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

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

data_MIW20011
_database_code_depnum_ccdc_archive 'CCDC 2013493'
loop_
_audit_author_name
_audit_author_address
'Gregory Ferrence'
;Illinois State University
United States of America
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 Cl Fe N2 Ru, F6 P'
_chemical_formula_sum            'C26 H28 Cl F6 Fe N2 P Ru'
_chemical_formula_weight         705.84

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.600(2)
_cell_length_b                   20.872(2)
_cell_length_c                   13.7091(12)
_cell_angle_alpha                90
_cell_angle_beta                 88.123(7)
_cell_angle_gamma                90
_cell_volume                     5319.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.191
_cell_measurement_theta_max      31.662

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.321
_exptl_absorpt_coefficient_mu    1.336
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673599
_exptl_absorpt_correction_T_max  0.746342
_exptl_absorpt_process_details   'Apex3 v2018.7.2 (Bruker, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_details      
;
 A total of 3672 frames were collected.  
 The total exposure time was 6.12 hours.
;
_diffrn_reflns_number            18735
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.095
_diffrn_reflns_theta_max         32.116
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18735
_reflns_number_gt                16585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'APEX3 & SAINT (Bruker, 2018)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    
;
Mercury CSD (Macrae et al., 2020)
;
_computing_publication_material  
;
;
_refine_special_details          
;Refined as a 2-component pseudo-merohedral twin. 
BASF = 0.4802(5)

A prolating atom (C64) on one Cp ring was suppressed by 
using rigid bond restraints on Uij components of ADPs 
of C64, C65 and C68 (DELU command of SHELXL).

One of the two isopropyl substituents was refined with 
two-part disorder.  To properly model the H atom 
attached to C75, C75 / C75B were included in the model 
of disorder but with constrained positions and ADPs 
(EXYZ and EADP commands of SHELXL).  The major and minor
 disordered parts (atoms C75 C76 / C75B C76B) were 
restrained to have similar geometries (SAME command of 
SHELXL). Uij components of ADPs closer to each other than 
2.0 angstroms for all isopropyl atoms in the disordered 
group were restrained to be similar (SIMU command in 
SHELX). The occupancy ratios refine to 
0.489(16) to 0.511(16).

One PF6 group was modeled with two-part disorder and 
restrained to be close to octahedral in shape by 
restraining all P-F bond distances and all cis-F...F 
distances to be similar in length. Uij components of ADPs 
for disordered F atoms closer to each other than 2.0 
angstroms were restrained to be similar.  The occupancy 
ratios refine to 0.538(10) to 0.462(10).

One PF6 group was modeled with two-part disorder for 
four coplanar "equatorial" fluorine atoms.  The phosphorus 
atom and the "axial" fluorine atoms were not part of the 
disorder. The PF6 anion was restrained to be close to 
octahedral in shape by restraining all P-F bond distances 
and all cis-F...F distances to be similar in length. Uij 
components of ADPs for disordered F atoms closer to each 
other than 2.0 angstroms were restrained to be similar.  
SIMU 0.009 rather than 0.01 was need to avoid one 
prolating F atom ellipsoid.  The occupancy ratios refine 
to 0.563(8) to 0.437(8).

All non-H atoms were refined anisotropically.  All H 
atoms were identifiable in the difference Fourier, 
but were included in the final refinement using the 
riding-model approximation. 

d(C----H) = 
0.95 Å Uiso = 1.2Ueq (C) for aromatic, 
1.00 Å , Uiso = 1.2Ueq (C) for methine, 
and 
0.98 Å , Uiso = 1.5Ueq (C) for methyl 
H atoms.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+4.9015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18735
_refine_ls_number_parameters     804
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.16496(2) 0.47889(2) 0.77562(2) 0.01026(4) Uani 1 1 d . . . . .
Cl1 Cl 0.20598(4) 0.49700(4) 0.93647(5) 0.02018(13) Uani 1 1 d . . . . .
N1 N 0.06605(12) 0.45658(11) 0.84233(17) 0.0132(4) Uani 1 1 d . . . . .
N8 N 0.17495(12) 0.38287(11) 0.80926(16) 0.0139(4) Uani 1 1 d . . . . .
Ru2 Ru 0.34824(2) 0.52180(2) 0.26293(2) 0.01109(4) Uani 1 1 d . . . . .
Cl2 Cl 0.30398(3) 0.48682(3) 0.41982(5) 0.01731(12) Uani 1 1 d . . . . .
N51 N 0.43964(12) 0.54754(11) 0.33745(16) 0.0137(4) Uani 1 1 d . . . . .
N58 N 0.32450(12) 0.61347(11) 0.31218(17) 0.0139(4) Uani 1 1 d . . . . .
Fe1 Fe 0.29525(2) 0.28877(2) 0.86949(3) 0.01476(7) Uani 1 1 d . . . . .
Fe2 Fe 0.19416(2) 0.69788(2) 0.38039(3) 0.01708(8) Uani 1 1 d . . . . .
C2 C 0.01209(14) 0.49800(14) 0.8596(2) 0.0167(5) Uani 1 1 d . . . . .
H2 H 0.018462 0.541512 0.840940 0.020 Uiso 1 1 calc R U . . .
C3 C -0.05278(14) 0.47948(16) 0.9039(2) 0.0199(5) Uani 1 1 d . . . . .
H3 H -0.090510 0.509673 0.913974 0.024 Uiso 1 1 calc R U . . .
C4 C -0.06179(16) 0.41640(16) 0.9331(2) 0.0237(6) Uani 1 1 d . . . . .
H4 H -0.105712 0.402845 0.963863 0.028 Uiso 1 1 calc R U . . .
C5 C -0.00584(16) 0.37318(15) 0.9170(2) 0.0226(6) Uani 1 1 d . . . . .
H5 H -0.010973 0.329770 0.936875 0.027 Uiso 1 1 calc R U . . .
C6 C 0.05761(14) 0.39416(13) 0.8715(2) 0.0162(5) Uani 1 1 d . . . . .
C7 C 0.12019(15) 0.35485(13) 0.8506(2) 0.0169(5) Uani 1 1 d . . . . .
H7 H 0.120958 0.310562 0.866579 0.020 Uiso 1 1 calc R U . . .
C9 C 0.23920(14) 0.34875(12) 0.78487(19) 0.0129(4) Uani 1 1 d . . . . .
C10 C 0.24422(16) 0.28690(14) 0.7397(2) 0.0181(5) Uani 1 1 d . . . . .
H10 H 0.203198 0.258517 0.722560 0.022 Uiso 1 1 calc R U . . .
C11 C 0.31843(17) 0.27354(14) 0.7244(2) 0.0205(6) Uani 1 1 d . . . . .
H11 H 0.338890 0.233215 0.695502 0.025 Uiso 1 1 calc R U . . .
C12 C 0.35932(16) 0.32625(14) 0.7592(2) 0.0197(5) Uani 1 1 d . . . . .
H12 H 0.412993 0.329238 0.758539 0.024 Uiso 1 1 calc R U . . .
C13 C 0.31034(15) 0.37335(13) 0.7966(2) 0.0175(5) Uani 1 1 d . . . . .
H13 H 0.323173 0.415505 0.826024 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2461(2) 0.2874(2) 1.0054(2) 0.0320(8) Uani 1 1 d . . . . .
H14 H 0.203039 0.313003 1.026903 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2454(2) 0.2259(2) 0.9640(3) 0.0351(8) Uani 1 1 d . . . . .
H15 H 0.201544 0.199985 0.950698 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3179(2) 0.20689(17) 0.9438(3) 0.0332(8) Uani 1 1 d . . . . .
H16 H 0.333845 0.165283 0.914083 0.040 Uiso 1 1 calc R U . . .
C17 C 0.36316(19) 0.25712(18) 0.9726(2) 0.0289(7) Uani 1 1 d . . . . .
H17 H 0.416908 0.257345 0.967129 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3194(2) 0.30707(19) 1.0103(2) 0.0299(7) Uani 1 1 d . . . . .
H18 H 0.336716 0.348872 1.036331 0.036 Uiso 1 1 calc R U . . .
C19 C 0.14863(18) 0.47290(15) 0.6166(2) 0.0226(6) Uani 1 1 d . . . . .
C20 C 0.22264(17) 0.46658(13) 0.6361(2) 0.0200(6) Uani 1 1 d . . . . .
