O2 P Ru'
_chemical_formula_weight         462.29
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.7069(7)
_cell_length_b                   14.2729(6)
_cell_length_c                   14.1391(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.2030(10)
_cell_angle_gamma                90
_cell_volume                     3121.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0554 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.9215.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C7 MM CPAD'
_diffrn_detector_area_resol_mean 54.8
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8198
_reflns_number_total             9078
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9078
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+3.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1AA-N1A \\sim O1A-N1A
 with sigma of 0.002
 P1-F2A \\sim P1-F2 \\sim P1-F5 \\sim P1-F1A \\sim P1-F1 \\sim P1-F4 \\sim
P1-F3A \\sim P1-F3 \\sim P1-F5A ~
 P1-F6 \\sim P1-F6A \\sim P1-F4A
 with sigma of 0.002
3. Others
 Fixed Sof: O1A(0.7) O1AA(0.3) F1(0.9) F1A(0.1) F2(0.9) F2A(0.1) F3(0.9)
 F3A(0.1) F4(0.9) F4A(0.1) F5(0.9) F5A(0.1) F6(0.9) F6A(0.1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C3A(H3A), C4A(H4A), C5A(H5A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C13A(H13A)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.47239(2) 0.31525(2) 0.28828(2) 0.01309(4) Uani 1 1 d . . . . .
O1 O 0.22816(10) 0.25179(13) 0.30990(13) 0.0365(4) Uani 1 1 d . . . . .
O2 O 0.24252(10) 0.31434(14) 0.17715(12) 0.0366(4) Uani 1 1 d . . . . .
N1 N 0.27008(10) 0.29116(14) 0.26700(13) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.36144(11) 0.31229(13) 0.33152(13) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.38824(13) 0.40747(13) 0.33888(14) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.47607(13) 0.42481(14) 0.39974(15) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.497464 0.487115 0.405933 0.027 Uiso 1 1 calc R U . . .
C4 C 0.53250(13) 0.35211(15) 0.45130(14) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.591309 0.365552 0.491400 0.028 Uiso 1 1 calc R U . . .
C5 C 0.50182(13) 0.25931(14) 0.44350(14) 0.0204(4) Uani 1 1 d . . . . .
H5 H 0.540178 0.210994 0.479972 0.025 Uiso 1 1 calc R U . . .
C6 C 0.41518(12) 0.23654(13) 0.38257(13) 0.0170(3) Uani 1 1 d . . . . .
C7 C 0.38554(15) 0.13637(14) 0.37076(16) 0.0274(4) Uani 1 1 d . . . . .
H7A H 0.348672 0.124376 0.299251 0.041 Uiso 1 1 calc R U . . .
H7B H 0.352678 0.124570 0.414140 0.041 Uiso 1 1 calc R U . . .
H7C H 0.435925 0.094797 0.391199 0.041 Uiso 1 1 calc R U . . .
C8 C 0.32834(16) 0.48651(16) 0.28687(18) 0.0327(5) Uani 1 1 d . . . . .
H8A H 0.361363 0.544920 0.296933 0.049 Uiso 1 1 calc R U . . .
H8B H 0.283986 0.492911 0.316131 0.049 Uiso 1 1 calc R U . . .
H8C H 0.300618 0.473225 0.213626 0.049 Uiso 1 1 calc R U . . .
C9 C 0.48573(18) 0.21304(16) 0.1820(2) 0.0366(6) Uani 1 1 d . . . . .
H9 H 0.472715 0.148467 0.184178 0.044 Uiso 1 1 calc R U . . .
C10 C 0.42744(15) 0.2830(2) 0.12660(16) 0.0355(6) Uani 1 1 d . . . . .
H10 H 0.368265 0.273769 0.084798 0.043 Uiso 1 1 calc R U . . .
C11 C 0.47213(14) 0.36921(16) 0.14386(15) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.448355 0.428150 0.116006 0.032 Uiso 1 1 calc R U . . .
C12 C 0.55864(13) 0.35215(15) 0.21006(15) 0.0236(4) Uani 1 1 d . . . . .
H12 H 0.603332 0.397617 0.234245 0.028 Uiso 1 1 calc R U . . .
C13 C 0.56686(15) 0.25558(17) 0.23385(17) 0.0299(5) Uani 1 1 d . . . . .
H13 H 0.617978 0.224728 0.277094 0.036 Uiso 1 1 calc R U . . .
Ru1A Ru 0.97964(2) 0.23350(2) 0.95551(2) 0.01376(4) Uani 1 1 d . . . . .
O1A O 0.9033(2) 0.4653(3) 0.7372(2) 0.0451(9) Uani 0.7 1 d D . P A 3
O1AA O 0.9557(7) 0.4761(6) 0.7658(7) 0.069(3) Uani 0.3 1 d D . P A 4
O2A O 0.92363(15) 0.46955(12) 0.89602(15) 0.0465(5) Uani 1 1 d . . . . .
N1A N 0.93042(13) 0.43110(12) 0.82458(15) 0.0297(4) Uani 1 1 d D . . . .
C1A C 0.95715(13) 0.33148(13) 0.83177(14) 0.0186(3) Uani 1 1 d . . . . .
C2A C 0.89108(12) 0.26319(14) 0.79467(13) 0.0184(3) Uani 1 1 d . . . . .
C3A C 0.91877(13) 0.16879(14) 0.80269(14) 0.0207(4) Uani 1 1 d . . . . .
H3A H 0.877012 0.120121 0.780293 0.025 Uiso 1 1 calc R U . . .
C4A C 1.00736(13) 0.14593(14) 0.84340(15) 0.0225(4) Uani 1 1 d . . . . .
H4A H 1.024514 0.082093 0.847968 0.027 Uiso 1 1 calc R U . . .
C5A C 1.07080(13) 0.21640(16) 0.87739(15) 0.0234(4) Uani 1 1 d . . . . .
H5A H 1.130223 0.199565 0.904140 0.028 Uiso 1 1 calc R U . . .
C6A C 1.04717(13) 0.31189(14) 0.87222(15) 0.0221(4) Uani 1 1 d . . . . .
C7A C 1.11439(16) 0.38723(19) 0.9085(2) 0.0399(6) Uani 1 1 d . . . . .
H7AA H 1.094310 0.436674 0.942298 0.060 Uiso 1 1 calc R U . . .
H7AB H 1.124432 0.413720 0.849975 0.060 Uiso 1 1 calc R U . . .
H7AC H 1.168378 0.360561 0.956889 0.060 Uiso 1 1 calc R U . . .
C8A C 0.79683(14) 0.28791(18) 0.75023(16) 0.0314(5) Uani 1 1 d . . . . .
H8AA H 0.762330 0.232075 0.749058 0.047 Uiso 1 1 calc R U . . .
H8AB H 0.781640 0.311322 0.680447 0.047 Uiso 1 1 calc R U . . .
H8AC H 0.784957 0.336485 0.792166 0.047 Uiso 1 1 calc R U . . .
C9A C 1.03222(13) 0.28699(15) 1.11134(14) 0.0214(4) Uani 1 1 d . . . . .
H9A H 1.074179 0.335467 1.133542 0.026 Uiso 1 1 calc R U . . .
C10A C 0.94120(13) 0.29940(17) 1.07110(15) 0.0259(4) Uani 1 1 d . . . . .
H10A H 0.911737 0.357683 1.061667 0.031 Uiso 1 1 calc R U . . .
C11A C 0.90192(15) 0.2103(2) 1.04747(16) 0.0349(6) Uani 1 1 d . . . . .
H11A H 0.841570 0.198045 1.019354 0.042 Uiso 1 1 calc R U . . .
C12A C 0.96903(17) 0.14228(17) 1.07337(16) 0.0345(5) Uani 1 1 d . . . . .
H12A H 0.961187 0.076403 1.065650 0.041 Uiso 1 1 calc R U . . .
C13A C 1.04969(14) 0.18956(15) 1.11268(14) 0.0251(4) Uani 1 1 d . . . . .
H13A H 1.105224 0.161188 1.135689 0.030 Uiso 1 1 calc R U . . .
P1 P 0.73961(3) 0.52809(4) 0.44331(4) 0.02403(11) Uani 1 1 d D . . . .
F1 F 0.63845(8) 0.52813(14) 0.3806(2) 0.0696(7) Uani 0.9 1 d D . P B 1
F1A F 0.6637(5) 0.5466(9) 0.4823(9) 0.026(2) Uiso 0.1 1 d D . P B 2
F2 F 0.74739(13) 0.61720(15) 0.38058(18) 0.0713(7) Uani 0.9 1 d D . P B 1
F2A F 0.7441(9) 0.63874(14) 0.4486(11) 0.030(3) Uiso 0.1 1 d D . P B 2
F3 F 0.74797(16) 0.45774(18) 0.36088(18) 0.0837(8) Uani 0.9 1 d D . P B 1
F3A F 0.7275(9) 0.41819(17) 0.4434(11) 0.029(3) Uiso 0.1 1 d D . P B 2
F4 F 0.73255(14) 0.43959(13) 0.50683(17) 0.0609(6) Uani 0.9 1 d D . P B 1
F4A F 0.8042(8) 0.5332(10) 0.5588(4) 0.038(3) Uiso 0.1 1 d D . P B 2
F5 F 0.73247(18) 0.59804(16) 0.52606(18) 0.0777(7) Uani 0.9 1 d D . P B 1
F5A F 0.8159(7) 0.5110(12) 0.4049(12) 0.049(4) Uiso 0.1 1 d D . P B 2
F6 F 0.84156(8) 0.52716(13) 0.49827(17) 0.0547(5) Uani 0.9 1 d D . P B 1
F6A F 0.6735(8) 0.5204(10) 0.3289(4) 0.037(3) Uiso 0.1 1 d D . P B 2
P1A P 0.70090(3) 0.41286(3) 0.99883(4) 0.01679(9) Uani 1 1 d . . . . .
F7 F 0.70370(8) 0.52407(8) 0.98651(10) 0.0253(2) Uani 1 1 d . . . . .
F8 F 0.76290(9) 0.40108(10) 0.93680(10) 0.0345(3) Uani 1 1 d . . . . .
F9 F 0.61794(8) 0.40834(9) 0.89328(9) 0.0287(3) Uani 1 1 d . . . . .
F10 F 0.63800(9) 0.42436(10) 1.05915(11) 0.0342(3) Uani 1 1 d . . . . .
F11 F 0.78348(8) 0.41732(10) 1.10312(9) 0.0320(3) Uani 1 1 d . . . . .
F12 F 0.69756(9) 0.30132(9) 1.00933(11) 0.0347(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.1605(17) . ?
Ru1 C2 2.2319(18) . ?
Ru1 C3 2.2045(19) . ?
Ru1 C4 2.2021(18) . ?
Ru1 C5 2.2091(18) . ?
Ru1 C6 2.2172(17) . ?
Ru1 C9 2.165(2) . ?
Ru1 C10 2.169(2) . ?
Ru1 C11 2.1808(19) . ?
Ru1 C12 2.1868(18) . ?
Ru1 C13 2.174(2) . ?
O1 N1 1.223(2) . ?
O2 N1 1.222(2) . ?
N1 C1 1.483(2) . ?
C1 C2 1.422(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.414(3) . ?
C2 C8 1.503(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(3) . ?
C6 C7 1.501(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.408(4) . ?
C9 C13 1.411(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.413(3) . ?
C13 H13 0.9500 . ?
Ru1A C1A 2.1589(18) . ?
Ru1A C2A 2.2354(18) . ?
Ru1A C3A 2.2125(18) . ?
Ru1A C4A 2.2009(19) . ?
Ru1A C5A 2.2068(19) . ?
Ru1A C6A 2.2171(18) . ?
Ru1A C9A 2.1787(19) . ?
Ru1A C10A 2.1821(19) . ?
Ru1A C11A 2.182(2) . ?
Ru1A C12A 2.174(2) . ?
Ru1A C13A 2.1762(19) . ?
O1A N1A 1.243(3) . ?
O1AA N1A 1.244(3) . ?
O2A N1A 1.192(2) . ?
N1A C1A 1.482(3) . ?
C1A C2A 1.416(3) . ?
C1A C6A 1.420(3) . ?
C2A C3A 1.415(3) . ?
C2A C8A 1.500(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.409(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.407(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.413(3) . ?
C6A C7A 1.498(3) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.419(3) . ?
C9A C13A 1.420(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.412(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.423(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.419(3) . ?
C13A H13A 0.9500 . ?
P1 F1 1.5843(12) . ?
P1 F1A 1.5833(17) . ?
P1 F2 1.5838(13) . ?
P1 F2A 1.5816(17) . ?
P1 F3 1.5840(14) . ?
P1 F3A 1.5816(17) . ?
P1 F4 1.5799(13) . ?
P1 F4A 1.5824(17) . ?
P1 F5 1.5766(13) . ?
P1 F5A 1.5809(17) . ?
P1 F6 1.5827(12) . ?
P1 F6A 1.5806(17) . ?
P1A F7 1.5994(13) . ?
P1A F8 1.5990(13) . ?
P1A F9 1.6091(12) . ?
P1A F10 1.5924(13) . ?
P1A F11 1.5951(13) . ?
P1A F12 1.6019(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 37.73(7) . . ?
C1 Ru1 C3 66.84(7) . . ?
C1 Ru1 C4 79.00(7) . . ?
C1 Ru1 C5 66.70(7) . . ?
C1 Ru1 C6 37.73(7) . . ?
C1 Ru1 C9 120.49(8) . . ?
C1 Ru1 C10 107.56(7) . . ?
C1 Ru1 C11 125.00(7) . . ?
C1 Ru1 C12 161.38(8) . . ?
C1 Ru1 C13 155.19(8) . . ?
C3 Ru1 C2 37.18(7) . . ?
C3 Ru1 C5 67.08(7) . . ?
C3 Ru1 C6 80.30(7) . . ?
C4 Ru1 C2 67.47(7) . . ?
C4 Ru1 C3 37.22(8) . . ?
C4 Ru1 C5 37.27(8) . . ?
C4 Ru1 C6 67.75(7) . . ?
C5 Ru1 C2 79.94(7) . . ?
C5 Ru1 C6 37.27(7) . . ?
C6 Ru1 C2 68.85(7) . . ?
C9 Ru1 C2 149.57(9) . . ?