H20 H 0.246542 0.424498 0.622255 0.024 Uiso 1 1 calc R U . . .
C21 C 0.26002(15) 0.51249(14) 0.6894(2) 0.0194(5) Uani 1 1 d . . . . .
H21 H 0.309228 0.502179 0.712134 0.023 Uiso 1 1 calc R U . . .
C22 C 0.22423(16) 0.56754(13) 0.7261(2) 0.0194(5) Uani 1 1 d . . . . .
C23 C 0.14982(16) 0.57488(13) 0.7103(2) 0.0191(5) Uani 1 1 d . . . . .
H23 H 0.121743 0.608226 0.747562 0.023 Uiso 1 1 calc R U . . .
C24 C 0.11289(16) 0.52721(14) 0.6575(2) 0.0198(5) Uani 1 1 d . . . . .
H24 H 0.059136 0.528428 0.658045 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1121(2) 0.4232(2) 0.5554(3) 0.0388(9) Uani 1 1 d . . . . .
H25 H 0.145779 0.386089 0.547209 0.047 Uiso 1 1 calc R U . . .
C26 C 0.0423(3) 0.3981(2) 0.5996(3) 0.0548(14) Uani 1 1 d . . . . .
H26A H 0.008979 0.433822 0.611550 0.082 Uiso 1 1 calc R U . . .
H26B H 0.051539 0.376489 0.661395 0.082 Uiso 1 1 calc R U . . .
H26C H 0.020930 0.367587 0.554494 0.082 Uiso 1 1 calc R U . . .
C27 C 0.1017(2) 0.4526(3) 0.4534(3) 0.0527(13) Uani 1 1 d . . . . .
H27A H 0.068480 0.488945 0.459042 0.079 Uiso 1 1 calc R U . . .
H27B H 0.081696 0.420111 0.410256 0.079 Uiso 1 1 calc R U . . .
H27C H 0.148155 0.467250 0.426127 0.079 Uiso 1 1 calc R U . . .
C28 C 0.2638(2) 0.61571(17) 0.7852(3) 0.0345(8) Uani 1 1 d . . . . .
H28A H 0.290963 0.593491 0.835097 0.052 Uiso 1 1 calc R U . . .
H28B H 0.229293 0.645174 0.816819 0.052 Uiso 1 1 calc R U . . .
H28C H 0.297094 0.639939 0.742321 0.052 Uiso 1 1 calc R U . . .
C52 C 0.49561(14) 0.50924(14) 0.35503(19) 0.0162(5) Uani 1 1 d . . . . .
H52 H 0.495831 0.466768 0.330089 0.019 Uiso 1 1 calc R U . . .
C53 C 0.55339(14) 0.52993(15) 0.4088(2) 0.0194(5) Uani 1 1 d . . . . .
H53 H 0.592693 0.502058 0.419720 0.023 Uiso 1 1 calc R U . . .
C54 C 0.55304(17) 0.59115(16) 0.4460(2) 0.0254(6) Uani 1 1 d . . . . .
H54 H 0.592309 0.606001 0.482357 0.030 Uiso 1 1 calc R U . . .
C55 C 0.49496(18) 0.63106(16) 0.4300(3) 0.0260(6) Uani 1 1 d . . . . .
H55 H 0.493657 0.673451 0.455194 0.031 Uiso 1 1 calc R U . . .
C56 C 0.43887(15) 0.60756(13) 0.3762(2) 0.0166(5) Uani 1 1 d . . . . .
C57 C 0.37364(16) 0.64280(13) 0.3589(2) 0.0187(5) Uani 1 1 d . . . . .
H57 H 0.367282 0.685627 0.381044 0.022 Uiso 1 1 calc R U . . .
C59 C 0.25892(15) 0.64477(13) 0.2905(2) 0.0162(5) Uani 1 1 d . . . . .
C60 C 0.25253(16) 0.70836(13) 0.2516(2) 0.0184(5) Uani 1 1 d . . . . .
H60 H 0.292598 0.739411 0.238265 0.022 Uiso 1 1 calc R U . . .
C61 C 0.17798(18) 0.71880(15) 0.2362(2) 0.0220(6) Uani 1 1 d . . . . .
H61 H 0.156354 0.759184 0.211074 0.026 Uiso 1 1 calc R U . . .
C62 C 0.13932(17) 0.66286(14) 0.2654(2) 0.0217(6) Uani 1 1 d . . . . .
H62 H 0.085994 0.657236 0.263553 0.026 Uiso 1 1 calc R U . . .
C63 C 0.18900(16) 0.61638(14) 0.2985(2) 0.0203(5) Uani 1 1 d . . . . .
H63 H 0.177218 0.572346 0.322915 0.024 Uiso 1 1 calc R U . . .
C64 C 0.2293(3) 0.6904(3) 0.5191(2) 0.0481(12) Uani 1 1 d . U . . .
H64 H 0.269238 0.662388 0.541148 0.058 Uiso 1 1 calc R U . . .
C65 C 0.2360(2) 0.7551(2) 0.4851(3) 0.0420(10) Uani 1 1 d . U . . .
H65 H 0.281536 0.780432 0.478889 0.050 Uiso 1 1 calc R U . . .
C66 C 0.1667(2) 0.77666(18) 0.4625(3) 0.0340(8) Uani 1 1 d . . . . .
H66 H 0.154808 0.819964 0.436340 0.041 Uiso 1 1 calc R U . . .
C67 C 0.1172(2) 0.72705(17) 0.4819(2) 0.0295(7) Uani 1 1 d . . . . .
H67 H 0.064210 0.729040 0.471728 0.035 Uiso 1 1 calc R U . . .
C68 C 0.1552(3) 0.6735(2) 0.5163(3) 0.0401(9) Uani 1 1 d . U . . .
H68 H 0.133861 0.631171 0.535692 0.048 Uiso 1 1 calc R U . . .
C69 C 0.38804(17) 0.53252(17) 0.1084(2) 0.0227(6) Uani 1 1 d . . . . .
C70 C 0.41031(15) 0.47298(15) 0.1480(2) 0.0203(6) Uani 1 1 d . . . . .
H70 H 0.462855 0.466265 0.157383 0.024 Uiso 1 1 calc R U . . .
C71 C 0.36172(16) 0.42799(15) 0.1898(2) 0.0208(6) Uani 1 1 d . . . . .
H71 H 0.380662 0.390794 0.227067 0.025 Uiso 1 1 calc R U . . .
C72 C 0.28629(16) 0.44178(15) 0.1949(2) 0.0216(6) Uani 1 1 d . . . . .
C73 C 0.26301(16) 0.50123(16) 0.1584(2) 0.0225(6) Uani 1 1 d . . . . .
H73 H 0.212750 0.515719 0.174385 0.027 Uiso 1 1 calc R U . . .
C74 C 0.31282(17) 0.54564(17) 0.1181(2) 0.0230(6) Uani 1 1 d . . . . .
H74 H 0.296011 0.590339 0.105796 0.028 Uiso 1 1 calc R U . . .
C77 C 0.5157(2) 0.5763(2) 0.0969(4) 0.0466(11) Uani 1 1 d . U . . .
H77A H 0.515387 0.588516 0.165884 0.070 Uiso 1 1 calc R U . A 1
H77B H 0.546838 0.605583 0.058974 0.070 Uiso 1 1 calc R U . A 1
H77C H 0.533909 0.532393 0.089595 0.070 Uiso 1 1 calc R U . A 1
C75 C 0.4406(2) 0.5797(2) 0.0603(2) 0.0349(8) Uani 0.489(16) 1 d D U P B 1
H75 H 0.441132 0.574532 -0.012220 0.042 Uiso 0.489(16) 1 calc R U P B 1
C76 C 0.4228(5) 0.6546(3) 0.0904(7) 0.033(2) Uani 0.489(16) 1 d D U P B 1
H76A H 0.430277 0.660729 0.160167 0.049 Uiso 0.489(16) 1 calc R U P B 1
H76B H 0.372643 0.664442 0.076201 0.049 Uiso 0.489(16) 1 calc R U P B 1
H76C H 0.454776 0.683284 0.052569 0.049 Uiso 0.489(16) 1 calc R U P B 1
C75B C 0.4406(2) 0.5797(2) 0.0603(2) 0.0349(8) Uani 0.511(16) 1 d D U P B 2
H75B H 0.447866 0.559184 -0.005164 0.042 Uiso 0.511(16) 1 calc R U P B 2
C76B C 0.4057(6) 0.6388(5) 0.0326(8) 0.051(3) Uani 0.511(16) 1 d D U P B 2
H76D H 0.393315 0.663787 0.091286 0.076 Uiso 0.511(16) 1 calc R U P B 2
H76E H 0.361745 0.628767 -0.001923 0.076 Uiso 0.511(16) 1 calc R U P B 2
H76F H 0.438331 0.663630 -0.010216 0.076 Uiso 0.511(16) 1 calc R U P B 2
C78 C 0.2340(2) 0.39583(18) 0.2404(3) 0.0325(8) Uani 1 1 d . . . . .
H78A H 0.258004 0.370312 0.289752 0.049 Uiso 1 1 calc R U . . .
H78B H 0.215651 0.367360 0.190104 0.049 Uiso 1 1 calc R U . . .
H78C H 0.193907 0.419552 0.271340 0.049 Uiso 1 1 calc R U . . .
P1 P 0.53529(13) 0.31097(14) 0.2593(4) 0.0244(6) Uani 0.538(10) 1 d D . P C 1
F1 F 0.5474(6) 0.3837(5) 0.2280(8) 0.039(2) Uani 0.538(10) 1 d D U P C 1
F2 F 0.5220(3) 0.2384(2) 0.2903(6) 0.0531(19) Uani 0.538(10) 1 d D U P C 1
F3 F 0.5918(4) 0.3196(5) 0.3432(6) 0.0460(19) Uani 0.538(10) 1 d D U P C 1
F4 F 0.4788(2) 0.3033(3) 0.1746(5) 0.0420(15) Uani 0.538(10) 1 d D U P C 1
F5 F 0.5988(3) 0.2899(3) 0.1844(5) 0.0317(13) Uani 0.538(10) 1 d D U P C 1
F6 F 0.4714(4) 0.3340(5) 0.3329(6) 0.0451(19) Uani 0.538(10) 1 d D U P C 1
P1B P 0.53610(15) 0.31910(14) 0.2218(4) 0.0204(6) Uani 0.462(10) 1 d D . P C 2
F1B F 0.5577(6) 0.3935(5) 0.2150(8) 0.0263(17) Uani 0.462(10) 1 d D U P C 2
F2B F 0.5148(3) 0.2445(2) 0.2268(6) 0.0389(16) Uani 0.462(10) 1 d D U P C 2
F3B F 0.5898(4) 0.3087(4) 0.3103(6) 0.0308(15) Uani 0.462(10) 1 d D U P C 2
F4B F 0.4820(3) 0.3295(3) 0.1344(5) 0.0329(14) Uani 0.462(10) 1 d D U P C 2
F5B F 0.6004(3) 0.3024(3) 0.1447(5) 0.0293(14) Uani 0.462(10) 1 d D U P C 2
F6B F 0.4725(5) 0.3365(5) 0.2993(5) 0.0373(18) Uani 0.462(10) 1 d D U P C 2
P2 P 0.03447(5) 0.31250(4) 0.23057(8) 0.02775(18) Uani 1 1 d D . . . .
F7 F 0.09988(12) 0.30127(11) 0.3029(2) 0.0462(7) Uani 1 1 d D . . . .
F8 F -0.03115(13) 0.32514(12) 0.15981(18) 0.0404(5) Uani 1 1 d D . . . .
F9 F 0.0572(3) 0.38595(19) 0.2313(6) 0.057(2) Uani 0.563(8) 1 d D U P D 1
F10 F 0.0140(4) 0.2406(3) 0.2439(8) 0.081(3) Uani 0.563(8) 1 d D U P D 1
F11 F -0.0175(3) 0.3288(5) 0.3255(4) 0.079(3) Uani 0.563(8) 1 d D U P D 1
F12 F 0.0891(3) 0.2983(4) 0.1471(4) 0.066(2) Uani 0.563(8) 1 d D U P D 1
F9B F 0.0752(4) 0.3651(4) 0.1618(8) 0.074(3) Uani 0.437(8) 1 d D U P D 2
F10B F -0.0099(5) 0.2595(5) 0.2821(8) 0.081(4) Uani 0.437(8) 1 d D U P D 2
F11B F 0.0038(4) 0.3658(4) 0.2946(7) 0.072(3) Uani 0.437(8) 1 d D U P D 2
F12B F 0.0620(6) 0.2604(5) 0.1525(7) 0.090(3) Uani 0.437(8) 1 d D U P D 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 N8 2.066(2) . ?
Ru1 N1 2.080(2) . ?
Ru1 C24 2.163(3) . ?
Ru1 C20 2.177(3) . ?
Ru1 C21 2.209(3) . ?
Ru1 C19 2.215(3) . ?
Ru1 C23 2.216(3) . ?
Ru1 C22 2.247(3) . ?
Ru1 Cl1 2.3870(7) . ?
N1 C2 1.340(4) . ?
N1 C6 1.371(3) . ?
N8 C7 1.290(3) . ?
N8 C9 1.422(3) . ?
Ru2 N58 2.072(2) . ?
Ru2 N51 2.082(2) . ?
Ru2 C74 2.170(3) . ?
Ru2 C70 2.176(3) . ?
Ru2 C71 2.210(3) . ?
Ru2 C73 2.213(3) . ?
Ru2 C69 2.232(3) . ?
Ru2 C72 2.249(3) . ?
Ru2 Cl2 2.3919(7) . ?
N51 C52 1.341(3) . ?
N51 C56 1.361(4) . ?
N58 C57 1.288(4) . ?
N58 C59 1.424(3) . ?
Fe1 C9 2.020(3) . ?
Fe1 C18 2.032(3) . ?
Fe1 C17 2.037(3) . ?
Fe1 C16 2.040(3) . ?
Fe1 C13 2.043(3) . ?
Fe1 C10 2.044(3) . ?
Fe1 C15 2.045(4) . ?
Fe1 C11 2.047(3) . ?
Fe1 C14 2.048(3) . ?
Fe1 C12 2.049(3) . ?
Fe2 C59 2.025(3) . ?
Fe2 C64 2.036(4) . ?
Fe2 C65 2.041(4) . ?
Fe2 C62 2.041(3) . ?
Fe2 C63 2.042(3) . ?
Fe2 C68 2.042(3) . ?
Fe2 C66 2.048(3) . ?
Fe2 C60 2.054(3) . ?
Fe2 C61 2.056(3) . ?
Fe2 C67 2.056(3) . ?
C2 C3 1.388(4) . ?
C3 C4 1.385(5) . ?
C4 C5 1.390(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.445(4) . ?
C9 C13 1.433(4) . ?
C9 C10 1.433(4) . ?
C10 C11 1.417(4) . ?
C11 C12 1.429(4) . ?
C12 C13 1.424(4) . ?
C14 C15 1.404(6) . ?
C14 C18 1.427(5) . ?
C15 C16 1.424(6) . ?
C16 C17 1.410(5) . ?
C17 C18 1.410(5) . ?
C19 C20 1.417(5) . ?
C19 C24 1.420(4) . ?
C19 C25 1.509(5) . ?
C20 C21 1.403(4) . ?
C21 C22 1.412(4) . ?
C22 C23 1.416(4) . ?
C22 C28 1.500(5) . ?
C23 C24 1.421(4) . ?
C25 C26 1.510(7) . ?
C25 C27 1.545(6) . ?
C52 C53 1.392(4) . ?
C53 C54 1.375(5) . ?
C54 C55 1.387(5) . ?
C55 C56 1.386(4) . ?
C56 C57 1.445(4) . ?
C59 C63 1.430(4) . ?
C59 C60 1.437(4) . ?
C60 C61 1.426(4) . ?
C61 C62 1.422(4) . ?
C62 C63 1.424(4) . ?
C64 C68 1.424(7) . ?
C64 C65 1.432(7) . ?
C65 C66 1.409(6) . ?
C66 C67 1.406(5) . ?
C67 C68 1.413(5) . ?
C69 C70 1.423(5) . ?
C69 C74 1.428(4) . ?
C69 C75B 1.522(5) . ?
C69 C75 1.522(5) . ?
C70 C71 1.412(4) . ?
C71 C72 1.432(4) . ?
C72 C73 1.411(5) . ?
C72 C78 1.489(5) . ?
C73 C74 1.411(5) . ?
C77 C75B 1.502(6) . ?
C77 C75 1.502(6) . ?
C75 C76 1.648(8) . ?
C75B C76B 1.449(10) . ?