C9 Ru1 C3 172.58(9) . . ?
C9 Ru1 C4 139.59(10) . . ?
C9 Ru1 C5 113.78(9) . . ?
C9 Ru1 C6 104.87(8) . . ?
C9 Ru1 C10 37.92(10) . . ?
C9 Ru1 C11 63.42(9) . . ?
C9 Ru1 C12 63.33(8) . . ?
C9 Ru1 C13 37.96(10) . . ?
C10 Ru1 C2 117.00(9) . . ?
C10 Ru1 C3 144.01(10) . . ?
C10 Ru1 C4 173.35(8) . . ?
C10 Ru1 C5 145.98(9) . . ?
C10 Ru1 C6 118.03(8) . . ?
C10 Ru1 C11 37.88(9) . . ?
C10 Ru1 C12 63.25(8) . . ?
C10 Ru1 C13 63.40(9) . . ?
C11 Ru1 C2 108.26(7) . . ?
C11 Ru1 C3 114.11(8) . . ?
C11 Ru1 C4 137.26(8) . . ?
C11 Ru1 C5 168.17(8) . . ?
C11 Ru1 C6 153.27(8) . . ?
C11 Ru1 C12 37.80(8) . . ?
C12 Ru1 C2 129.45(8) . . ?
C12 Ru1 C3 110.18(8) . . ?
C12 Ru1 C4 110.17(7) . . ?
C12 Ru1 C5 130.37(7) . . ?
C12 Ru1 C6 160.45(8) . . ?
C13 Ru1 C2 166.91(8) . . ?
C13 Ru1 C3 134.68(9) . . ?
C13 Ru1 C4 111.05(8) . . ?
C13 Ru1 C5 106.93(8) . . ?
C13 Ru1 C6 123.36(8) . . ?
C13 Ru1 C11 63.37(8) . . ?
C13 Ru1 C12 37.82(8) . . ?
O1 N1 C1 115.94(16) . . ?
O2 N1 O1 125.36(18) . . ?
O2 N1 C1 118.70(16) . . ?
N1 C1 Ru1 128.56(12) . . ?
C2 C1 Ru1 73.86(10) . . ?
C2 C1 N1 117.49(17) . . ?
C6 C1 Ru1 73.31(10) . . ?
C6 C1 N1 117.71(17) . . ?
C6 C1 C2 124.80(17) . . ?
C1 C2 Ru1 68.41(10) . . ?
C1 C2 C8 123.26(19) . . ?
C3 C2 Ru1 70.36(11) . . ?
C3 C2 C1 115.93(17) . . ?
C3 C2 C8 120.81(19) . . ?
C8 C2 Ru1 132.02(13) . . ?
Ru1 C3 H3 129.6 . . ?
C2 C3 Ru1 72.46(11) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 Ru1 71.30(11) . . ?
C4 C3 C2 121.63(18) . . ?
C4 C3 H3 119.2 . . ?
Ru1 C4 H4 129.2 . . ?
C3 C4 Ru1 71.48(11) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.00(18) . . ?
C5 C4 Ru1 71.64(11) . . ?
C5 C4 H4 120.0 . . ?
Ru1 C5 H5 130.8 . . ?
C4 C5 Ru1 71.09(11) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.46(18) . . ?
C6 C5 Ru1 71.67(10) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 Ru1 68.97(10) . . ?
C1 C6 C7 123.45(18) . . ?
C5 C6 Ru1 71.05(10) . . ?
C5 C6 C1 116.15(17) . . ?
C5 C6 C7 120.34(18) . . ?
C7 C6 Ru1 127.92(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Ru1 C9 H9 123.1 . . ?
C10 C9 Ru1 71.19(12) . . ?
C10 C9 H9 126.0 . . ?
C10 C9 C13 108.1(2) . . ?
C13 C9 Ru1 71.36(12) . . ?
C13 C9 H9 126.0 . . ?
Ru1 C10 H10 123.3 . . ?
C9 C10 Ru1 70.90(13) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.21(19) . . ?
C11 C10 Ru1 71.51(12) . . ?
C11 C10 H10 125.9 . . ?
Ru1 C11 H11 123.6 . . ?
C10 C11 Ru1 70.61(12) . . ?
C10 C11 H11 126.1 . . ?
C10 C11 C12 107.8(2) . . ?
C12 C11 Ru1 71.33(11) . . ?
C12 C11 H11 126.1 . . ?
Ru1 C12 H12 124.1 . . ?
C11 C12 Ru1 70.87(11) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 Ru1 70.61(11) . . ?
C13 C12 C11 107.96(19) . . ?
C13 C12 H12 126.0 . . ?
Ru1 C13 H13 123.4 . . ?
C9 C13 Ru1 70.67(12) . . ?
C9 C13 C12 108.0(2) . . ?
C9 C13 H13 126.0 . . ?
C12 C13 Ru1 71.58(11) . . ?
C12 C13 H13 126.0 . . ?
C1A Ru1A C2A 37.55(7) . . ?
C1A Ru1A C3A 66.67(7) . . ?
C1A Ru1A C4A 78.68(7) . . ?
C1A Ru1A C5A 66.91(7) . . ?
C1A Ru1A C6A 37.85(7) . . ?
C1A Ru1A C9A 118.22(8) . . ?
C1A Ru1A C10A 108.51(8) . . ?
C1A Ru1A C11A 128.35(9) . . ?
C1A Ru1A C12A 165.79(9) . . ?
C1A Ru1A C13A 151.16(8) . . ?
C3A Ru1A C2A 37.10(7) . . ?
C3A Ru1A C6A 80.23(7) . . ?
C4A Ru1A C2A 67.26(7) . . ?
C4A Ru1A C3A 37.23(7) . . ?
C4A Ru1A C5A 37.24(8) . . ?
C4A Ru1A C6A 67.44(8) . . ?
C5A Ru1A C2A 80.13(7) . . ?
C5A Ru1A C3A 67.33(8) . . ?
C5A Ru1A C6A 37.26(8) . . ?
C6A Ru1A C2A 68.78(7) . . ?
C9A Ru1A C2A 145.22(7) . . ?
C9A Ru1A C3A 174.16(8) . . ?
C9A Ru1A C4A 144.41(7) . . ?
C9A Ru1A C5A 117.01(8) . . ?
C9A Ru1A C6A 105.59(8) . . ?
C9A Ru1A C10A 37.98(7) . . ?
C9A Ru1A C11A 63.50(8) . . ?
C10A Ru1A C2A 114.28(7) . . ?
C10A Ru1A C3A 138.99(8) . . ?
C10A Ru1A C4A 170.33(8) . . ?
C10A Ru1A C5A 151.24(8) . . ?
C10A Ru1A C6A 122.22(8) . . ?
C10A Ru1A C11A 37.74(9) . . ?
C11A Ru1A C2A 108.71(8) . . ?
C11A Ru1A C3A 111.17(8) . . ?
C11A Ru1A C4A 132.66(9) . . ?
C11A Ru1A C5A 163.74(10) . . ?
C11A Ru1A C6A 158.39(9) . . ?
C12A Ru1A C2A 132.76(8) . . ?
C12A Ru1A C3A 110.98(8) . . ?
C12A Ru1A C4A 108.20(9) . . ?
C12A Ru1A C5A 126.08(9) . . ?
C12A Ru1A C6A 156.15(9) . . ?
C12A Ru1A C9A 63.46(8) . . ?
C12A Ru1A C10A 63.37(9) . . ?
C12A Ru1A C11A 38.12(10) . . ?
C12A Ru1A C13A 38.08(9) . . ?
C13A Ru1A C2A 170.84(8) . . ?
C13A Ru1A C3A 138.44(8) . . ?
C13A Ru1A C4A 113.17(8) . . ?
C13A Ru1A C5A 105.82(8) . . ?
C13A Ru1A C6A 120.18(8) . . ?
C13A Ru1A C9A 38.05(8) . . ?
C13A Ru1A C10A 63.66(8) . . ?
C13A Ru1A C11A 63.85(9) . . ?
O1A N1A C1A 115.6(2) . . ?
O1AA N1A C1A 111.8(5) . . ?
O2A N1A O1A 123.1(3) . . ?
O2A N1A O1AA 119.6(5) . . ?
O2A N1A C1A 120.41(18) . . ?
N1A C1A Ru1A 129.24(13) . . ?
C2A C1A Ru1A 74.15(11) . . ?
C2A C1A N1A 117.53(17) . . ?
C2A C1A C6A 124.90(17) . . ?
C6A C1A Ru1A 73.30(11) . . ?
C6A C1A N1A 117.53(18) . . ?
C1A C2A Ru1A 68.29(10) . . ?
C1A C2A C8A 122.75(18) . . ?
C3A C2A Ru1A 70.57(10) . . ?
C3A C2A C1A 116.11(17) . . ?
C3A C2A C8A 121.13(18) . . ?
C8A C2A Ru1A 131.08(14) . . ?
Ru1A C3A H3A 129.7 . . ?
C2A C3A Ru1A 72.33(10) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A Ru1A 70.94(11) . . ?
C4A C3A C2A 120.96(18) . . ?
C4A C3A H3A 119.5 . . ?
Ru1A C4A H4A 129.5 . . ?
C3A C4A Ru1A 71.84(11) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A Ru1A 71.61(11) . . ?
C5A C4A C3A 120.89(18) . . ?
C5A C4A H4A 119.6 . . ?
Ru1A C5A H5A 130.1 . . ?
C4A C5A Ru1A 71.15(11) . . ?
C4A C5A H5A 119.6 . . ?
C4A C5A C6A 120.79(18) . . ?
C6A C5A Ru1A 71.77(11) . . ?
C6A C5A H5A 119.6 . . ?
C1A C6A Ru1A 68.86(10) . . ?
C1A C6A C7A 122.6(2) . . ?
C5A C6A Ru1A 70.98(11) . . ?
C5A C6A C1A 116.31(18) . . ?
C5A C6A C7A 121.1(2) . . ?
C7A C6A Ru1A 130.27(15) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A C8A H8AA 109.5 . . ?
C2A C8A H8AB 109.5 . . ?
C2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Ru1A C9A H9A 123.7 . . ?
C10A C9A Ru1A 71.14(11) . . ?
C10A C9A H9A 125.9 . . ?
C10A C9A C13A 108.15(19) . . ?
C13A C9A Ru1A 70.88(11) . . ?
C13A C9A H9A 125.9 . . ?
Ru1A C10A H10A 123.8 . . ?
C9A C10A Ru1A 70.88(11) . . ?
C9A C10A H10A 125.8 . . ?
C11A C10A Ru1A 71.13(12) . . ?
C11A C10A C9A 108.3(2) . . ?
C11A C10A H10A 125.8 . . ?
Ru1A C11A H11A 123.7 . . ?
C10A C11A Ru1A 71.12(11) . . ?
C10A C11A H11A 126.2 . . ?
C10A C11A C12A 107.65(19) . . ?
C12A C11A Ru1A 70.63(12) . . ?
C12A C11A H11A 126.2 . . ?
Ru1A C12A H12A 123.5 . . ?
C11A C12A Ru1A 71.25(12) . . ?
C11A C12A H12A 125.8 . . ?
C13A C12A Ru1A 71.04(11) . . ?
C13A C12A C11A 108.4(2) . . ?
C13A C12A H12A 125.8 . . ?
Ru1A C13A H13A 123.5 . . ?
C9A C13A Ru1A 71.07(11) . . ?
C9A C13A H13A 126.3 . . ?
C12A C13A Ru1A 70.88(11) . . ?
C12A C13A C9A 107.5(2) . . ?
C12A C13A H13A 126.3 . . ?
F2 P1 F1 88.99(11) . . ?
F2 P1 F3 92.76(16) . . ?
F2A P1 F1A 81.2(7) . . ?
F2A P1 F3A 173.8(7) . . ?
F2A P1 F4A 84.4(7) . . ?
F3 P1 F1 87.74(13) . . ?
F3A P1 F1A 92.6(7) . . ?
F3A P1 F4A 94.8(7) . . ?
F4 P1 F1 91.46(12) . . ?
F4 P1 F2 179.45(14) . . ?
F4 P1 F3 87.58(15) . . ?
F4 P1 F6 90.68(11) . . ?
F4A P1 F1A 87.5(7) . . ?
F5 P1 F1 92.93(14) . . ?
F5 P1 F2 87.27(15) . . ?
F5 P1 F3 179.32(15) . . ?
F5 P1 F4 92.38(14) . . ?
F5 P1 F6 90.58(13) . . ?
F5A P1 F1A 179.2(8) . . ?
F5A P1 F2A 98.1(8) . . ?
F5A P1 F3A 88.1(8) . . ?
F5A P1 F4A 92.2(8) . . ?
F6 P1 F1 175.81(14) . . ?
F6 P1 F2 88.90(10) . . ?
F6 P1 F3 88.75(12) . . ?
F6A P1 F1A 91.5(7) . . ?
F6A P1 F2A 96.9(7) . . ?
F6A P1 F3A 83.8(8) . . ?
F6A P1 F4A 178.2(8) . . ?
F6A P1 F5A 88.9(8) . . ?
F7 P1A F9 89.38(7) . . ?
F7 P1A F12 179.13(8) . . ?
F8 P1A F7 89.60(7) . . ?
F8 P1A F9 89.80(7) . . ?
F8 P1A F12 89.93(8) . . ?
F10 P1A F7 90.48(7) . . ?
F10 P1A F8 179.19(8) . . ?
F10 P1A F9 89.39(8) . . ?
F10 P1A F11 90.92(8) . . ?
F10 P1A F12 89.98(8) . . ?
F11 P1A F7 90.60(7) . . ?
F11 P1A F8 89.89(8) . . ?
F11 P1A F9 179.69(8) . . ?
F11 P1A F12 90.13(7) . . ?
F12 P1A F9 89.89(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
O1 N1 C1 Ru1 147.06(16) . . . . ?
O2 N1 C1 Ru1 -33.4(3) . . . . ?
C2 C1 N1 O1 -122.1(2) . . . . ?
C2 C1 N1 O2 57.4(2) . . . . ?
C6 C1 N1 O1 56.8(2) . . . . ?
C6 C1 N1 O2 -123.7(2) . . . . ?
O1A N1A C1A Ru1A -164.3(2) . . . . ?
O1AA N1A C1A Ru1A 153.2(6) . . . . ?