P1 F2 1.590(5) . ?
P1 F1 1.593(9) . ?
P1 F3 1.593(6) . ?
P1 F4 1.600(5) . ?
P1 F5 1.601(6) . ?
P1 F6 1.607(7) . ?
P1B F4B 1.605(6) . ?
P1B F6B 1.606(7) . ?
P1B F1B 1.606(10) . ?
P1B F2B 1.608(5) . ?
P1B F5B 1.609(6) . ?
P1B F3B 1.612(7) . ?
P2 F11B 1.518(6) . ?
P2 F12 1.535(5) . ?
P2 F10B 1.538(7) . ?
P2 F10 1.557(5) . ?
P2 F9 1.590(4) . ?
P2 F12B 1.599(7) . ?
P2 F8 1.606(2) . ?
P2 F7 1.611(3) . ?
P2 F9B 1.618(6) . ?
P2 F11 1.631(5) . ?

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
N8 Ru1 N1 76.67(9) . . ?
N8 Ru1 C24 131.68(10) . . ?
N1 Ru1 C24 91.28(10) . . ?
N8 Ru1 C20 92.08(10) . . ?
N1 Ru1 C20 139.73(11) . . ?
C24 Ru1 C20 67.50(11) . . ?
N8 Ru1 C21 110.56(10) . . ?
N1 Ru1 C21 170.85(10) . . ?
C24 Ru1 C21 79.72(11) . . ?
C20 Ru1 C21 37.30(12) . . ?
N8 Ru1 C19 100.44(10) . . ?
N1 Ru1 C19 105.80(11) . . ?
C24 Ru1 C19 37.83(11) . . ?
C20 Ru1 C19 37.64(12) . . ?
C21 Ru1 C19 67.93(12) . . ?
N8 Ru1 C23 168.70(10) . . ?
N1 Ru1 C23 104.93(10) . . ?
C24 Ru1 C23 37.85(11) . . ?
C20 Ru1 C23 79.48(10) . . ?
C21 Ru1 C23 66.85(11) . . ?
C19 Ru1 C23 68.29(11) . . ?
N8 Ru1 C22 145.00(10) . . ?
N1 Ru1 C22 137.32(10) . . ?
C24 Ru1 C22 67.49(11) . . ?
C20 Ru1 C22 66.98(11) . . ?
C21 Ru1 C22 36.94(11) . . ?
C19 Ru1 C22 80.25(11) . . ?
C23 Ru1 C22 36.98(10) . . ?
N8 Ru1 Cl1 85.04(6) . . ?
N1 Ru1 Cl1 86.23(7) . . ?
C24 Ru1 Cl1 141.46(9) . . ?
C20 Ru1 Cl1 131.83(9) . . ?
C21 Ru1 Cl1 99.77(8) . . ?
C19 Ru1 Cl1 167.60(9) . . ?
C23 Ru1 Cl1 106.18(8) . . ?
C22 Ru1 Cl1 88.88(8) . . ?
C2 N1 C6 118.9(2) . . ?
C2 N1 Ru1 125.44(19) . . ?
C6 N1 Ru1 115.63(18) . . ?
C7 N8 C9 121.5(2) . . ?
C7 N8 Ru1 117.55(19) . . ?
C9 N8 Ru1 120.97(17) . . ?
N58 Ru2 N51 76.73(9) . . ?
N58 Ru2 C74 91.06(11) . . ?
N51 Ru2 C74 131.83(11) . . ?
N58 Ru2 C70 140.42(11) . . ?
N51 Ru2 C70 93.09(10) . . ?
C74 Ru2 C70 67.32(12) . . ?
N58 Ru2 C71 170.31(10) . . ?
N51 Ru2 C71 111.65(10) . . ?
C74 Ru2 C71 79.71(12) . . ?
C70 Ru2 C71 37.54(12) . . ?
N58 Ru2 C73 103.92(11) . . ?
N51 Ru2 C73 168.87(10) . . ?
C74 Ru2 C73 37.53(12) . . ?
C70 Ru2 C73 79.32(10) . . ?
C71 Ru2 C73 66.89(11) . . ?
N58 Ru2 C69 106.09(11) . . ?
N51 Ru2 C69 100.89(10) . . ?
C74 Ru2 C69 37.81(11) . . ?
C70 Ru2 C69 37.63(12) . . ?
C71 Ru2 C69 68.23(12) . . ?
C73 Ru2 C69 68.14(11) . . ?
N58 Ru2 C72 135.59(10) . . ?
N51 Ru2 C72 146.38(11) . . ?
C74 Ru2 C72 67.40(12) . . ?
C70 Ru2 C72 67.59(11) . . ?
C71 Ru2 C72 37.44(11) . . ?
C73 Ru2 C72 36.85(12) . . ?
C69 Ru2 C72 80.76(12) . . ?
N58 Ru2 Cl2 85.72(6) . . ?
N51 Ru2 Cl2 84.26(6) . . ?
C74 Ru2 Cl2 141.89(9) . . ?
C70 Ru2 Cl2 131.85(9) . . ?
C71 Ru2 Cl2 99.68(9) . . ?
C73 Ru2 Cl2 106.86(9) . . ?
C69 Ru2 Cl2 167.87(9) . . ?
C72 Ru2 Cl2 88.88(8) . . ?
C52 N51 C56 118.5(2) . . ?
C52 N51 Ru2 125.84(19) . . ?
C56 N51 Ru2 115.53(18) . . ?
C57 N58 C59 120.8(2) . . ?
C57 N58 Ru2 116.99(19) . . ?
C59 N58 Ru2 122.04(18) . . ?
C9 Fe1 C18 124.29(13) . . ?
C9 Fe1 C17 160.62(13) . . ?
C18 Fe1 C17 40.56(14) . . ?
C9 Fe1 C16 157.62(14) . . ?
C18 Fe1 C16 68.15(16) . . ?
C17 Fe1 C16 40.46(15) . . ?
C9 Fe1 C13 41.31(10) . . ?
C18 Fe1 C13 105.71(14) . . ?
C17 Fe1 C13 122.77(14) . . ?
C16 Fe1 C13 160.12(14) . . ?
C9 Fe1 C10 41.30(11) . . ?
C18 Fe1 C10 162.49(14) . . ?
C17 Fe1 C10 156.09(13) . . ?
C16 Fe1 C10 121.84(14) . . ?
C13 Fe1 C10 69.59(12) . . ?
C9 Fe1 C15 121.99(13) . . ?
C18 Fe1 C15 68.21(16) . . ?
C17 Fe1 C15 68.33(15) . . ?
C16 Fe1 C15 40.79(16) . . ?
C13 Fe1 C15 156.41(15) . . ?
C10 Fe1 C15 108.98(14) . . ?
C9 Fe1 C11 68.54(11) . . ?
C18 Fe1 C11 155.00(14) . . ?
C17 Fe1 C11 120.58(13) . . ?
C16 Fe1 C11 108.34(14) . . ?
C13 Fe1 C11 68.76(12) . . ?
C10 Fe1 C11 40.53(12) . . ?
C15 Fe1 C11 126.36(15) . . ?
C9 Fe1 C14 107.94(13) . . ?
C18 Fe1 C14 40.94(15) . . ?
C17 Fe1 C14 68.42(14) . . ?
C16 Fe1 C14 68.12(16) . . ?
C13 Fe1 C14 120.47(14) . . ?
C10 Fe1 C14 125.84(13) . . ?
C15 Fe1 C14 40.11(17) . . ?
C11 Fe1 C14 162.85(15) . . ?
C9 Fe1 C12 68.80(11) . . ?
C18 Fe1 C12 119.17(14) . . ?
C17 Fe1 C12 106.07(13) . . ?
C16 Fe1 C12 124.29(14) . . ?
C13 Fe1 C12 40.73(11) . . ?
C10 Fe1 C12 68.94(12) . . ?
C15 Fe1 C12 162.36(15) . . ?
C11 Fe1 C12 40.83(12) . . ?
C14 Fe1 C12 155.19(15) . . ?
C59 Fe2 C64 108.88(14) . . ?
C59 Fe2 C65 121.04(15) . . ?
C64 Fe2 C65 41.1(2) . . ?
C59 Fe2 C62 68.66(12) . . ?
C64 Fe2 C62 151.34(19) . . ?
C65 Fe2 C62 164.70(16) . . ?
C59 Fe2 C63 41.17(11) . . ?
C64 Fe2 C63 118.14(17) . . ?
C65 Fe2 C63 154.15(16) . . ?
C62 Fe2 C63 40.83(12) . . ?
C59 Fe2 C68 127.23(14) . . ?
C64 Fe2 C68 40.88(19) . . ?
C65 Fe2 C68 68.65(18) . . ?
C62 Fe2 C68 116.38(17) . . ?
C63 Fe2 C68 105.79(15) . . ?
C59 Fe2 C66 155.05(14) . . ?
C64 Fe2 C66 68.30(17) . . ?
C65 Fe2 C66 40.31(17) . . ?
C62 Fe2 C66 126.17(15) . . ?
C63 Fe2 C66 162.86(15) . . ?
C68 Fe2 C66 67.91(16) . . ?
C59 Fe2 C60 41.24(11) . . ?
C64 Fe2 C60 129.34(16) . . ?
C65 Fe2 C60 109.84(15) . . ?
C62 Fe2 C60 68.75(13) . . ?
C63 Fe2 C60 69.47(12) . . ?
C68 Fe2 C60 166.64(15) . . ?
C66 Fe2 C60 120.16(14) . . ?
C59 Fe2 C61 68.53(12) . . ?
C64 Fe2 C61 167.25(19) . . ?
C65 Fe2 C61 128.54(17) . . ?
C62 Fe2 C61 40.60(13) . . ?
C63 Fe2 C61 68.75(12) . . ?
C68 Fe2 C61 150.66(17) . . ?
C66 Fe2 C61 108.44(15) . . ?
C60 Fe2 C61 40.62(12) . . ?
C59 Fe2 C67 163.98(13) . . ?
C64 Fe2 C67 68.21(16) . . ?
C65 Fe2 C67 67.90(16) . . ?
C62 Fe2 C67 105.91(14) . . ?
C63 Fe2 C67 125.06(14) . . ?
C68 Fe2 C67 40.35(15) . . ?
C66 Fe2 C67 40.05(15) . . ?
C60 Fe2 C67 152.50(13) . . ?
C61 Fe2 C67 117.83(14) . . ?
N1 C2 C3 122.2(3) . . ?
C4 C3 C2 119.1(3) . . ?
C3 C4 C5 119.2(3) . . ?
C6 C5 C4 119.2(3) . . ?
N1 C6 C5 121.3(3) . . ?
N1 C6 C7 113.4(2) . . ?
C5 C6 C7 125.3(3) . . ?
N8 C7 C6 116.7(2) . . ?
N8 C9 C13 124.5(2) . . ?
N8 C9 C10 126.5(2) . . ?
C13 C9 C10 108.9(2) . . ?
N8 C9 Fe1 128.41(19) . . ?
C13 C9 Fe1 70.22(15) . . ?
C10 C9 Fe1 70.26(15) . . ?
C11 C10 C9 106.9(3) . . ?
C11 C10 Fe1 69.83(17) . . ?
C9 C10 Fe1 68.43(15) . . ?
C10 C11 C12 109.0(2) . . ?
C10 C11 Fe1 69.63(17) . . ?
C12 C11 Fe1 69.68(16) . . ?
C13 C12 C11 108.1(3) . . ?
C13 C12 Fe1 69.41(16) . . ?
C11 C12 Fe1 69.49(17) . . ?
C12 C13 C9 107.1(2) . . ?
C12 C13 Fe1 69.86(16) . . ?
C9 C13 Fe1 68.46(15) . . ?
C15 C14 C18 107.7(3) . . ?
C15 C14 Fe1 69.8(2) . . ?
C18 C14 Fe1 68.92(19) . . ?
C14 C15 C16 108.1(3) . . ?
C14 C15 Fe1 70.1(2) . . ?
C16 C15 Fe1 69.4(2) . . ?
C17 C16 C15 108.0(3) . . ?
C17 C16 Fe1 69.63(19) . . ?
C15 C16 Fe1 69.80(19) . . ?
C16 C17 C18 108.0(3) . . ?
C16 C17 Fe1 69.91(18) . . ?
C18 C17 Fe1 69.55(19) . . ?
C17 C18 C14 108.1(3) . . ?
C17 C18 Fe1 69.89(18) . . ?
C14 C18 Fe1 70.14(19) . . ?
C20 C19 C24 116.4(3) . . ?
C20 C19 C25 119.9(3) . . ?
C24 C19 C25 123.7(3) . . ?
C20 C19 Ru1 69.73(16) . . ?
C24 C19 Ru1 69.12(16) . . ?
C25 C19 Ru1 131.7(2) . . ?
C21 C20 C19 122.4(3) . . ?
C21 C20 Ru1 72.59(16) . . ?
C19 C20 Ru1 72.63(17) . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 Ru1 70.12(16) . . ?
C22 C21 Ru1 73.02(16) . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 C28 120.2(3) . . ?
C23 C22 C28 120.6(3) . . ?
C21 C22 Ru1 70.04(15) . . ?
C23 C22 Ru1 70.30(16) . . ?
C28 C22 Ru1 129.3(2) . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 Ru1 72.72(16) . . ?
C24 C23 Ru1 69.07(15) . . ?
C19 C24 C23 122.2(3) . . ?
C19 C24 Ru1 73.04(16) . . ?
C23 C24 Ru1 73.08(16) . . ?
C19 C25 C26 114.4(3) . . ?
C19 C25 C27 107.6(3) . . ?
C26 C25 C27 111.6(4) . . ?
N51 C52 C53 121.9(3) . . ?
C54 C53 C52 119.3(3) . . ?
C53 C54 C55 119.6(3) . . ?
C56 C55 C54 118.4(3) . . ?
N51 C56 C55 122.3(3) . . ?
N51 C56 C57 113.7(2) . . ?
C55 C56 C57 123.9(3) . . ?
N58 C57 C56 116.9(3) . . ?
N58 C59 C63 125.2(2) . . ?
N58 C59 C60 125.7(3) . . ?
C63 C59 C60 109.0(2) . . ?
N58 C59 Fe2 128.3(2) . . ?
C63 C59 Fe2 70.04(16) . . ?
C60 C59 Fe2 70.43(16) . . ?
C61 C60 C59 106.8(3) . . ?
C61 C60 Fe2 69.78(17) . . ?
C59 C60 Fe2 68.33(16) . . ?
C62 C61 C60 108.5(3) . . ?
C62 C61 Fe2 69.15(17) . . ?
C60 C61 Fe2 69.61(17) . . ?
C61 C62 C63 108.8(3) . . ?
C61 C62 Fe2 70.25(18) . . ?
C63 C62 Fe2 69.61(17) . . ?
C62 C63 C59 106.9(3) . . ?
C62 C63 Fe2 69.56(17) . . ?
C59 C63 Fe2 68.79(16) . . ?
C68 C64 C65 107.4(4) . . ?
C68 C64 Fe2 69.8(2) . . ?
C65 C64 Fe2 69.6(2) . . ?
C66 C65 C64 107.6(4) . . ?
C66 C65 Fe2 70.1(2) . . ?
C64 C65 Fe2 69.3(2) . . ?
C67 C66 C65 108.8(4) . . ?
C67 C66 Fe2 70.27(19) . . ?
C65 C66 Fe2 69.6(2) . . ?
C66 C67 C68 108.3(4) . . ?
C66 C67 Fe2 69.68(19) . . ?
C68 C67 Fe2 69.3(2) . . ?
C67 C68 C64 107.9(4) . . ?
C67 C68 Fe2 70.35(19) . . ?
C64 C68 Fe2 69.3(2) . . ?
C70 C69 C74 115.4(3) . . ?
C70 C69 C75B 122.7(3) . . ?
C74 C69 C75B 121.9(3) . . ?
C70 C69 C75 122.7(3) . . ?
C74 C69 C75 121.9(3) . . ?
C70 C69 Ru2 69.06(16) . . ?
C74 C69 Ru2 68.75(17) . . ?
C75B C69 Ru2 131.6(2) . . ?
C75 C69 Ru2 131.6(2) . . ?
C71 C70 C69 123.0(3) . . ?
C71 C70 Ru2 72.54(16) . . ?
C69 C70 Ru2 73.31(17) . . ?
C70 C71 C72 120.0(3) . . ?
C70 C71 Ru2 69.91(16) . . ?
C72 C71 Ru2 72.75(16) . . ?
C73 C72 C71 118.1(3) . . ?
C73 C72 C78 120.7(3) . . ?