O2A N1A C1A Ru1A 4.9(3) . . . . ?
C2A C1A N1A O1A -72.7(3) . . . . ?
C2A C1A N1A O1AA -115.2(6) . . . . ?
C2A C1A N1A O2A 96.5(3) . . . . ?
C6A C1A N1A O1A 105.3(3) . . . . ?
C6A C1A N1A O1AA 62.8(6) . . . . ?
C6A C1A N1A O2A -85.6(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2a_22srv023
_database_code_depnum_ccdc_archive 'CCDC 2170174'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2022-01-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 F Ru, F6 P'
_chemical_formula_sum            'C12 H12 F7 P Ru'
_chemical_formula_weight         421.26
_chemical_melting_point          ?
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'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.0446(3)
_cell_length_b                   14.1266(4)
_cell_length_c                   10.6960(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0265(11)
_cell_angle_gamma                90
_cell_volume                     1366.62(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      31.60
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.4339
_exptl_absorpt_correction_T_min  0.3709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0631 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.8548.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27182
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.498
_diffrn_reflns_theta_min         2.388
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3272
_reflns_number_total             3817
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.129
_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)+(0.0265P)²+2.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.003 and sigma for terminal
atoms of 0.008
3. Others
 Fixed Sof: F1(0.5) F1A(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) C1(0.5) C2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5)
 C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C1A(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 H7C(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
4.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C1), C2A(C3A,C4A,C5A,C6A,C1A)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.78769(2) 0.22952(2) 0.78705(2) 0.01921(6) Uani 1 1 d . . . . .
F1 F 0.9482(5) 0.2507(4) 0.5191(4) 0.0373(10) Uani 0.5 1 d . U P A 1
F1A F 0.9377(12) 0.2939(8) 0.5213(10) 0.121(4) Uani 0.5 1 d . U P A 2
C2 C 0.7457(5) 0.3130(2) 0.6159(4) 0.0190(11) Uani 0.5 1 d G U P A 1
C3 C 0.6139(5) 0.3040(3) 0.6816(4) 0.0242(13) Uani 0.5 1 d G U P A 1
H3 H 0.559523 0.358924 0.704493 0.029 Uiso 0.5 1 calc R U P A 1
C4 C 0.5616(4) 0.2148(4) 0.7140(5) 0.0296(15) Uani 0.5 1 d G U P A 1
H4 H 0.471523 0.208705 0.758882 0.035 Uiso 0.5 1 calc R U P A 1
C5 C 0.6411(6) 0.1345(3) 0.6805(5) 0.0244(14) Uani 0.5 1 d G U P A 1
H5 H 0.605403 0.073530 0.702614 0.029 Uiso 0.5 1 calc R U P A 1
C6 C 0.7729(5) 0.1435(3) 0.6148(5) 0.0240(13) Uani 0.5 1 d G U P A 1
H6 H 0.827282 0.088573 0.591956 0.029 Uiso 0.5 1 calc R U P A 1
C1 C 0.8252(4) 0.2327(4) 0.5825(4) 0.0180(11) Uani 0.5 1 d G U P A 1
C2A C 0.7017(7) 0.3222(3) 0.6414(6) 0.0364(17) Uani 0.5 1 d G U P A 2
C3A C 0.5828(6) 0.2825(4) 0.7049(5) 0.0358(17) Uani 0.5 1 d G U P A 2
H3A H 0.509553 0.322199 0.740940 0.043 Uiso 0.5 1 calc R U P A 2
C4A C 0.5711(5) 0.1847(4) 0.7156(5) 0.0305(15) Uani 0.5 1 d G U P A 2
H4A H 0.489828 0.157603 0.758975 0.037 Uiso 0.5 1 calc R U P A 2
C5A C 0.6783(7) 0.1266(3) 0.6628(6) 0.0342(18) Uani 0.5 1 d G U P A 2
H5A H 0.670249 0.059804 0.670157 0.041 Uiso 0.5 1 calc R U P A 2
C6A C 0.7971(6) 0.1663(4) 0.5994(6) 0.0384(19) Uani 0.5 1 d G U P A 2
H6A H 0.870396 0.126600 0.563302 0.046 Uiso 0.5 1 calc R U P A 2
C1A C 0.8089(5) 0.2641(4) 0.5886(5) 0.0321(16) Uani 0.5 1 d G U P A 2
C7 C 0.7862(8) 0.4158(4) 0.5891(6) 0.0378(15) Uani 0.5 1 d . U P A 1
H7A H 0.751662 0.433178 0.505351 0.057 Uiso 0.5 1 calc R U P A 1
H7B H 0.893779 0.423398 0.593595 0.057 Uiso 0.5 1 calc R U P A 1
H7C H 0.739191 0.456986 0.651244 0.057 Uiso 0.5 1 calc R U P A 1
C7A C 0.7033(11) 0.4227(6) 0.6408(8) 0.058(2) Uani 0.5 1 d . U P A 2
H7AA H 0.687671 0.446207 0.725937 0.087 Uiso 0.5 1 calc R U P A 2
H7AB H 0.624220 0.446104 0.586244 0.087 Uiso 0.5 1 calc R U P A 2
H7AC H 0.798978 0.445070 0.609685 0.087 Uiso 0.5 1 calc R U P A 2
C8 C 1.0051(3) 0.2360(2) 0.8738(2) 0.0280(5) Uani 1 1 d . . . . .
H8 H 1.094761 0.235803 0.827529 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9236(3) 0.31721(19) 0.9097(2) 0.0253(5) Uani 1 1 d . . . . .
H9 H 0.949359 0.381042 0.892286 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7970(3) 0.28667(19) 0.9761(2) 0.0263(5) Uani 1 1 d . . . . .
H10 H 0.722495 0.326340 1.010378 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8008(3) 0.1866(2) 0.9826(2) 0.0268(5) Uani 1 1 d . . . . .
H11 H 0.729804 0.147361 1.022444 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9293(3) 0.1553(2) 0.9191(3) 0.0294(6) Uani 1 1 d . . . . .
H12 H 0.959305 0.091360 0.908714 0.035 Uiso 1 1 calc R U . . .
P1 P 0.26751(7) 0.48932(5) 0.78936(6) 0.02192(13) Uani 1 1 d . . . . .
F2 F 0.3706(2) 0.47676(12) 0.66856(15) 0.0352(4) Uani 1 1 d . . . . .
F3 F 0.2576(2) 0.60045(12) 0.76269(18) 0.0409(4) Uani 1 1 d . . . . .
F4 F 0.4092(2) 0.50624(17) 0.87342(19) 0.0529(6) Uani 1 1 d . . . . .
F5 F 0.2777(2) 0.37814(13) 0.81509(18) 0.0432(5) Uani 1 1 d . . . . .
F6 F 0.1248(2) 0.47211(16) 0.70488(19) 0.0489(5) Uani 1 1 d . . . . .
F7 F 0.1636(2) 0.50114(13) 0.90881(17) 0.0416(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C2 2.210(4) . ?
Ru1 C3 2.202(4) . ?
Ru1 C4 2.199(5) . ?
Ru1 C5 2.203(5) . ?
Ru1 C6 2.211(4) . ?
Ru1 C1 2.215(4) . ?
Ru1 C2A 2.178(5) . ?
Ru1 C3A 2.183(5) . ?
Ru1 C4A 2.196(5) . ?
Ru1 C5A 2.204(5) . ?
Ru1 C6A 2.199(5) . ?
Ru1 C1A 2.186(5) . ?
Ru1 C8 2.176(2) . ?
Ru1 C9 2.183(2) . ?
Ru1 C10 2.179(2) . ?
Ru1 C11 2.181(2) . ?
Ru1 C12 2.175(2) . ?
F1 C1 1.328(5) . ?
F1A C1A 1.434(11) . ?
C2 C3 1.3900 . ?
C2 C1 1.3900 . ?
C2 C7 1.526(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C1 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C1A 1.3900 . ?
C2A C7A 1.420(9) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C1A 1.3900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.417(4) . ?
C8 C12 1.416(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.417(4) . ?
C12 H12 0.9500 . ?
P1 F2 1.6038(17) . ?
P1 F3 1.5981(18) . ?
P1 F4 1.5831(19) . ?
P1 F5 1.5973(19) . ?
P1 F6 1.5937(19) . ?
P1 F7 1.5951(18) . ?

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
C2 Ru1 C6 65.98(9) . . ?
C2 Ru1 C1 36.62(6) . . ?
C3 Ru1 C2 36.73(6) . . ?
C3 Ru1 C5 66.25(11) . . ?
C3 Ru1 C6 78.08(9) . . ?
C3 Ru1 C1 66.06(9) . . ?
C4 Ru1 C2 66.20(9) . . ?
C4 Ru1 C3 36.82(7) . . ?
C4 Ru1 C5 36.81(7) . . ?
C4 Ru1 C6 66.17(11) . . ?
C4 Ru1 C1 78.08(9) . . ?
C5 Ru1 C2 78.08(9) . . ?
C5 Ru1 C6 36.70(7) . . ?
C5 Ru1 C1 66.04(10) . . ?
C6 Ru1 C1 36.61(7) . . ?
C2A Ru1 C3A 37.17(7) . . ?
C2A Ru1 C4A 66.79(11) . . ?
C2A Ru1 C5A 78.76(12) . . ?
C2A Ru1 C6A 66.74(12) . . ?
C2A Ru1 C1A 37.15(8) . . ?
C2A Ru1 C9 106.84(14) . . ?
C2A Ru1 C10 117.05(16) . . ?
C2A Ru1 C11 150.73(19) . . ?
C3A Ru1 C4A 37.02(8) . . ?
C3A Ru1 C5A 66.57(12) . . ?
C3A Ru1 C6A 78.76(12) . . ?
C3A Ru1 C1A 66.88(11) . . ?
C4A Ru1 C5A 36.83(8) . . ?
C4A Ru1 C6A 66.44(13) . . ?
C6A Ru1 C5A 36.81(9) . . ?
C1A Ru1 C4A 78.76(12) . . ?
C1A Ru1 C5A 66.52(13) . . ?
C1A Ru1 C6A 36.96(8) . . ?
C8 Ru1 C2 119.05(13) . . ?
C8 Ru1 C3 147.45(16) . . ?
C8 Ru1 C4 174.74(14) . . ?
C8 Ru1 C5 142.15(16) . . ?
C8 Ru1 C6 115.64(14) . . ?
C8 Ru1 C1 106.35(12) . . ?
C8 Ru1 C2A 127.01(16) . . ?
C8 Ru1 C3A 157.53(17) . . ?
C8 Ru1 C4A 165.16(17) . . ?
C8 Ru1 C5A 133.67(16) . . ?
C8 Ru1 C6A 111.77(15) . . ?
C8 Ru1 C1A 108.96(15) . . ?
C8 Ru1 C9 37.93(10) . . ?
C8 Ru1 C10 63.52(10) . . ?
C8 Ru1 C11 63.51(10) . . ?
C9 Ru1 C2 106.96(12) . . ?
C9 Ru1 C3 115.98(13) . . ?
C9 Ru1 C4 142.24(16) . . ?
C9 Ru1 C5 174.18(14) . . ?
C9 Ru1 C6 147.84(15) . . ?
C9 Ru1 C1 119.73(13) . . ?
C9 Ru1 C3A 121.68(15) . . ?
C9 Ru1 C4A 151.02(17) . . ?
C9 Ru1 C5A 171.60(16) . . ?
C9 Ru1 C6A 139.21(17) . . ?
C9 Ru1 C1A 114.04(15) . . ?
C10 Ru1 C2 125.28(13) . . ?
C10 Ru1 C3 108.98(12) . . ?
C10 Ru1 C4 113.61(14) . . ?
C10 Ru1 C5 136.76(15) . . ?
C10 Ru1 C6 168.28(14) . . ?
C10 Ru1 C1 154.63(14) . . ?
C10 Ru1 C3A 106.21(14) . . ?
C10 Ru1 C4A 117.64(16) . . ?
C10 Ru1 C5A 145.18(17) . . ?
C10 Ru1 C6A 175.03(15) . . ?
C10 Ru1 C1A 144.57(18) . . ?
C10 Ru1 C9 37.85(10) . . ?
C10 Ru1 C11 37.89(10) . . ?
C11 Ru1 C2 162.16(14) . . ?
C11 Ru1 C3 131.49(14) . . ?
C11 Ru1 C4 111.41(13) . . ?
C11 Ru1 C5 111.05(13) . . ?
C11 Ru1 C6 130.50(14) . . ?
C11 Ru1 C1 160.87(14) . . ?
C11 Ru1 C3A 121.83(17) . . ?
C11 Ru1 C4A 107.58(15) . . ?
C11 Ru1 C5A 114.78(16) . . ?
C11 Ru1 C6A 139.51(18) . . ?
C11 Ru1 C1A 171.24(17) . . ?
C11 Ru1 C9 63.30(10) . . ?
C12 Ru1 C2 153.61(15) . . ?
C12 Ru1 C3 169.33(15) . . ?
C12 Ru1 C4 137.09(15) . . ?
C12 Ru1 C5 113.33(14) . . ?
C12 Ru1 C6 108.13(13) . . ?
C12 Ru1 C1 124.10(13) . . ?
C12 Ru1 C2A 164.56(18) . . ?
C12 Ru1 C3A 157.82(18) . . ?
C12 Ru1 C4A 127.73(16) . . ?
C12 Ru1 C5A 109.74(15) . . ?
C12 Ru1 C6A 111.96(16) . . ?
C12 Ru1 C1A 133.32(18) . . ?
C12 Ru1 C8 37.99(11) . . ?
C12 Ru1 C9 63.39(10) . . ?
C12 Ru1 C10 63.48(10) . . ?
C12 Ru1 C11 37.96(11) . . ?
C3 C2 Ru1 71.32(15) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 112.8(5) . . ?
C1 C2 Ru1 71.87(15) . . ?
C1 C2 C7 127.2(5) . . ?
C7 C2 Ru1 128.5(3) . . ?
Ru1 C3 H3 128.9 . . ?
C2 C3 Ru1 71.95(15) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 Ru1 71.46(15) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
Ru1 C4 H4 128.8 . . ?
C3 C4 Ru1 71.72(14) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 Ru1 71.78(15) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
Ru1 C5 H5 128.9 . . ?