C71 C72 C78 121.1(3) . . ?
C73 C72 Ru2 70.19(16) . . ?
C71 C72 Ru2 69.81(16) . . ?
C78 C72 Ru2 129.9(2) . . ?
C74 C73 C72 120.8(3) . . ?
C74 C73 Ru2 69.58(16) . . ?
C72 C73 Ru2 72.95(16) . . ?
C73 C74 C69 122.6(3) . . ?
C73 C74 Ru2 72.89(17) . . ?
C69 C74 Ru2 73.44(17) . . ?
C77 C75 C69 114.5(3) . . ?
C77 C75 C76 98.3(5) . . ?
C69 C75 C76 112.6(4) . . ?
C76B C75B C77 123.9(6) . . ?
C76B C75B C69 112.2(5) . . ?
C77 C75B C69 114.5(3) . . ?
F2 P1 F1 179.2(5) . . ?
F2 P1 F3 90.9(4) . . ?
F1 P1 F3 89.7(4) . . ?
F2 P1 F4 89.9(3) . . ?
F1 P1 F4 89.4(4) . . ?
F3 P1 F4 179.2(5) . . ?
F2 P1 F5 90.9(3) . . ?
F1 P1 F5 89.6(4) . . ?
F3 P1 F5 90.2(4) . . ?
F4 P1 F5 89.7(3) . . ?
F2 P1 F6 90.7(4) . . ?
F1 P1 F6 88.8(4) . . ?
F3 P1 F6 90.2(4) . . ?
F4 P1 F6 89.8(3) . . ?
F5 P1 F6 178.3(4) . . ?
F4B P1B F6B 89.8(4) . . ?
F4B P1B F1B 89.4(4) . . ?
F6B P1B F1B 89.9(5) . . ?
F4B P1B F2B 90.1(3) . . ?
F6B P1B F2B 90.9(4) . . ?
F1B P1B F2B 179.1(5) . . ?
F4B P1B F5B 90.6(3) . . ?
F6B P1B F5B 179.3(6) . . ?
F1B P1B F5B 89.5(4) . . ?
F2B P1B F5B 89.7(3) . . ?
F4B P1B F3B 179.4(4) . . ?
F6B P1B F3B 89.6(4) . . ?
F1B P1B F3B 90.7(4) . . ?
F2B P1B F3B 89.8(4) . . ?
F5B P1B F3B 90.0(4) . . ?
F11B P2 F10B 94.4(5) . . ?
F12 P2 F10 93.1(4) . . ?
F12 P2 F9 91.3(4) . . ?
F10 P2 F9 172.8(4) . . ?
F11B P2 F12B 173.1(5) . . ?
F10B P2 F12B 88.5(5) . . ?
F11B P2 F8 87.1(3) . . ?
F12 P2 F8 94.5(2) . . ?
F10B P2 F8 89.4(4) . . ?
F10 P2 F8 92.4(3) . . ?
F9 P2 F8 93.02(19) . . ?
F12B P2 F8 86.6(3) . . ?
F11B P2 F7 91.6(3) . . ?
F12 P2 F7 86.3(2) . . ?
F10B P2 F7 91.0(4) . . ?
F10 P2 F7 88.5(3) . . ?
F9 P2 F7 86.01(18) . . ?
F12B P2 F7 94.6(3) . . ?
F8 P2 F7 178.72(14) . . ?
F11B P2 F9B 90.0(5) . . ?
F10B P2 F9B 171.5(5) . . ?
F12B P2 F9B 86.4(5) . . ?
F8 P2 F9B 83.5(3) . . ?
F7 P2 F9B 96.2(3) . . ?
F12 P2 F11 174.9(3) . . ?
F10 P2 F11 88.4(4) . . ?
F9 P2 F11 86.8(4) . . ?
F8 P2 F11 90.3(2) . . ?
F7 P2 F11 88.8(2) . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.109


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone - pentane'
####################################################################### 
# 
# 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_cgh0308
_database_code_depnum_ccdc_archive 'CCDC 2192092'
loop_
_audit_author_name
_audit_author_address
'Christopher Hamaker'
;Illinois State University
United States of America
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'Webb/SM-105  [(cymene)RuCl(NN)][PF6].acetone'
_chemical_formula_moiety         'C22 H24 Cl N2 Ru, F6 P, C3 H6 O'
_chemical_formula_sum            'C25 H30 Cl F6 N2 O P Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         656.00

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1814(8)
_cell_length_b                   12.3291(11)
_cell_length_c                   12.6542(12)
_cell_angle_alpha                76.919(5)
_cell_angle_beta                 73.108(5)
_cell_angle_gamma                87.998(5)
_cell_volume                     1334.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.4573
_cell_measurement_theta_max      28.4043
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.045
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664

_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_power             2.25
_diffrn_source_current           45.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            43026
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             6226
_reflns_number_gt                5729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0482
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         6226
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+0.9887P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.47437(2) 0.69106(2) 0.26032(2) 0.00985(4) Uani d . . . 1 . .
Cl Cl1 0.40669(4) 0.49586(3) 0.31585(3) 0.01516(7) Uani d . . . 1 . .
N N2 0.24848(14) 0.71720(10) 0.25660(10) 0.0119(2) Uani d . . . 1 . .
N N1 0.48224(14) 0.67970(10) 0.09684(10) 0.0126(2) Uani d . . . 1 . .
C C5 0.35084(17) 0.70210(12) 0.06824(13) 0.0135(3) Uani d . . . 1 . .
C C8 0.09880(17) 0.65048(13) 0.45285(13) 0.0161(3) Uani d . . . 1 . .
H H8 0.172303 0.598316 0.462253 0.019000 Uiso calc U . R 1 . .
C C7 0.11908(16) 0.72762(12) 0.35046(13) 0.0136(3) Uani d . . . 1 . .
C C4 0.33686(18) 0.69844(13) -0.03672(13) 0.0165(3) Uani d . . . 1 . .
H H4 0.246251 0.716827 -0.054327 0.020000 Uiso calc U . R 1 . .
C C12 0.01398(17) 0.80972(13) 0.33685(14) 0.0173(3) Uani d . . . 1 . .
H H12 0.030032 0.861965 0.268506 0.021000 Uiso calc U . R 1 . .
C C1 0.60163(18) 0.64925(13) 0.02034(13) 0.0164(3) Uani d . . . 1 . .
H H1 0.692014 0.632870 0.038918 0.020000 Uiso calc U . R 1 . .
C C2 0.59431(19) 0.64143(13) -0.08604(13) 0.0183(3) Uani d . . . 1 . .
H H2 0.678523 0.619341 -0.137169 0.022000 Uiso calc U . R 1 . .
C C3 0.46105(19) 0.66670(13) -0.11536(13) 0.0183(3) Uani d . . . 1 . .
H H3 0.454798 0.662510 -0.186383 0.022000 Uiso calc U . R 1 . .
C C10 -0.13986(18) 0.73308(14) 0.52759(14) 0.0203(3) Uani d . . . 1 . .
H H10 -0.228227 0.733685 0.586512 0.024000 Uiso calc U . R 1 . .
C C11 -0.11530(18) 0.81280(14) 0.42655(15) 0.0203(3) Uani d . . . 1 . .
H H11 -0.185340 0.868207 0.418949 0.024000 Uiso calc U . R 1 . .
C C6 0.22369(17) 0.72161(12) 0.16059(13) 0.0142(3) Uani d . . . 1 . .
H H6 0.127846 0.736744 0.150917 0.017000 Uiso calc U . R 1 . .
C C9 -0.03300(18) 0.65238(14) 0.54106(14) 0.0193(3) Uani d . . . 1 . .
H H9 -0.049649 0.599623 0.609111 0.023000 Uiso calc U . R 1 . .
C C20 0.41821(18) 0.96308(13) 0.27124(13) 0.0162(3) Uani d . . . 1 . .
H H20 0.311063 0.943561 0.312679 0.019000 Uiso calc U . R 1 . .
C C13 0.76491(18) 0.55560(14) 0.34418(14) 0.0194(3) Uani d . . . 1 . .
H H13A 0.820250 0.539861 0.272599 0.029000 Uiso calc U . R 1 . .
H H13B 0.695031 0.494571 0.387660 0.029000 Uiso calc U . R 1 . .
H H13C 0.834971 0.565589 0.384914 0.029000 Uiso calc U . R 1 . .
C C19 0.71745(16) 0.73645(13) 0.21911(13) 0.0146(3) Uani d . . . 1 . .
H H19 0.800007 0.722984 0.161034 0.018000 Uiso calc U . R 1 . .
C C18 0.63279(17) 0.83454(12) 0.19970(13) 0.0141(3) Uani d . . . 1 . .
H H18 0.659937 0.883316 0.128798 0.017000 Uiso calc U . R 1 . .
C C17 0.50869(17) 0.85858(12) 0.28636(13) 0.0134(3) Uani d . . . 1 . .
C C16 0.46849(17) 0.78002(13) 0.39395(13) 0.0143(3) Uani d . . . 1 . .
H H16 0.386806 0.793825 0.452450 0.017000 Uiso calc U . R 1 . .
C C15 0.55000(17) 0.68336(13) 0.41211(13) 0.0151(3) Uani d . . . 1 . .
H H15 0.520826 0.633262 0.482173 0.018000 Uiso calc U . R 1 . .
C C22 0.4282(2) 1.01504(14) 0.14744(14) 0.0221(3) Uani d . . . 1 . .
H H22A 0.368766 1.080656 0.143518 0.033000 Uiso calc U . R 1 . .
H H22B 0.532506 1.034695 0.105190 0.033000 Uiso calc U . R 1 . .
H H22C 0.389638 0.962370 0.115921 0.033000 Uiso calc U . R 1 . .
C C14 0.67812(17) 0.65994(13) 0.32446(13) 0.0146(3) Uani d . . . 1 . .
C C21 0.4745(2) 1.04632(14) 0.32574(16) 0.0263(4) Uani d . . . 1 . .
H H21A 0.418693 1.113451 0.317208 0.039000 Uiso calc U . R 1 . .
H H21B 0.459045 1.014221 0.404880 0.039000 Uiso calc U . R 1 . .
H H21C 0.581032 1.063285 0.289173 0.039000 Uiso calc U . R 1 . .
P P1 0.000000 1.000000 0.000000 0.01672(12) Uani d . P S 1 . .
F F3 -0.09735(12) 0.99458(9) 0.12894(9) 0.0300(2) Uani d . . . 1 . .
F F1 0.15195(12) 0.98155(12) 0.03800(10) 0.0423(3) Uani d . . . 1 . .
F F2 -0.02487(14) 0.86883(9) 0.02116(11) 0.0426(3) Uani d . . . 1 . .
P P2 1.000000 0.500000 0.000000 0.01652(12) Uani d . P S 1 . .
F F4 0.84068(10) 0.46864(8) 0.09682(8) 0.0221(2) Uani d . . . 1 . .
F F5 0.97750(11) 0.62909(8) 0.00377(9) 0.0276(2) Uani d . . . 1 . .
F F6 0.91341(11) 0.51576(9) -0.09542(9) 0.0287(2) Uani d . . . 1 . .
O O1 0.18813(15) 0.90194(11) 0.54924(11) 0.0299(3) Uani d . . . 1 . .
C C24 0.1070(2) 0.85742(14) 0.64209(14) 0.0215(3) Uani d . . . 1 . .
C C23 0.1598(3) 0.76361(18) 0.71846(18) 0.0390(5) Uani d . . . 1 . .
H H23A 0.264455 0.750066 0.683673 0.059000 Uiso calc U . R 1 . .
H H23B 0.098626 0.697692 0.731234 0.059000 Uiso calc U . R 1 . .
H H23C 0.150135 0.782821 0.789540 0.059000 Uiso calc U . R 1 . .
C C25 -0.0515(2) 0.89538(17) 0.68735(17) 0.0300(4) Uani d . . . 1 . .
H H25A -0.055254 0.930836 0.748229 0.045000 Uiso calc U . R 1 . .
H H25B -0.121399 0.832255 0.714846 0.045000 Uiso calc U . R 1 . .
H H25C -0.079082 0.947327 0.627912 0.045000 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N1 . 2.0852(13) ?
Ru1 N2 . 2.1002(13) ?
Ru1 C18 . 2.1795(14) ?
Ru1 C19 . 2.2011(14) ?
Ru1 C16 . 2.2017(15) ?
Ru1 C15 . 2.2065(15) ?
Ru1 C17 . 2.2107(15) ?
Ru1 C14 . 2.2354(15) ?
Ru1 Cl1 . 2.3995(4) ?
N2 C6 . 1.289(2) ?
N2 C7 . 1.4413(18) ?
N1 C1 . 1.3412(19) ?
N1 C5 . 1.3594(19) ?
C5 C4 . 1.382(2) ?
C5 C6 . 1.450(2) ?
C8 C7 . 1.390(2) ?
C8 C9 . 1.391(2) ?
C8 H8 . 0.930000 ?
C7 C12 . 1.391(2) ?
C4 C3 . 1.389(2) ?
C4 H4 . 0.930000 ?
C12 C11 . 1.390(2) ?
C12 H12 . 0.930000 ?
C1 C2 . 1.392(2) ?
C1 H1 . 0.930000 ?
C2 C3 . 1.384(2) ?
C2 H2 . 0.930000 ?
C3 H3 . 0.930000 ?
C10 C11 . 1.389(2) ?
C10 C9 . 1.391(2) ?
C10 H10 . 0.930000 ?
C11 H11 . 0.930000 ?
C6 H6 . 0.930000 ?
C9 H9 . 0.930000 ?
C20 C17 . 1.514(2) ?
C20 C22 . 1.529(2) ?
C20 C21 . 1.536(2) ?
C20 H20 . 0.980000 ?
C13 C14 . 1.500(2) ?
C13 H13A . 0.960000 ?
C13 H13B . 0.960000 ?
C13 H13C . 0.960000 ?
C19 C14 . 1.404(2) ?
C19 C18 . 1.428(2) ?
C19 H19 . 0.930000 ?
C18 C17 . 1.409(2) ?
C18 H18 . 0.930000 ?
C17 C16 . 1.437(2) ?
C16 C15 . 1.395(2) ?
C16 H16 . 0.930000 ?
C15 C14 . 1.435(2) ?
C15 H15 . 0.930000 ?
C22 H22A . 0.960000 ?
C22 H22B . 0.960000 ?
C22 H22C . 0.960000 ?
C21 H21A . 0.960000 ?
C21 H21B . 0.960000 ?
C21 H21C . 0.960000 ?
P1 F2 2_575 1.5917(11) ?
P1 F2 . 1.5917(11) ?
P1 F1 2_575 1.5960(11) ?
P1 F1 . 1.5961(11) ?
P1 F3 . 1.6041(10) ?
P1 F3 2_575 1.6041(10) ?
P2 F6 2_765 1.6027(10) ?
P2 F6 . 1.6027(10) ?
P2 F4 2_765 1.6043(9) ?
P2 F4 . 1.6043(9) ?
P2 F5 . 1.6073(10) ?
P2 F5 2_765 1.6074(10) ?
O1 C24 . 1.210(2) ?
C24 C23 . 1.494(3) ?
C24 C25 . 1.501(2) ?
C23 H23A . 0.960000 ?
C23 H23B . 0.960000 ?
C23 H23C . 0.960000 ?
C25 H25A . 0.960000 ?
C25 H25B . 0.960000 ?
C25 H25C . 0.960000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ru1 N2 . . 76.67(5) ?
N1 Ru1 C18 . . 93.19(5) ?
N2 Ru1 C18 . . 118.08(5) ?
N1 Ru1 C19 . . 95.57(5) ?
N2 Ru1 C19 . . 155.30(5) ?
C18 Ru1 C19 . . 38.04(6) ?
N1 Ru1 C16 . . 154.73(5) ?
N2 Ru1 C16 . . 97.47(5) ?
C18 Ru1 C16 . . 67.58(6) ?
C19 Ru1 C16 . . 79.47(6) ?
N1 Ru1 C15 . . 159.42(5) ?
N2 Ru1 C15 . . 123.72(5) ?
C18 Ru1 C15 . . 79.83(6) ?
C19 Ru1 C15 . . 67.02(6) ?
C16 Ru1 C15 . . 36.91(6) ?
N1 Ru1 C17 . . 117.16(5) ?
N2 Ru1 C17 . . 94.33(5) ?
C18 Ru1 C17 . . 37.44(5) ?
C19 Ru1 C17 . . 68.06(6) ?
C16 Ru1 C17 . . 38.00(5) ?
C15 Ru1 C17 . . 67.87(6) ?