C4 C5 Ru1 71.41(15) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 Ru1 71.96(15) . . ?
C6 C5 H5 120.0 . . ?
Ru1 C6 H6 129.2 . . ?
C5 C6 Ru1 71.34(15) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C1 C6 Ru1 71.83(14) . . ?
C1 C6 H6 120.0 . . ?
F1 C1 Ru1 129.6(4) . . ?
F1 C1 C2 114.1(5) . . ?
F1 C1 C6 125.9(5) . . ?
C2 C1 Ru1 71.51(14) . . ?
C6 C1 Ru1 71.57(14) . . ?
C6 C1 C2 120.0 . . ?
C3A C2A Ru1 71.60(17) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C7A 114.4(7) . . ?
C1A C2A Ru1 71.74(18) . . ?
C1A C2A C7A 125.6(7) . . ?
C7A C2A Ru1 126.9(4) . . ?
Ru1 C3A H3A 129.1 . . ?
C2A C3A Ru1 71.22(17) . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A Ru1 72.00(18) . . ?
C4A C3A H3A 120.0 . . ?
Ru1 C4A H4A 129.5 . . ?
C3A C4A Ru1 70.99(17) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A Ru1 71.89(18) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
Ru1 C5A H5A 129.8 . . ?
C4A C5A Ru1 71.27(17) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A Ru1 71.41(17) . . ?
C6A C5A H5A 120.0 . . ?
Ru1 C6A H6A 129.6 . . ?
C5A C6A Ru1 71.79(17) . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A Ru1 71.02(17) . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
F1A C1A Ru1 128.7(6) . . ?
C2A C1A Ru1 71.11(17) . . ?
C2A C1A F1A 126.7(7) . . ?
C6A C1A Ru1 72.02(18) . . ?
C6A C1A F1A 113.3(7) . . ?
C6A C1A C2A 120.0 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Ru1 C8 H8 123.3 . . ?
C9 C8 Ru1 71.29(14) . . ?
C9 C8 H8 126.1 . . ?
C12 C8 Ru1 70.98(14) . . ?
C12 C8 H8 126.1 . . ?
C12 C8 C9 107.8(2) . . ?
Ru1 C9 H9 124.0 . . ?
C8 C9 Ru1 70.77(14) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Ru1 70.93(14) . . ?
C10 C9 C8 108.1(2) . . ?
C10 C9 H9 125.9 . . ?
Ru1 C10 H10 123.3 . . ?
C9 C10 Ru1 71.22(14) . . ?
C9 C10 H10 126.0 . . ?
C9 C10 C11 108.0(2) . . ?
C11 C10 Ru1 71.11(14) . . ?
C11 C10 H10 126.0 . . ?
Ru1 C11 H11 123.8 . . ?
C10 C11 Ru1 71.00(14) . . ?
C10 C11 H11 126.0 . . ?
C10 C11 C12 108.0(2) . . ?
C12 C11 Ru1 70.82(14) . . ?
C12 C11 H11 126.0 . . ?
Ru1 C12 H12 123.4 . . ?
C8 C12 Ru1 71.03(14) . . ?
C8 C12 C11 108.1(2) . . ?
C8 C12 H12 126.0 . . ?
C11 C12 Ru1 71.22(14) . . ?
C11 C12 H12 126.0 . . ?
F3 P1 F2 89.87(10) . . ?
F4 P1 F2 90.20(11) . . ?
F4 P1 F3 89.92(12) . . ?
F4 P1 F5 90.24(12) . . ?
F4 P1 F6 179.89(14) . . ?
F4 P1 F7 90.36(11) . . ?
F5 P1 F2 89.80(10) . . ?
F5 P1 F3 179.63(11) . . ?
F6 P1 F2 89.85(10) . . ?
F6 P1 F3 90.18(12) . . ?
F6 P1 F5 89.66(12) . . ?
F6 P1 F7 89.60(11) . . ?
F7 P1 F2 179.38(11) . . ?
F7 P1 F3 90.40(10) . . ?
F7 P1 F5 89.93(10) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2b_21srv427
_database_code_depnum_ccdc_archive 'CCDC 2170175'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Cl Ru, F6 P'
_chemical_formula_sum            'C12 H12 Cl F6 P Ru'
_chemical_formula_weight         437.71
_chemical_melting_point          ?
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'

_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                   13.8713(6)
_cell_length_b                   13.8734(6)
_cell_length_c                   14.9953(7)
_cell_angle_alpha                89.4442(16)
_cell_angle_beta                 79.4373(16)
_cell_angle_gamma                89.6981(16)
_cell_volume                     2836.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.59
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.3380
_exptl_absorpt_correction_T_min  0.2705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0633 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8003.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0580
1.00 1.00 0.00 0.0220
1.00 -1.00 -1.00 0.0770
-1.00 1.00 1.00 0.0580
-1.00 1.00 -1.00 0.0530
1.00 -1.00 1.00 0.0640
1.00 -1.00 3.00 0.0600

_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60601
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.381
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON III C7 MM CPAD'
_diffrn_detector_area_resol_mean 54.8
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12896
_reflns_number_total             16458
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         16458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+9.6868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8823(7)
 0.1177(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{Cl1, C12A}
{C12, Cl1A}
{C52, Cl3A}
{C52A, Cl3}
{C72, Cl4A}
{C72A, Cl4}
{C32, Cl2A}
{C32A, Cl2}
4. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(C12A)
Uanis(C12) = Uanis(Cl1A)
Uanis(C72) = Uanis(Cl4A)
Uanis(C32) = Uanis(Cl2A)
Uanis(C72A) = Uanis(Cl4)
Uanis(C52) = Uanis(Cl3A)
Uanis(C32A) = Uanis(Cl2)
Uanis(C52A) = Uanis(Cl3)
5. Others
 Fixed Sof: Cl1(0.6) Cl1A(0.4) C12(0.6) H12A(0.6) H12B(0.6) H12C(0.6)
 C12A(0.4) H12D(0.4) H12E(0.4) H12F(0.4) Cl2(0.6) Cl2A(0.4) C32(0.6) H32A(0.6)
 H32B(0.6) H32C(0.6) C32A(0.4) H32D(0.4) H32E(0.4) H32F(0.4) Cl3(0.4) Cl3A(0.6)
 C52(0.4) H52A(0.4) H52B(0.4) H52C(0.4) C52A(0.6) H52D(0.6) H52E(0.6) H52F(0.6)
 Cl4(0.4) Cl4A(0.6) C72(0.4) H72A(0.4) H72B(0.4) H72C(0.4) C72A(0.6) H72D(0.6)
 H72E(0.6) H72F(0.6)
6.a Riding coordinates:
 C12(H12A,H12B,H12C), C12A(H12D,H12E,H12F), C32(H32A,H32B,H32C), C32A(H32D,
 H32E,H32F), C52(H52A,H52B,H52C), C52A(H52D,H52E,H52F), C72(H72A,H72B,H72C),
 C72A(H72D,H72E,H72F)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69), C70(H70), C71(H71)
;
_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 0.95854(2) 0.27838(3) 0.24841(2) 0.01812(8) Uani 1 1 d . . . . .
Cl1 Cl 1.07407(14) 0.06248(14) 0.29801(15) 0.0391(4) Uani 0.6 1 d . . P A 1
Cl1A Cl 1.0139(2) 0.2090(3) 0.4596(2) 0.0590(9) Uani 0.4 1 d . . P B 2
C1 C 1.0756(3) 0.1835(4) 0.2800(3) 0.0249(9) Uani 1 1 d . . . . .
C2 C 1.0493(3) 0.2488(4) 0.3529(3) 0.0267(10) Uani 1 1 d . . . . .
C3 C 1.0514(4) 0.3484(4) 0.3333(4) 0.0324(11) Uani 1 1 d . . . . .
H3 H 1.033741 0.393254 0.381068 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0794(4) 0.3818(4) 0.2433(4) 0.0379(13) Uani 1 1 d . . . . .
H4 H 1.080730 0.449136 0.231019 0.045 Uiso 1 1 calc R U . . .
C5 C 1.1051(3) 0.3177(4) 0.1721(4) 0.0338(12) Uani 1 1 d . . . . .
H5 H 1.123745 0.341136 0.111668 0.041 Uiso 1 1 calc R U . . .
C6 C 1.1035(3) 0.2171(4) 0.1903(3) 0.0275(10) Uani 1 1 d . . . . .
H6 H 1.121063 0.172672 0.142201 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8243(3) 0.1944(4) 0.2735(3) 0.0268(10) Uani 1 1 d . . . . .
H7 H 0.819084 0.133085 0.302769 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8061(3) 0.2855(4) 0.3167(3) 0.0288(11) Uani 1 1 d . . . . .
H8 H 0.786552 0.295913 0.379992 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8226(3) 0.3579(4) 0.2481(4) 0.0308(11) Uani 1 1 d . . . . .
H9 H 0.816220 0.425421 0.257617 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8500(3) 0.3127(4) 0.1633(3) 0.0253(9) Uani 1 1 d . . . . .
H10 H 0.864697 0.344357 0.106023 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8517(3) 0.2118(4) 0.1785(3) 0.0236(9) Uani 1 1 d . . . . .
H11 H 0.868270 0.164088 0.133190 0.028 Uiso 1 1 calc R U . . .
C12 C 1.0139(2) 0.2090(3) 0.4596(2) 0.0590(9) Uani 0.6 1 d . . P B 1
H12A H 0.946298 0.185431 0.467741 0.089 Uiso 0.6 1 d R U P B 1
H12B H 1.017558 0.261512 0.501930 0.089 Uiso 0.6 1 d R U P B 1
H12C H 1.057178 0.156071 0.471651 0.089 Uiso 0.6 1 d R U P B 1
C12A C 1.07407(14) 0.06248(14) 0.29801(15) 0.0391(4) Uani 0.4 1 d . . P A 2
H12D H 1.106618 0.047181 0.349231 0.059 Uiso 0.4 1 d R U P A 2
H12E H 1.108648 0.030221 0.243501 0.059 Uiso 0.4 1 d R U P A 2
H12F H 1.006018 0.040011 0.311841 0.059 Uiso 0.4 1 d R U P A 2
Ru2 Ru 1.04554(2) 0.76551(3) 0.25011(2) 0.01792(8) Uani 1 1 d . . . . .
Cl2 Cl 0.95066(14) 0.58879(14) 0.11901(17) 0.0442(5) Uani 0.6 1 d . . P C 1
Cl2A Cl 0.9918(2) 0.7799(4) 0.0298(2) 0.0886(16) Uani 0.4 1 d . . P D 2
C21 C 0.9381(3) 0.6890(4) 0.1851(3) 0.0277(10) Uani 1 1 d . . . . .
C22 C 0.9576(3) 0.7792(4) 0.1411(3) 0.0273(10) Uani 1 1 d . . . . .
C23 C 0.9450(3) 0.8630(4) 0.1954(4) 0.0323(11) Uani 1 1 d . . . . .
H23 H 0.958283 0.924778 0.168171 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9123(4) 0.8543(5) 0.2907(4) 0.0433(15) Uani 1 1 d . . . . .
H24 H 0.902170 0.910873 0.326437 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8951(3) 0.7654(6) 0.3321(4) 0.0447(16) Uani 1 1 d . . . . .
H25 H 0.874188 0.760453 0.395940 0.054 Uiso 1 1 calc R U . . .
C26 C 0.9087(3) 0.6826(5) 0.2789(4) 0.0374(13) Uani 1 1 d . . . . .
H26 H 0.897817 0.620990 0.307161 0.045 Uiso 1 1 calc R U . . .
C27 C 1.1980(3) 0.7540(4) 0.1819(3) 0.0273(10) Uani 1 1 d . . . . .
H27 H 1.217532 0.750478 0.117887 0.033 Uiso 1 1 calc R U . . .
C28 C 1.1858(3) 0.8398(4) 0.2333(3) 0.0259(10) Uani 1 1 d . . . . .
H28 H 1.195525 0.903655 0.210039 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1564(3) 0.8130(4) 0.3261(3) 0.0254(9) Uani 1 1 d . . . . .
H29 H 1.142981 0.856085 0.375728 0.031 Uiso 1 1 calc R U . . .
C30 C 1.1505(3) 0.7109(3) 0.3317(3) 0.0252(9) Uani 1 1 d . . . . .
H30 H 1.132508 0.673690 0.385655 0.030 Uiso 1 1 calc R U . . .
C31 C 1.1763(3) 0.6743(3) 0.2418(3) 0.0261(9) Uani 1 1 d . . . . .
H31 H 1.178568 0.608351 0.225152 0.031 Uiso 1 1 calc R U . . .
C32 C 0.9918(2) 0.7799(4) 0.0298(2) 0.0886(16) Uani 0.6 1 d . . P D 1
H32A H 1.024426 0.841144 0.010133 0.133 Uiso 0.6 1 d R U P D 1
H32B H 0.934106 0.772814 0.001353 0.133 Uiso 0.6 1 d R U P D 1
H32C H 1.037456 0.726514 0.011663 0.133 Uiso 0.6 1 d R U P D 1
C32A C 0.95066(14) 0.58879(14) 0.11901(17) 0.0442(5) Uani 0.4 1 d . . P C 2
H32D H 1.019176 0.582364 0.088413 0.066 Uiso 0.4 1 d R U P C 2
H32E H 0.908486 0.594934 0.073443 0.066 Uiso 0.4 1 d R U P C 2
H32F H 0.931616 0.531774 0.156923 0.066 Uiso 0.4 1 d R U P C 2
Ru3 Ru 0.55006(2) 0.72609(2) 0.24112(2) 0.01726(8) Uani 1 1 d . . . . .
Cl3 Cl 0.4884(2) 0.8249(2) 0.04034(18) 0.0489(7) Uani 0.4 1 d . . P E 1
Cl3A Cl 0.43160(14) 0.94760(13) 0.21935(14) 0.0355(4) Uani 0.6 1 d . . P F 2
C41 C 0.4576(3) 0.7715(4) 0.1408(3) 0.0238(9) Uani 1 1 d . . . . .
C42 C 0.4312(3) 0.8246(4) 0.2219(3) 0.0226(9) Uani 1 1 d . . . . .
C43 C 0.4040(3) 0.7775(4) 0.3061(3) 0.0274(10) Uani 1 1 d . . . . .
H43 H 0.385188 0.814113 0.359725 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4045(3) 0.6755(4) 0.3110(4) 0.0345(12) Uani 1 1 d . . . . .
H44 H 0.386121 0.643141 0.367621 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4326(4) 0.6229(4) 0.2310(4) 0.0357(12) Uani 1 1 d . . . . .
H45 H 0.433508 0.554453 0.233685 0.043 Uiso 1 1 calc R U . . .
C46 C 0.4596(4) 0.6701(4) 0.1468(4) 0.0309(11) Uani 1 1 d . . . . .
H46 H 0.479297 0.633313 0.093440 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6833(3) 0.8119(4) 0.2250(3) 0.0245(9) Uani 1 1 d . . . . .
H47 H 0.687752 0.876053 0.201907 0.029 Uiso 1 1 calc R U . . .
C48 C 0.6557(3) 0.7844(3) 0.3179(3) 0.0214(8) Uani 1 1 d . . . . .
H48 H 0.638595 0.826808 0.367682 0.026 Uiso 1 1 calc R U . . .
C49 C 0.6581(3) 0.6821(3) 0.3228(3) 0.0235(9) Uani 1 1 d . . . . .
H49 H 0.642804 0.644198 0.376588 0.028 Uiso 1 1 calc R U . . .
C50 C 0.6875(3) 0.6465(4) 0.2336(3) 0.0270(10) Uani 1 1 d . . . . .
H50 H 0.695469 0.580587 0.217007 0.032 Uiso 1 1 calc R U . . .
C51 C 0.7029(3) 0.7271(4) 0.1732(3) 0.0277(10) Uani 1 1 d . . . . .
H51 H 0.722919 0.724413 0.109187 0.033 Uiso 1 1 calc R U . . .
C52 C 0.43160(14) 0.94760(13) 0.21935(14) 0.0355(4) Uani 0.4 1 d . . P F 1
H52A H 0.450996 0.971859 0.274761 0.053 Uiso 0.4 1 d R U P F 1
H52B H 0.365806 0.971439 0.215801 0.053 Uiso 0.4 1 d R U P F 1
H52C H 0.478306 0.970319 0.166361 0.053 Uiso 0.4 1 d R U P F 1
C52A C 0.4884(2) 0.8249(2) 0.04034(18) 0.0489(7) Uani 0.6 1 d . . P E 2
H52D H 0.534546 0.877299 0.044481 0.073 Uiso 0.6 1 d R U P E 2
H52E H 0.429536 0.851349 0.021571 0.073 Uiso 0.6 1 d R U P E 2
H52F H 0.519396 0.777839 -0.004269 0.073 Uiso 0.6 1 d R U P E 2
Ru4 Ru 0.45851(2) 0.24018(3) 0.25607(2) 0.01887(8) Uani 1 1 d . . . . .
Cl4 Cl 0.5090(2) 0.2550(3) 0.4781(2) 0.0583(8) Uani 0.4 1 d . . P G 1
Cl4A Cl 0.55254(15) 0.43703(14) 0.36264(16) 0.0427(5) Uani 0.6 1 d . . P H 2
C61 C 0.5462(3) 0.2432(3) 0.3660(3) 0.0229(9) Uani 1 1 d . . . . .
C62 C 0.5659(3) 0.3273(3) 0.3116(3) 0.0250(9) Uani 1 1 d . . . . .
C63 C 0.5956(3) 0.3210(5) 0.2178(4) 0.0353(13) Uani 1 1 d . . . . .
H63 H 0.606835 0.378176 0.182004 0.042 Uiso 1 1 calc R U . . .
C64 C 0.6089(4) 0.2307(6) 0.1759(4) 0.0483(18) Uani 1 1 d . . . . .
H64 H 0.630199 0.226609 0.112145 0.058 Uiso 1 1 calc R U . . .
C65 C 0.5909(4) 0.1472(5) 0.2280(5) 0.0457(16) Uani 1 1 d . . . . .
H65 H 0.600521 0.085938 0.199932 0.055 Uiso 1 1 calc R U . . .
C66 C 0.5582(3) 0.1532(4) 0.3232(4) 0.0334(12) Uani 1 1 d . . . . .
H66 H 0.544286 0.095803 0.358201 0.040 Uiso 1 1 calc R U . . .
C67 C 0.3283(3) 0.3302(3) 0.2573(3) 0.0270(10) Uani 1 1 d . . . . .
H67 H 0.326422 0.397468 0.268793 0.032 Uiso 1 1 calc R U . . .
C68 C 0.3539(3) 0.2867(4) 0.1713(3) 0.0266(10) Uani 1 1 d . . . . .
H68 H 0.372017 0.319540 0.114865 0.032 Uiso 1 1 calc R U . . .
C69 C 0.3476(3) 0.1847(3) 0.1841(3) 0.0249(9) Uani 1 1 d . . . . .
H69 H 0.360778 0.137447 0.137924 0.030 Uiso 1 1 calc R U . . .
C70 C 0.3181(3) 0.1667(4) 0.2785(3) 0.0269(10) Uani 1 1 d . . . . .
H70 H 0.308149 0.105066 0.306670 0.032 Uiso 1 1 calc R U . . .
C71 C 0.3060(3) 0.2561(4) 0.3234(3) 0.0262(10) Uani 1 1 d . . . . .
H71 H 0.286271 0.264966 0.386864 0.031 Uiso 1 1 calc R U . . .
C72 C 0.55254(15) 0.43703(14) 0.36264(16) 0.0427(5) Uani 0.4 1 d . . P H 1
H72A H 0.577956 0.487411 0.318376 0.064 Uiso 0.4 1 d R U P H 1
H72B H 0.588886 0.437761 0.412796 0.064 Uiso 0.4 1 d R U P H 1
H72C H 0.482806 0.449281 0.386206 0.064 Uiso 0.4 1 d R U P H 1
C72A C 0.5090(2) 0.2550(3) 0.4781(2) 0.0583(8) Uani 0.6 1 d . . P G 2
H72D H 0.437556 0.247471 0.493186 0.087 Uiso 0.6 1 d R U P G 2
H72E H 0.527066 0.318781 0.496696 0.087 Uiso 0.6 1 d R U P G 2
H72F H 0.540396 0.205201 0.509886 0.087 Uiso 0.6 1 d R U P G 2
P1 P 0.72571(9) 0.00811(9) 0.48680(8) 0.0227(2) Uani 1 1 d . . . . .
F1 F 0.8400(2) 0.0213(3) 0.4533(3) 0.0515(9) Uani 1 1 d . . . . .
F2 F 0.7115(3) 0.1221(2) 0.4788(2) 0.0479(9) Uani 1 1 d . . . . .
F3 F 0.7129(3) -0.0025(2) 0.3835(2) 0.0503(9) Uani 1 1 d . . . . .
F4 F 0.7398(3) -0.1058(2) 0.4945(2) 0.0432(8) Uani 1 1 d . . . . .
F5 F 0.7396(3) 0.0197(2) 0.5894(2) 0.0447(8) Uani 1 1 d . . . . .
F6 F 0.6116(2) -0.0046(3) 0.5212(3) 0.0663(12) Uani 1 1 d . . . . .
P2 P 0.78458(9) 0.50934(8) 0.50777(8) 0.0210(2) Uani 1 1 d . . . . .
F21 F 0.8911(3) 0.4653(3) 0.4913(3) 0.0649(12) Uani 1 1 d . . . . .
F22 F 0.8274(3) 0.6154(2) 0.5062(2) 0.0545(10) Uani 1 1 d . . . . .
F23 F 0.7874(3) 0.5153(2) 0.40041(19) 0.0380(7) Uani 1 1 d . . . . .
F24 F 0.7412(3) 0.4027(2) 0.5095(2) 0.0501(10) Uani 1 1 d . . . . .
F25 F 0.7805(3) 0.5030(2) 0.6150(2) 0.0430(8) Uani 1 1 d . . . . .
F26 F 0.6770(3) 0.5527(3) 0.5247(3) 0.0627(12) Uani 1 1 d . . . . .
P3 P 0.22955(9) 0.00419(8) -0.00606(8) 0.0216(2) Uani 1 1 d . . . . .
F31 F 0.3363(2) 0.0045(3) -0.0663(3) 0.0509(9) Uani 1 1 d . . . . .
F32 F 0.2302(3) 0.1195(2) -0.0070(2) 0.0429(8) Uani 1 1 d . . . . .
F33 F 0.1832(3) 0.0051(3) -0.0955(3) 0.0560(11) Uani 1 1 d . . . . .
F34 F 0.2297(2) -0.1109(2) -0.0049(2) 0.0336(7) Uani 1 1 d . . . . .
F35 F 0.2761(3) 0.0036(3) 0.0831(2) 0.0591(11) Uani 1 1 d . . . . .
F36 F 0.1232(3) 0.0048(3) 0.0555(3) 0.0622(12) Uani 1 1 d . . . . .
P4 P 0.28928(9) 0.51438(8) 0.00873(8) 0.0211(2) Uani 1 1 d . . . . .
F41 F 0.4005(3) 0.5009(4) -0.0335(3) 0.0768(14) Uani 1 1 d . . . . .
F42 F 0.3053(3) 0.6280(2) 0.0100(2) 0.0505(9) Uani 1 1 d . . . . .
F43 F 0.2653(3) 0.5232(2) -0.0912(2) 0.0416(8) Uani 1 1 d . . . . .
F44 F 0.2743(3) 0.4004(2) 0.0071(2) 0.0482(9) Uani 1 1 d . . . . .
F45 F 0.3116(4) 0.5066(3) 0.1086(2) 0.0657(13) Uani 1 1 d . . . . .
F46 F 0.1768(3) 0.5278(4) 0.0500(3) 0.0727(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.200(4) . ?
Ru1 C2 2.216(5) . ?
Ru1 C3 2.205(5) . ?
Ru1 C4 2.202(5) . ?
Ru1 C5 2.211(4) . ?
Ru1 C6 2.209(4) . ?
Ru1 C7 2.174(4) . ?
Ru1 C8 2.176(4) . ?
Ru1 C9 2.181(5) . ?
Ru1 C10 2.193(4) . ?
Ru1 C11 2.180(4) . ?
Cl1 C1 1.698(5) . ?
Cl1A C2 1.675(6) . ?
C1 C2 1.421(7) . ?
C1 C6 1.404(7) . ?
C1 C12A 1.698(5) . ?
C2 C3 1.408(7) . ?
C2 C12 1.675(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.427(7) . ?
C7 C11 1.424(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.410(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(7) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9805 . ?
C12 H12B 0.9785 . ?
C12 H12C 0.9827 . ?
C12A H12D 0.9807 . ?
C12A H12E 0.9796 . ?
C12A H12F 0.9804 . ?
Ru2 C21 2.206(5) . ?
Ru2 C22 2.217(4) . ?
Ru2 C23 2.197(5) . ?
Ru2 C24 2.210(5) . ?
Ru2 C25 2.220(5) . ?
Ru2 C26 2.197(5) . ?
Ru2 C27 2.180(4) . ?
Ru2 C28 2.179(4) . ?
Ru2 C29 2.183(4) . ?
Ru2 C30 2.194(5) . ?
Ru2 C31 2.191(5) . ?
Cl2 C21 1.704(5) . ?
Cl2A C22 1.650(5) . ?
C21 C22 1.414(7) . ?
C21 C26 1.393(7) . ?
C21 C32A 1.704(5) . ?
C22 C23 1.417(7) . ?
C22 C32 1.650(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.422(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.417(7) . ?
C27 C31 1.415(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.422(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.420(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.428(7) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9812 . ?
C32 H32B 0.9793 . ?
C32 H32C 0.9796 . ?
C32A H32D 0.9807 . ?
C32A H32E 0.9805 . ?
C32A H32F 0.9784 . ?
Ru3 C41 2.233(4) . ?
Ru3 C42 2.194(4) . ?
Ru3 C43 2.200(4) . ?
Ru3 C44 2.212(5) . ?
Ru3 C45 2.201(5) . ?
Ru3 C46 2.205(5) . ?
Ru3 C47 2.178(4) . ?
Ru3 C48 2.185(4) . ?
Ru3 C49 2.184(4) . ?
Ru3 C50 2.184(4) . ?
Ru3 C51 2.178(4) . ?
Cl3 C41 1.657(5) . ?
Cl3A C42 1.706(5) . ?
C41 C42 1.418(6) . ?
C41 C46 1.409(7) . ?
C41 C52A 1.657(5) . ?
C42 C43 1.405(7) . ?
C42 C52 1.706(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.417(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.402(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.405(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.424(6) . ?
C47 C51 1.413(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.420(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.419(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.424(7) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9820 . ?
C52 H52B 0.9795 . ?
C52 H52C 0.9793 . ?
C52A H52D 0.9807 . ?
C52A H52E 0.9793 . ?
C52A H52F 0.9796 . ?
Ru4 C61 2.222(4) . ?
Ru4 C62 2.206(4) . ?
Ru4 C63 2.194(5) . ?
Ru4 C64 2.212(5) . ?
Ru4 C65 2.217(5) . ?
Ru4 C66 2.202(5) . ?
Ru4 C67 2.188(5) . ?
Ru4 C68 2.189(5) . ?
Ru4 C69 2.182(4) . ?
Ru4 C70 2.173(4) . ?
Ru4 C71 2.182(4) . ?
Cl4 C61 1.675(5) . ?
Cl4A C62 1.704(5) . ?
C61 C62 1.417(6) . ?
C61 C66 1.406(7) . ?
C61 C72A 1.675(5) . ?
C62 C63 1.395(7) . ?
C62 C72 1.704(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.404(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.418(8) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.414(7) . ?
C67 C71 1.416(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.427(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.420(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.410(7) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9803 . ?
C72 H72B 0.9794 . ?
C72 H72C 0.9816 . ?
C72A H72D 0.9810 . ?
C72A H72E 0.9779 . ?
C72A H72F 0.9799 . ?
P1 F1 1.584(3) . ?
P1 F2 1.599(3) . ?
P1 F3 1.599(3) . ?
P1 F4 1.597(3) . ?
P1 F5 1.595(3) . ?
P1 F6 1.582(3) . ?
P2 F21 1.574(4) . ?
P2 F22 1.588(3) . ?
P2 F23 1.604(3) . ?
P2 F24 1.598(3) . ?
P2 F25 1.601(3) . ?
P2 F26 1.583(4) . ?
P3 F31 1.587(3) . ?
P3 F32 1.600(3) . ?
P3 F33 1.590(3) . ?
P3 F34 1.596(3) . ?
P3 F35 1.588(3) . ?
P3 F36 1.591(3) . ?
P4 F41 1.568(4) . ?
P4 F42 1.593(3) . ?
P4 F43 1.597(3) . ?
P4 F44 1.597(3) . ?
P4 F45 1.586(4) . ?
P4 F46 1.580(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 37.53(17) . . ?
C1 Ru1 C3 67.02(18) . . ?
C1 Ru1 C4 78.95(19) . . ?
C1 Ru1 C5 67.19(19) . . ?
C1 Ru1 C6 37.14(18) . . ?
C3 Ru1 C2 37.15(19) . . ?
C3 Ru1 C5 67.0(2) . . ?
C3 Ru1 C6 79.32(18) . . ?
C4 Ru1 C2 67.2(2) . . ?
C4 Ru1 C3 37.3(2) . . ?
C4 Ru1 C5 36.7(2) . . ?
C4 Ru1 C6 66.8(2) . . ?
C5 Ru1 C2 79.70(18) . . ?
C6 Ru1 C2 67.50(18) . . ?
C6 Ru1 C5 37.5(2) . . ?
C7 Ru1 C1 106.63(19) . . ?
C7 Ru1 C2 111.29(18) . . ?
C7 Ru1 C3 135.62(19) . . ?
C7 Ru1 C4 169.0(2) . . ?
C7 Ru1 C5 154.1(2) . . ?
C7 Ru1 C6 123.36(19) . . ?
C7 Ru1 C8 38.31(19) . . ?
C7 Ru1 C9 63.7(2) . . ?
C7 Ru1 C10 63.56(18) . . ?
C7 Ru1 C11 38.18(17) . . ?
C8 Ru1 C1 128.12(19) . . ?
C8 Ru1 C2 107.70(17) . . ?
C8 Ru1 C3 109.14(18) . . ?
C8 Ru1 C4 130.9(2) . . ?
C8 Ru1 C5 162.7(2) . . ?
C8 Ru1 C6 159.8(2) . . ?
C8 Ru1 C9 38.0(2) . . ?
C8 Ru1 C10 63.44(18) . . ?
C8 Ru1 C11 63.78(17) . . ?
C9 Ru1 C1 165.97(19) . . ?
C9 Ru1 C2 133.87(19) . . ?
C9 Ru1 C3 111.90(19) . . ?
C9 Ru1 C4 108.9(2) . . ?
C9 Ru1 C5 126.1(2) . . ?
C9 Ru1 C6 156.5(2) . . ?
C9 Ru1 C10 37.62(18) . . ?
C10 Ru1 C1 149.42(18) . . ?
C10 Ru1 C2 170.88(17) . . ?
C10 Ru1 C3 141.2(2) . . ?
C10 Ru1 C4 116.3(2) . . ?
C10 Ru1 C5 108.19(19) . . ?
C10 Ru1 C6 121.54(18) . . ?
C11 Ru1 C1 116.19(18) . . ?
C11 Ru1 C2 142.06(19) . . ?
C11 Ru1 C3 172.88(18) . . ?
C11 Ru1 C4 147.8(2) . . ?
C11 Ru1 C5 119.97(18) . . ?
C11 Ru1 C6 107.12(17) . . ?
C11 Ru1 C9 63.32(18) . . ?
C11 Ru1 C10 37.80(18) . . ?
Cl1 C1 Ru1 129.1(2) . . ?
C2 C1 Ru1 71.8(3) . . ?
C2 C1 Cl1 121.3(4) . . ?
C2 C1 C12A 121.3(4) . . ?
C6 C1 Ru1 71.8(3) . . ?
C6 C1 Cl1 117.7(4) . . ?
C6 C1 C2 121.0(5) . . ?
C6 C1 C12A 117.7(4) . . ?
C12A C1 Ru1 129.1(2) . . ?
Cl1A C2 Ru1 128.8(3) . . ?
C1 C2 Ru1 70.6(3) . . ?
C1 C2 Cl1A 121.1(4) . . ?
C1 C2 C12 121.1(4) . . ?
C3 C2 Ru1 71.0(3) . . ?
C3 C2 Cl1A 120.4(4) . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 C12 120.4(4) . . ?
C12 C2 Ru1 128.8(3) . . ?
Ru1 C3 H3 129.4 . . ?
C2 C3 Ru1 71.9(3) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 Ru1 71.3(3) . . ?
C4 C3 H3 119.8 . . ?
Ru1 C4 H4 129.6 . . ?
C3 C4 Ru1 71.4(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 Ru1 72.0(3) . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
Ru1 C5 H5 129.7 . . ?
C4 C5 Ru1 71.3(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(5) . . ?
C6 C5 Ru1 71.2(3) . . ?
C6 C5 H5 120.2 . . ?
Ru1 C6 H6 129.8 . . ?
C1 C6 Ru1 71.1(3) . . ?
C1 C6 C5 119.6(5) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 Ru1 71.4(3) . . ?
C5 C6 H6 120.2 . . ?
Ru1 C7 H7 123.4 . . ?
C8 C7 Ru1 70.9(2) . . ?
C8 C7 H7 126.2 . . ?
C11 C7 Ru1 71.1(2) . . ?
C11 C7 H7 126.2 . . ?
C11 C7 C8 107.6(4) . . ?
Ru1 C8 H8 123.5 . . ?
C7 C8 Ru1 70.8(2) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 Ru1 71.2(3) . . ?
C9 C8 C7 107.6(4) . . ?
C9 C8 H8 126.2 . . ?
Ru1 C9 H9 123.4 . . ?
C8 C9 Ru1 70.8(3) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 Ru1 71.6(3) . . ?
C10 C9 C8 108.5(4) . . ?
C10 C9 H9 125.8 . . ?
Ru1 C10 H10 124.3 . . ?
C9 C10 Ru1 70.7(3) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.1(4) . . ?
C11 C10 Ru1 70.6(3) . . ?
C11 C10 H10 125.9 . . ?
Ru1 C11 H11 123.4 . . ?
C7 C11 Ru1 70.7(2) . . ?
C7 C11 H11 125.9 . . ?
C10 C11 Ru1 71.6(3) . . ?
C10 C11 C7 108.1(4) . . ?
C10 C11 H11 125.9 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.7 . . ?
C2 C12 H12C 109.4 . . ?
H12A C12 H12B 109.6 . . ?
H12A C12 H12C 109.2 . . ?
H12B C12 H12C 109.4 . . ?
C1 C12A H12D 109.5 . . ?
C1 C12A H12E 109.5 . . ?
C1 C12A H12F 109.5 . . ?
H12D C12A H12E 109.4 . . ?
H12D C12A H12F 109.4 . . ?
H12E C12A H12F 109.5 . . ?
C21 Ru2 C22 37.28(19) . . ?
C21 Ru2 C24 78.2(2) . . ?
C21 Ru2 C25 66.5(2) . . ?
C22 Ru2 C25 79.62(18) . . ?
C23 Ru2 C21 66.81(19) . . ?
C23 Ru2 C22 37.4(2) . . ?
C23 Ru2 C24 37.6(2) . . ?
C23 Ru2 C25 67.1(2) . . ?
C24 Ru2 C22 67.4(2) . . ?
C24 Ru2 C25 36.3(2) . . ?
C26 Ru2 C21 36.90(19) . . ?
C26 Ru2 C22 67.23(18) . . ?
C26 Ru2 C23 79.0(2) . . ?
C26 Ru2 C24 65.8(2) . . ?
C26 Ru2 C25 36.9(2) . . ?
C27 Ru2 C21 115.65(18) . . ?
C27 Ru2 C22 106.09(17) . . ?
C27 Ru2 C23 119.80(19) . . ?
C27 Ru2 C24 149.4(2) . . ?
C27 Ru2 C25 173.1(2) . . ?
C27 Ru2 C26 141.5(2) . . ?
C27 Ru2 C29 63.37(18) . . ?
C27 Ru2 C30 63.35(18) . . ?
C27 Ru2 C31 37.78(18) . . ?
C28 Ru2 C21 147.48(19) . . ?
C28 Ru2 C22 118.61(18) . . ?
C28 Ru2 C23 106.34(18) . . ?
C28 Ru2 C24 116.8(2) . . ?
C28 Ru2 C25 142.5(2) . . ?
C28 Ru2 C26 174.04(19) . . ?
C28 Ru2 C27 37.95(18) . . ?
C28 Ru2 C29 38.06(18) . . ?
C28 Ru2 C30 63.58(18) . . ?
C28 Ru2 C31 63.54(18) . . ?
C29 Ru2 C21 168.54(19) . . ?
C29 Ru2 C22 153.67(19) . . ?
C29 Ru2 C23 124.19(19) . . ?
C29 Ru2 C24 108.49(19) . . ?
C29 Ru2 C25 113.07(19) . . ?
C29 Ru2 C26 136.62(19) . . ?
C29 Ru2 C30 37.87(18) . . ?
C29 Ru2 C31 63.45(18) . . ?
C30 Ru2 C21 130.75(19) . . ?
C30 Ru2 C22 161.33(19) . . ?
C30 Ru2 C23 160.82(19) . . ?
C30 Ru2 C24 129.8(2) . . ?
C30 Ru2 C25 110.09(19) . . ?
C30 Ru2 C26 110.53(19) . . ?
C31 Ru2 C21 108.27(18) . . ?
C31 Ru2 C22 124.26(18) . . ?
C31 Ru2 C23 154.6(2) . . ?
C31 Ru2 C24 167.5(2) . . ?
C31 Ru2 C25 135.7(2) . . ?
C31 Ru2 C26 112.7(2) . . ?
C31 Ru2 C30 38.01(18) . . ?
Cl2 C21 Ru2 130.8(3) . . ?
C22 C21 Ru2 71.8(3) . . ?
C22 C21 Cl2 117.5(4) . . ?
C22 C21 C32A 117.5(4) . . ?
C26 C21 Ru2 71.2(3) . . ?
C26 C21 Cl2 121.4(4) . . ?
C26 C21 C22 121.0(5) . . ?
C26 C21 C32A 121.4(4) . . ?
C32A C21 Ru2 130.8(3) . . ?
Cl2A C22 Ru2 130.6(3) . . ?
C21 C22 Ru2 70.9(3) . . ?
C21 C22 Cl2A 117.7(4) . . ?
C21 C22 C23 117.9(4) . . ?
C21 C22 C32 117.7(4) . . ?
C23 C22 Ru2 70.5(3) . . ?
C23 C22 Cl2A 124.4(5) . . ?
C23 C22 C32 124.4(5) . . ?
C32 C22 Ru2 130.6(3) . . ?
Ru2 C23 H23 128.4 . . ?
C22 C23 Ru2 72.1(3) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(5) . . ?
C24 C23 Ru2 71.7(3) . . ?
C24 C23 H23 120.1 . . ?
Ru2 C24 H24 130.3 . . ?
C23 C24 Ru2 70.7(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 Ru2 72.3(3) . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
Ru2 C25 H25 129.8 . . ?
C24 C25 Ru2 71.5(3) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.1(5) . . ?
C26 C25 Ru2 70.7(3) . . ?
C26 C25 H25 120.4 . . ?
Ru2 C26 H26 128.4 . . ?
C21 C26 Ru2 71.9(3) . . ?
C21 C26 C25 120.9(5) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 Ru2 72.5(3) . . ?
C25 C26 H26 119.5 . . ?
Ru2 C27 H27 123.4 . . ?
C28 C27 Ru2 71.0(2) . . ?
C28 C27 H27 125.7 . . ?
C31 C27 Ru2 71.6(3) . . ?
C31 C27 H27 125.7 . . ?
C31 C27 C28 108.7(4) . . ?
Ru2 C28 H28 123.3 . . ?
C27 C28 Ru2 71.1(2) . . ?
C27 C28 H28 126.2 . . ?
C27 C28 C29 107.6(4) . . ?
C29 C28 Ru2 71.1(2) . . ?
C29 C28 H28 126.2 . . ?
Ru2 C29 H29 123.5 . . ?
C28 C29 Ru2 70.8(3) . . ?
C28 C29 H29 125.8 . . ?
C30 C29 Ru2 71.5(3) . . ?
C30 C29 C28 108.3(4) . . ?
C30 C29 H29 125.8 . . ?
Ru2 C30 H30 123.9 . . ?
C29 C30 Ru2 70.6(3) . . ?
C29 C30 H30 126.1 . . ?
C29 C30 C31 107.7(4) . . ?
C31 C30 Ru2 70.9(3) . . ?
C31 C30 H30 126.1 . . ?
Ru2 C31 H31 123.8 . . ?
C27 C31 Ru2 70.7(3) . . ?
C27 C31 C30 107.7(4) . . ?
C27 C31 H31 126.1 . . ?
C30 C31 Ru2 71.1(3) . . ?
C30 C31 H31 126.1 . . ?
C22 C32 H32A 109.4 . . ?
C22 C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32B 109.4 . . ?
H32A C32 H32C 109.4 . . ?
H32B C32 H32C 109.6 . . ?
C21 C32A H32D 109.4 . . ?
C21 C32A H32E 109.4 . . ?
C21 C32A H32F 109.5 . . ?
H32D C32A H32E 109.4 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.6 . . ?
C42 Ru3 C41 37.34(16) . . ?
C42 Ru3 C43 37.29(17) . . ?
C42 Ru3 C44 67.39(19) . . ?
C42 Ru3 C45 79.17(19) . . ?
C42 Ru3 C46 66.99(18) . . ?
C43 Ru3 C41 67.29(17) . . ?
C43 Ru3 C44 37.5(2) . . ?
C43 Ru3 C45 67.0(2) . . ?
C43 Ru3 C46 79.30(18) . . ?
C44 Ru3 C41 79.55(18) . . ?
C45 Ru3 C41 66.94(19) . . ?
C45 Ru3 C44 37.0(2) . . ?
C45 Ru3 C46 37.2(2) . . ?
C46 Ru3 C41 37.01(18) . . ?
C46 Ru3 C44 67.1(2) . . ?
C47 Ru3 C41 110.84(17) . . ?
C47 Ru3 C42 106.77(18) . . ?
C47 Ru3 C43 124.40(19) . . ?
C47 Ru3 C44 155.4(2) . . ?
C47 Ru3 C45 167.4(2) . . ?
C47 Ru3 C46 134.33(19) . . ?
C47 Ru3 C48 38.11(16) . . ?
C47 Ru3 C49 63.58(17) . . ?
C47 Ru3 C50 63.60(18) . . ?
C48 Ru3 C41 140.82(17) . . ?
C48 Ru3 C42 115.33(17) . . ?
C48 Ru3 C43 107.23(17) . . ?
C48 Ru3 C44 120.85(18) . . ?
C48 Ru3 C45 149.36(19) . . ?
C48 Ru3 C46 172.02(18) . . ?
C49 Ru3 C41 171.75(17) . . ?
C49 Ru3 C42 148.24(17) . . ?
C49 Ru3 C43 120.70(18) . . ?
C49 Ru3 C44 108.02(18) . . ?
C49 Ru3 C45 117.03(19) . . ?
C49 Ru3 C46 142.39(19) . . ?
C49 Ru3 C48 37.93(17) . . ?
C50 Ru3 C41 134.87(17) . . ?
C50 Ru3 C42 166.71(18) . . ?
C50 Ru3 C43 155.52(19) . . ?
C50 Ru3 C44 125.3(2) . . ?
C50 Ru3 C45 108.5(2) . . ?
C50 Ru3 C46 112.31(19) . . ?
C50 Ru3 C48 63.52(17) . . ?
C50 Ru3 C49 37.92(18) . . ?
C51 Ru3 C41 108.24(17) . . ?
C51 Ru3 C42 128.69(19) . . ?
C51 Ru3 C43 160.7(2) . . ?
C51 Ru3 C44 161.8(2) . . ?
C51 Ru3 C45 129.9(2) . . ?
C51 Ru3 C46 108.82(18) . . ?
C51 Ru3 C47 37.87(18) . . ?
C51 Ru3 C48 63.54(17) . . ?
C51 Ru3 C49 63.56(18) . . ?
C51 Ru3 C50 38.13(19) . . ?
Cl3 C41 Ru3 130.4(3) . . ?
C42 C41 Ru3 69.9(2) . . ?
C42 C41 Cl3 122.1(4) . . ?
C42 C41 C52A 122.1(4) . . ?
C46 C41 Ru3 70.4(3) . . ?
C46 C41 Cl3 119.5(4) . . ?
C46 C41 C42 118.4(4) . . ?
C46 C41 C52A 119.5(4) . . ?
C52A C41 Ru3 130.4(3) . . ?
Cl3A C42 Ru3 128.4(2) . . ?
C41 C42 Ru3 72.8(3) . . ?
C41 C42 Cl3A 120.5(4) . . ?
C41 C42 C52 120.5(4) . . ?
C43 C42 Ru3 71.6(3) . . ?
C43 C42 Cl3A 118.5(4) . . ?
C43 C42 C41 121.0(5) . . ?
C43 C42 C52 118.5(4) . . ?
C52 C42 Ru3 128.4(2) . . ?
Ru3 C43 H43 129.6 . . ?
C42 C43 Ru3 71.1(2) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C44 C43 Ru3 71.7(3) . . ?
C44 C43 H43 120.0 . . ?
Ru3 C44 H44 130.1 . . ?
C43 C44 Ru3 70.8(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 Ru3 71.1(3) . . ?
C45 C44 C43 119.0(5) . . ?
C45 C44 H44 120.5 . . ?
Ru3 C45 H45 129.5 . . ?
C44 C45 Ru3 71.9(3) . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(5) . . ?
C46 C45 Ru3 71.5(3) . . ?
C46 C45 H45 119.6 . . ?
Ru3 C46 H46 128.8 . . ?
C41 C46 Ru3 72.6(3) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 Ru3 71.3(3) . . ?
C45 C46 C41 120.7(5) . . ?
C45 C46 H46 119.6 . . ?
Ru3 C47 H47 123.4 . . ?
C48 C47 Ru3 71.2(2) . . ?
C48 C47 H47 126.0 . . ?
C51 C47 Ru3 71.0(3) . . ?
C51 C47 H47 126.0 . . ?
C51 C47 C48 108.1(4) . . ?
Ru3 C48 H48 123.8 . . ?
C47 C48 Ru3 70.7(2) . . ?
C47 C48 H48 126.1 . . ?
C49 C48 Ru3 71.0(2) . . ?
C49 C48 C47 107.8(4) . . ?
C49 C48 H48 126.1 . . ?
Ru3 C49 H49 123.6 . . ?
C48 C49 Ru3 71.1(3) . . ?
C48 C49 H49 125.9 . . ?
C50 C49 Ru3 71.0(3) . . ?
C50 C49 C48 108.2(4) . . ?
C50 C49 H49 125.9 . . ?
Ru3 C50 H50 123.8 . . ?
C49 C50 Ru3 71.0(3) . . ?
C49 C50 H50 126.1 . . ?
C49 C50 C51 107.8(4) . . ?
C51 C50 Ru3 70.7(3) . . ?
C51 C50 H50 126.1 . . ?
Ru3 C51 H51 123.5 . . ?
C47 C51 Ru3 71.1(2) . . ?
C47 C51 C50 108.2(4) . . ?
C47 C51 H51 125.9 . . ?
C50 C51 Ru3 71.2(2) . . ?
C50 C51 H51 125.9 . . ?
C42 C52 H52A 109.5 . . ?
C42 C52 H52B 109.5 . . ?
C42 C52 H52C 109.6 . . ?
H52A C52 H52B 109.4 . . ?
H52A C52 H52C 109.4 . . ?
H52B C52 H52C 109.6 . . ?
C41 C52A H52D 109.4 . . ?
C41 C52A H52E 109.5 . . ?
C41 C52A H52F 109.4 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.6 . . ?
C62 Ru4 C61 37.31(17) . . ?
C62 Ru4 C64 66.7(2) . . ?
C62 Ru4 C65 78.48(19) . . ?
C63 Ru4 C61 67.27(17) . . ?
C63 Ru4 C62 36.98(18) . . ?
C63 Ru4 C64 37.1(2) . . ?
C63 Ru4 C65 66.4(2) . . ?
C63 Ru4 C66 79.1(2) . . ?
C64 Ru4 C61 79.34(18) . . ?
C64 Ru4 C65 36.5(3) . . ?
C65 Ru4 C61 67.08(19) . . ?
C66 Ru4 C61 37.05(19) . . ?
C66 Ru4 C62 66.67(18) . . ?
C66 Ru4 C64 66.9(2) . . ?
C66 Ru4 C65 37.4(2) . . ?
C67 Ru4 C61 122.71(18) . . ?
C67 Ru4 C62 107.19(18) . . ?
C67 Ru4 C63 112.7(2) . . ?
C67 Ru4 C64 137.2(2) . . ?
C67 Ru4 C65 169.6(2) . . ?
C67 Ru4 C66 152.7(2) . . ?
C67 Ru4 C68 37.71(18) . . ?
C68 Ru4 C61 159.10(18) . . ?
C68 Ru4 C62 128.77(18) . . ?
C68 Ru4 C63 109.66(19) . . ?
C68 Ru4 C64 111.2(2) . . ?
C68 Ru4 C65 132.0(2) . . ?
C68 Ru4 C66 163.4(2) . . ?
C69 Ru4 C61 155.34(18) . . ?
C69 Ru4 C62 166.72(18) . . ?
C69 Ru4 C63 135.37(19) . . ?
C69 Ru4 C64 112.94(19) . . ?
C69 Ru4 C65 109.35(19) . . ?
C69 Ru4 C66 126.09(19) . . ?
C69 Ru4 C67 63.47(17) . . ?
C69 Ru4 C68 38.11(18) . . ?
C70 Ru4 C61 119.73(17) . . ?
C70 Ru4 C62 148.42(18) . . ?
C70 Ru4 C63 172.93(19) . . ?
C70 Ru4 C64 141.7(2) . . ?
C70 Ru4 C65 116.3(2) . . ?
C70 Ru4 C66 107.11(19) . . ?
C70 Ru4 C67 63.31(18) . . ?
C70 Ru4 C68 63.48(18) . . ?
C70 Ru4 C69 38.06(18) . . ?
C70 Ru4 C71 37.80(18) . . ?
C71 Ru4 C61 105.66(17) . . ?
C71 Ru4 C62 115.73(18) . . ?
C71 Ru4 C63 142.2(2) . . ?
C71 Ru4 C64 174.4(2) . . ?
C71 Ru4 C65 147.7(2) . . ?
C71 Ru4 C66 118.7(2) . . ?
C71 Ru4 C67 37.83(18) . . ?
C71 Ru4 C68 63.25(18) . . ?
C71 Ru4 C69 63.48(17) . . ?
Cl4 C61 Ru4 129.7(3) . . ?
C62 C61 Ru4 70.7(3) . . ?
C62 C61 Cl4 118.9(4) . . ?
C62 C61 C72A 118.9(4) . . ?
C66 C61 Ru4 70.7(3) . . ?
C66 C61 Cl4 122.8(4) . . ?
C66 C61 C62 118.3(4) . . ?
C66 C61 C72A 122.8(4) . . ?
C72A C61 Ru4 129.7(3) . . ?
Cl4A C62 Ru4 130.0(3) . . ?
C61 C62 Ru4 71.9(3) . . ?
C61 C62 Cl4A 118.8(4) . . ?
C61 C62 C72 118.8(4) . . ?
C63 C62 Ru4 71.0(3) . . ?
C63 C62 Cl4A 120.3(4) . . ?
C63 C62 C61 120.9(5) . . ?
C63 C62 C72 120.3(4) . . ?
C72 C62 Ru4 130.0(3) . . ?
Ru4 C63 H63 128.2 . . ?
C62 C63 Ru4 72.0(3) . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.3(5) . . ?
C64 C63 Ru4 72.1(3) . . ?
C64 C63 H63 119.8 . . ?
Ru4 C64 H64 129.7 . . ?
C63 C64 Ru4 70.7(3) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 Ru4 71.9(3) . . ?
C65 C64 C63 119.8(5) . . ?
C65 C64 H64 120.1 . . ?
Ru4 C65 H65 130.4 . . ?
C64 C65 Ru4 71.5(3) . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.1(5) . . ?
C66 C65 Ru4 70.7(3) . . ?
C66 C65 H65 119.9 . . ?
Ru4 C66 H66 128.5 . . ?
C61 C66 Ru4 72.2(3) . . ?
C61 C66 C65 120.6(5) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 Ru4 71.9(3) . . ?
C65 C66 H66 119.7 . . ?
Ru4 C67 H67 123.7 . . ?
C68 C67 Ru4 71.2(3) . . ?
C68 C67 H67 125.9 . . ?
C68 C67 C71 108.1(4) . . ?
C71 C67 Ru4 70.9(3) . . ?
C71 C67 H67 125.9 . . ?
Ru4 C68 H68 123.8 . . ?
C67 C68 Ru4 71.1(3) . . ?
C67 C68 H68 126.0 . . ?
C67 C68 C69 108.0(4) . . ?
C69 C68 Ru4 70.7(3) . . ?
C69 C68 H68 126.0 . . ?
Ru4 C69 H69 123.6 . . ?
C68 C69 Ru4 71.2(3) . . ?
C68 C69 H69 126.3 . . ?
C70 C69 Ru4 70.6(3) . . ?
C70 C69 C68 107.4(4) . . ?
C70 C69 H69 126.3 . . ?
Ru4 C70 H70 123.0 . . ?
C69 C70 Ru4 71.3(2) . . ?
C69 C70 H70 125.8 . . ?
C71 C70 Ru4 71.5(2) . . ?
C71 C70 C69 108.4(4) . . ?
C71 C70 H70 125.8 . . ?
Ru4 C71 H71 123.6 . . ?
C67 C71 Ru4 71.3(2) . . ?
C67 C71 H71 126.0 . . ?
C70 C71 Ru4 70.7(2) . . ?
C70 C71 C67 108.1(4) . . ?
C70 C71 H71 126.0 . . ?
C62 C72 H72A 109.6 . . ?
C62 C72 H72B 109.5 . . ?
C62 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.3 . . ?
H72B C72 H72C 109.4 . . ?
C61 C72A H72D 109.4 . . ?
C61 C72A H72E 109.5 . . ?
C61 C72A H72F 109.4 . . ?
H72D C72A H72E 109.6 . . ?
H72D C72A H72F 109.4 . . ?
H72E C72A H72F 109.6 . . ?
F1 P1 F2 89.4(2) . . ?
F1 P1 F3 89.3(2) . . ?
F1 P1 F4 90.6(2) . . ?
F1 P1 F5 90.1(2) . . ?
F2 P1 F3 89.49(19) . . ?
F4 P1 F2 179.8(2) . . ?
F4 P1 F3 90.33(18) . . ?
F5 P1 F2 90.06(19) . . ?
F5 P1 F3 179.2(2) . . ?
F5 P1 F4 90.12(18) . . ?
F6 P1 F1 179.4(3) . . ?
F6 P1 F2 90.4(2) . . ?
F6 P1 F3 91.2(2) . . ?
F6 P1 F4 89.6(2) . . ?
F6 P1 F5 89.4(2) . . ?
F21 P2 F22 91.0(2) . . ?
F21 P2 F23 90.5(2) . . ?
F21 P2 F24 89.1(2) . . ?
F21 P2 F25 90.0(2) . . ?
F21 P2 F26 179.4(3) . . ?
F22 P2 F23 90.36(18) . . ?
F22 P2 F24 179.9(3) . . ?
F22 P2 F25 90.05(19) . . ?
F24 P2 F23 89.72(17) . . ?
F24 P2 F25 89.87(18) . . ?
F25 P2 F23 179.4(2) . . ?
F26 P2 F22 89.5(2) . . ?
F26 P2 F23 89.7(2) . . ?
F26 P2 F24 90.3(2) . . ?
F26 P2 F25 89.8(2) . . ?
F31 P3 F32 89.38(18) . . ?
F31 P3 F33 89.9(2) . . ?
F31 P3 F34 90.33(18) . . ?
F31 P3 F35 89.9(2) . . ?
F31 P3 F36 179.1(2) . . ?
F33 P3 F32 89.8(2) . . ?
F33 P3 F34 90.46(18) . . ?
F33 P3 F36 90.8(2) . . ?
F34 P3 F32 179.6(2) . . ?
F35 P3 F32 90.0(2) . . ?
F35 P3 F33 179.8(2) . . ?
F35 P3 F34 89.70(19) . . ?
F35 P3 F36 89.4(2) . . ?
F36 P3 F32 90.11(19) . . ?
F36 P3 F34 90.17(19) . . ?
F41 P4 F42 89.6(2) . . ?
F41 P4 F43 89.3(2) . . ?
F41 P4 F44 89.9(2) . . ?
F41 P4 F45 91.5(3) . . ?
F41 P4 F46 179.2(3) . . ?
F42 P4 F43 89.94(18) . . ?
F42 P4 F44 179.5(2) . . ?
F43 P4 F44 90.09(18) . . ?
F45 P4 F42 89.67(19) . . ?
F45 P4 F43 179.1(2) . . ?
F45 P4 F44 90.31(19) . . ?
F46 P4 F42 90.6(2) . . ?
F46 P4 F43 90.0(2) . . ?
F46 P4 F44 89.9(2) . . ?
F46 P4 F45 89.3(3) . . ?

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 C1 C2 Cl1A 124.3(3) . . . . ?
Ru1 C1 C2 C3 -54.2(4) . . . . ?
Ru1 C1 C2 C12 124.3(3) . . . . ?
Ru1 C1 C6 C5 54.3(4) . . . . ?
Ru1 C2 C3 C4 -54.3(4) . . . . ?
Ru1 C3 C4 C5 -54.4(4) . . . . ?
Ru1 C4 C5 C6 -54.3(4) . . . . ?
Ru1 C5 C6 C1 -54.2(4) . . . . ?
Ru1 C7 C8 C9 62.0(3) . . . . ?
Ru1 C7 C11 C10 -62.2(3) . . . . ?
Ru1 C8 C9 C10 62.1(3) . . . . ?
Ru1 C9 C10 C11 61.0(3) . . . . ?
Ru1 C10 C11 C7 61.6(3) . . . . ?
Cl1 C1 C2 Ru1 -125.3(3) . . . . ?
Cl1 C1 C2 C3 -179.5(3) . . . . ?
Cl1 C1 C2 C12 -1.0(5) . . . . ?
Cl1 C1 C6 Ru1 125.2(3) . . . . ?
Cl1 C1 C6 C5 179.6(3) . . . . ?
Cl1A C2 C3 Ru1 -124.5(3) . . . . ?
Cl1A C2 C3 C4 -178.8(4) . . . . ?
C1 C2 C3 Ru1 54.1(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C1 C6 Ru1 -54.5(4) . . . . ?
C2 C1 C6 C5 -0.2(6) . . . . ?
C2 C3 C4 Ru1 54.6(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 Ru1 54.1(4) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 Ru1 54.4(4) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C6 C1 C2 Ru1 54.5(4) . . . . ?
C6 C1 C2 Cl1A 178.7(4) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C6 C1 C2 C12 178.7(4) . . . . ?
C7 C8 C9 Ru1 -61.7(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C7 C11 Ru1 61.9(3) . . . . ?
C8 C7 C11 C10 -0.3(5) . . . . ?
C8 C9 C10 Ru1 -61.6(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 Ru1 -61.1(3) . . . . ?
C9 C10 C11 C7 0.5(5) . . . . ?
C11 C7 C8 Ru1 -62.0(3) . . . . ?
C11 C7 C8 C9 -0.1(5) . . . . ?
C12 C2 C3 Ru1 -124.5(3) . . . . ?
C12 C2 C3 C4 -178.8(4) . . . . ?
C12A C1 C2 Ru1 -125.3(3) . . . . ?
C12A C1 C2 Cl1A -1.0(5) . . . . ?
C12A C1 C2 C3 -179.5(3) . . . . ?
C12A C1 C6 Ru1 125.2(3) . . . . ?
C12A C1 C6 C5 179.6(3) . . . . ?
Ru2 C21 C22 Cl2A 126.6(3) . . . . ?
Ru2 C21 C22 C23 -54.4(4) . . . . ?
Ru2 C21 C22 C32 126.6(3) . . . . ?
Ru2 C21 C26 C25 55.6(4) . . . . ?
Ru2 C22 C23 C24 -55.5(4) . . . . ?
Ru2 C23 C24 C25 -53.9(4) . . . . ?
Ru2 C24 C25 C26 -54.1(4) . . . . ?
Ru2 C25 C26 C21 -55.3(4) . . . . ?
Ru2 C27 C28 C29 62.1(3) . . . . ?
Ru2 C27 C31 C30 -61.8(3) . . . . ?
Ru2 C28 C29 C30 62.0(3) . . . . ?
Ru2 C29 C30 C31 61.6(3) . . . . ?
Ru2 C30 C31 C27 61.5(3) . . . . ?
Cl2 C21 C22 Ru2 -127.2(3) . . . . ?
Cl2 C21 C22 C23 178.4(3) . . . . ?
Cl2 C21 C22 C32 -0.6(5) . . . . ?
Cl2 C21 C26 Ru2 126.9(4) . . . . ?
Cl2 C21 C26 C25 -177.5(4) . . . . ?
Cl2A C22 C23 Ru2 -126.5(4) . . . . ?
Cl2A C22 C23 C24 178.1(4) . . . . ?
C21 C22 C23 Ru2 54.6(4) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C21 C26 Ru2 -53.8(4) . . . . ?
C22 C21 C26 C25 1.7(7) . . . . ?
C22 C23 C24 Ru2 55.7(4) . . . . ?
C22 C23 C24 C25 1.8(7) . . . . ?
C23 C24 C25 Ru2 53.2(4) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 Ru2 54.5(4) . . . . ?
C24 C25 C26 C21 -0.8(7) . . . . ?
C26 C21 C22 Ru2 53.6(4) . . . . ?
C26 C21 C22 Cl2A -179.9(4) . . . . ?
C26 C21 C22 C23 -0.9(7) . . . . ?
C26 C21 C22 C32 -179.9(4) . . . . ?
C27 C28 C29 Ru2 -62.1(3) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C27 C31 Ru2 61.6(3) . . . . ?
C28 C27 C31 C30 -0.1(5) . . . . ?
C28 C29 C30 Ru2 -61.6(3) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 Ru2 -61.4(3) . . . . ?
C29 C30 C31 C27 0.1(5) . . . . ?
C31 C27 C28 Ru2 -62.0(3) . . . . ?
C31 C27 C28 C29 0.1(5) . . . . ?
C32 C22 C23 Ru2 -126.5(4) . . . . ?
C32 C22 C23 C24 178.1(4) . . . . ?
C32A C21 C22 Ru2 -127.2(3) . . . . ?
C32A C21 C22 Cl2A -0.6(5) . . . . ?
C32A C21 C22 C23 178.4(3) . . . . ?
C32A C21 C26 Ru2 126.9(4) . . . . ?
C32A C21 C26 C25 -177.5(4) . . . . ?
Ru3 C41 C42 Cl3A 124.9(3) . . . . ?
Ru3 C41 C42 C43 -55.2(4) . . . . ?
Ru3 C41 C42 C52 124.9(3) . . . . ?
Ru3 C41 C46 C45 54.7(4) . . . . ?
Ru3 C42 C43 C44 -54.5(4) . . . . ?
Ru3 C43 C44 C45 -54.1(4) . . . . ?
Ru3 C44 C45 C46 -54.3(4) . . . . ?
Ru3 C45 C46 C41 -55.3(4) . . . . ?
Ru3 C47 C48 C49 61.7(3) . . . . ?
Ru3 C47 C51 C50 -61.9(3) . . . . ?
Ru3 C48 C49 C50 61.7(3) . . . . ?
Ru3 C49 C50 C51 61.5(3) . . . . ?
Ru3 C50 C51 C47 61.8(3) . . . . ?
Cl3 C41 C42 Ru3 -125.8(3) . . . . ?
Cl3 C41 C42 C43 179.1(3) . . . . ?
Cl3 C41 C42 C52 -0.9(5) . . . . ?
Cl3 C41 C46 Ru3 126.1(3) . . . . ?
Cl3 C41 C46 C45 -179.2(4) . . . . ?
Cl3A C42 C43 Ru3 -124.3(3) . . . . ?
Cl3A C42 C43 C44 -178.8(3) . . . . ?
C41 C42 C43 Ru3 55.7(4) . . . . ?
C41 C42 C43 C44 1.2(6) . . . . ?
C42 C41 C46 Ru3 -52.6(4) . . . . ?
C42 C41 C46 C45 2.2(7) . . . . ?
C42 C43 C44 Ru3 54.2(4) . . . . ?
C42 C43 C44 C45 0.1(7) . . . . ?
C43 C44 C45 Ru3 54.0(4) . . . . ?
C43 C44 C45 C46 -0.3(7) . . . . ?
C44 C45 C46 Ru3 54.4(4) . . . . ?
C44 C45 C46 C41 -0.9(7) . . . . ?
C46 C41 C42 Ru3 52.8(4) . . . . ?
C46 C41 C42 Cl3A 177.7(3) . . . . ?
C46 C41 C42 C43 -2.3(6) . . . . ?
C46 C41 C42 C52 177.7(3) . . . . ?
C47 C48 C49 Ru3 -61.5(3) . . . . ?
C47 C48 C49 C50 0.2(5) . . . . ?
C48 C47 C51 Ru3 61.9(3) . . . . ?
C48 C47 C51 C50 0.1(5) . . . . ?
C48 C49 C50 Ru3 -61.7(3) . . . . ?
C48 C49 C50 C51 -0.2(5) . . . . ?
C49 C50 C51 Ru3 -61.7(3) . . . . ?
C49 C50 C51 C47 0.1(5) . . . . ?
C51 C47 C48 Ru3 -61.8(3) . . . . ?
C51 C47 C48 C49 -0.2(5) . . . . ?
C52 C42 C43 Ru3 -124.3(3) . . . . ?
C52 C42 C43 C44 -178.8(3) . . . . ?
C52A C41 C42 Ru3 -125.8(3) . . . . ?
C52A C41 C42 Cl3A -0.9(5) . . . . ?
C52A C41 C42 C43 179.1(3) . . . . ?
C52A C41 C46 Ru3 126.1(3) . . . . ?
C52A C41 C46 C45 -179.2(4) . . . . ?
Ru4 C61 C62 Cl4A 126.3(3) . . . . ?
Ru4 C61 C62 C63 -53.6(4) . . . . ?
Ru4 C61 C62 C72 126.3(3) . . . . ?
Ru4 C61 C66 C65 55.3(4) . . . . ?
Ru4 C62 C63 C64 -55.7(4) . . . . ?
Ru4 C63 C64 C65 -54.6(4) . . . . ?
Ru4 C64 C65 C66 -53.4(4) . . . . ?
Ru4 C65 C66 C61 -55.5(4) . . . . ?
Ru4 C67 C68 C69 61.4(3) . . . . ?
Ru4 C67 C71 C70 -61.5(3) . . . . ?
Ru4 C68 C69 C70 61.7(3) . . . . ?
Ru4 C69 C70 C71 62.2(3) . . . . ?
Ru4 C70 C71 C67 61.9(3) . . . . ?
Cl4 C61 C62 Ru4 -125.4(3) . . . . ?
Cl4 C61 C62 C63 -179.0(4) . . . . ?
Cl4 C61 C62 C72 0.9(5) . . . . ?
Cl4 C61 C66 Ru4 125.4(4) . . . . ?
Cl4 C61 C66 C65 -179.3(4) . . . . ?
Cl4A C62 C63 Ru4 -125.9(3) . . . . ?
Cl4A C62 C63 C64 178.4(4) . . . . ?
C61 C62 C63 Ru4 54.0(4) . . . . ?
C61 C62 C63 C64 -1.7(7) . . . . ?
C62 C61 C66 Ru4 -54.2(4) . . . . ?
C62 C61 C66 C65 1.1(7) . . . . ?
C62 C63 C64 Ru4 55.6(4) . . . . ?
C62 C63 C64 C65 1.1(7) . . . . ?
C63 C64 C65 Ru4 54.0(4) . . . . ?
C63 C64 C65 C66 0.6(7) . . . . ?
C64 C65 C66 Ru4 53.8(4) . . . . ?
C64 C65 C66 C61 -1.7(7) . . . . ?
C66 C61 C62 Ru4 54.2(4) . . . . ?
C66 C61 C62 Cl4A -179.5(3) . . . . ?
C66 C61 C62 C63 0.6(6) . . . . ?
C66 C61 C62 C72 -179.5(3) . . . . ?
C67 C68 C69 Ru4 -61.7(3) . . . . ?
C67 C68 C69 C70 0.0(5) . . . . ?
C68 C67 C71 Ru4 61.8(3) . . . . ?
C68 C67 C71 C70 0.3(5) . . . . ?
C68 C69 C70 Ru4 -62.1(3) . . . . ?
C68 C69 C70 C71 0.2(5) . . . . ?
C69 C70 C71 Ru4 -62.1(3) . . . . ?
C69 C70 C71 C67 -0.3(5) . . . . ?
C71 C67 C68 Ru4 -61.6(3) . . . . ?
C71 C67 C68 C69 -0.2(5) . . . . ?
C72 C62 C63 Ru4 -125.9(3) . . . . ?
C72 C62 C63 C64 178.4(4) . . . . ?
C72A C61 C62 Ru4 -125.4(3) . . . . ?
C72A C61 C62 Cl4A 0.9(5) . . . . ?
C72A C61 C62 C63 -179.0(4) . . . . ?
C72A C61 C66 Ru4 125.4(4) . . . . ?
C72A C61 C66 C65 -179.3(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8823(7)
2 0.1177(7)

# start Validation Reply Form
_vrf_PLAT110_2b_21srv427         
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: Detected additional symmetry is indeed a pseudo-symmetry as it does not
take into account C/Cl disorder.
;
_vrf_PLAT112_2b_21srv427         
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B        100 %Fit  
RESPONSE: Detected additional symmetry is indeed a pseudo-symmetry as it does not
take into account C/Cl disorder.
;
_vrf_PLAT113_2b_21srv427         
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check 
RESPONSE: Detected additional symmetry is indeed a pseudo-symmetry as it does not
take into account C/Cl disorder.
;
# end Validation Reply Form