N1 Ru1 C14 . . 121.77(5) ?
N2 Ru1 C14 . . 161.20(5) ?
C18 Ru1 C14 . . 67.90(6) ?
C19 Ru1 C14 . . 36.90(6) ?
C16 Ru1 C14 . . 67.49(6) ?
C15 Ru1 C14 . . 37.70(5) ?
C17 Ru1 C14 . . 80.69(6) ?
N1 Ru1 Cl1 . . 86.24(4) ?
N2 Ru1 Cl1 . . 86.48(3) ?
C18 Ru1 Cl1 . . 154.66(4) ?
C19 Ru1 Cl1 . . 116.75(4) ?
C16 Ru1 Cl1 . . 118.24(4) ?
C15 Ru1 Cl1 . . 91.90(4) ?
C17 Ru1 Cl1 . . 156.17(4) ?
C14 Ru1 Cl1 . . 90.91(4) ?
C6 N2 C7 . . 117.20(13) ?
C6 N2 Ru1 . . 116.00(10) ?
C7 N2 Ru1 . . 126.78(10) ?
C1 N1 C5 . . 117.97(13) ?
C1 N1 Ru1 . . 126.29(11) ?
C5 N1 Ru1 . . 115.70(10) ?
N1 C5 C4 . . 123.01(14) ?
N1 C5 C6 . . 113.86(13) ?
C4 C5 C6 . . 122.96(14) ?
C7 C8 C9 . . 119.08(15) ?
C7 C8 H8 . . 120.500000 ?
C9 C8 H8 . . 120.500000 ?
C8 C7 C12 . . 121.17(14) ?
C8 C7 N2 . . 118.21(13) ?
C12 C7 N2 . . 120.55(14) ?
C5 C4 C3 . . 118.58(15) ?
C5 C4 H4 . . 120.700000 ?
C3 C4 H4 . . 120.700000 ?
C11 C12 C7 . . 119.25(15) ?
C11 C12 H12 . . 120.400000 ?
C7 C12 H12 . . 120.400000 ?
N1 C1 C2 . . 121.97(15) ?
N1 C1 H1 . . 119.000000 ?
C2 C1 H1 . . 119.000000 ?
C3 C2 C1 . . 119.67(14) ?
C3 C2 H2 . . 120.200000 ?
C1 C2 H2 . . 120.200000 ?
C2 C3 C4 . . 118.76(14) ?
C2 C3 H3 . . 120.600000 ?
C4 C3 H3 . . 120.600000 ?
C11 C10 C9 . . 120.35(15) ?
C11 C10 H10 . . 119.800000 ?
C9 C10 H10 . . 119.800000 ?
C10 C11 C12 . . 119.98(15) ?
C10 C11 H11 . . 120.000000 ?
C12 C11 H11 . . 120.000000 ?
N2 C6 C5 . . 117.48(14) ?
N2 C6 H6 . . 121.300000 ?
C5 C6 H6 . . 121.300000 ?
C10 C9 C8 . . 120.08(15) ?
C10 C9 H9 . . 120.000000 ?
C8 C9 H9 . . 120.000000 ?
C17 C20 C22 . . 113.48(13) ?
C17 C20 C21 . . 107.92(13) ?
C22 C20 C21 . . 110.98(14) ?
C17 C20 H20 . . 108.100000 ?
C22 C20 H20 . . 108.100000 ?
C21 C20 H20 . . 108.100000 ?
C14 C13 H13A . . 109.500000 ?
C14 C13 H13B . . 109.500000 ?
H13A C13 H13B . . 109.500000 ?
C14 C13 H13C . . 109.500000 ?
H13A C13 H13C . . 109.500000 ?
H13B C13 H13C . . 109.500000 ?
C14 C19 C18 . . 121.09(14) ?
C14 C19 Ru1 . . 72.88(8) ?
C18 C19 Ru1 . . 70.17(8) ?
C14 C19 H19 . . 119.500000 ?
C18 C19 H19 . . 119.500000 ?
Ru1 C19 H19 . . 130.100000 ?
C17 C18 C19 . . 120.99(14) ?
C17 C18 Ru1 . . 72.48(8) ?
C19 C18 Ru1 . . 71.80(8) ?
C17 C18 H18 . . 119.500000 ?
C19 C18 H18 . . 119.500000 ?
Ru1 C18 H18 . . 128.500000 ?
C18 C17 C16 . . 117.79(14) ?
C18 C17 C20 . . 123.06(13) ?
C16 C17 C20 . . 119.15(13) ?
C18 C17 Ru1 . . 70.08(8) ?
C16 C17 Ru1 . . 70.66(8) ?
C20 C17 Ru1 . . 131.09(10) ?
C15 C16 C17 . . 121.08(14) ?
C15 C16 Ru1 . . 71.73(9) ?
C17 C16 Ru1 . . 71.34(8) ?
C15 C16 H16 . . 119.500000 ?
C17 C16 H16 . . 119.500000 ?
Ru1 C16 H16 . . 130.100000 ?
C16 C15 C14 . . 121.10(14) ?
C16 C15 Ru1 . . 71.36(9) ?
C14 C15 Ru1 . . 72.24(9) ?
C16 C15 H15 . . 119.500000 ?
C14 C15 H15 . . 119.500000 ?
Ru1 C15 H15 . . 129.400000 ?
C20 C22 H22A . . 109.500000 ?
C20 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
C20 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
C19 C14 C15 . . 117.94(14) ?
C19 C14 C13 . . 121.14(14) ?
C15 C14 C13 . . 120.91(14) ?
C19 C14 Ru1 . . 70.22(8) ?
C15 C14 Ru1 . . 70.06(8) ?
C13 C14 Ru1 . . 130.04(11) ?
C20 C21 H21A . . 109.500000 ?
C20 C21 H21B . . 109.500000 ?
H21A C21 H21B . . 109.500000 ?
C20 C21 H21C . . 109.500000 ?
H21A C21 H21C . . 109.500000 ?
H21B C21 H21C . . 109.500000 ?
F2 P1 F2 2_575 . 180.000000 ?
F2 P1 F1 2_575 2_575 90.27(7) ?
F2 P1 F1 . 2_575 89.73(7) ?
F2 P1 F1 2_575 . 89.73(7) ?
F2 P1 F1 . . 90.27(7) ?
F1 P1 F1 2_575 . 180.000000 ?
F2 P1 F3 2_575 . 90.47(6) ?
F2 P1 F3 . . 89.53(6) ?
F1 P1 F3 2_575 . 90.04(6) ?
F1 P1 F3 . . 89.96(6) ?
F2 P1 F3 2_575 2_575 89.53(6) ?
F2 P1 F3 . 2_575 90.47(6) ?
F1 P1 F3 2_575 2_575 89.96(6) ?
F1 P1 F3 . 2_575 90.04(6) ?
F3 P1 F3 . 2_575 180.000000 ?
F6 P2 F6 2_765 . 180.000000 ?
F6 P2 F4 2_765 2_765 90.02(5) ?
F6 P2 F4 . 2_765 89.98(5) ?
F6 P2 F4 2_765 . 89.98(5) ?
F6 P2 F4 . . 90.02(5) ?
F4 P2 F4 2_765 . 180.000000 ?
F6 P2 F5 2_765 . 89.97(6) ?
F6 P2 F5 . . 90.03(6) ?
F4 P2 F5 2_765 . 90.22(5) ?
F4 P2 F5 . . 89.78(5) ?
F6 P2 F5 2_765 2_765 90.03(6) ?
F6 P2 F5 . 2_765 89.97(6) ?
F4 P2 F5 2_765 2_765 89.77(5) ?
F4 P2 F5 . 2_765 90.23(5) ?
F5 P2 F5 . 2_765 180.000000 ?
O1 C24 C23 . . 122.03(17) ?
O1 C24 C25 . . 121.45(17) ?
C23 C24 C25 . . 116.51(17) ?
C24 C23 H23A . . 109.500000 ?
C24 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C24 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C24 C25 H25A . . 109.500000 ?
C24 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C24 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 C5 C4 . . . . -2.2(2) ?
Ru1 N1 C5 C4 . . . . 179.92(12) ?
C1 N1 C5 C6 . . . . 173.24(13) ?
Ru1 N1 C5 C6 . . . . -4.63(16) ?
C9 C8 C7 C12 . . . . 3.3(2) ?
C9 C8 C7 N2 . . . . -173.78(14) ?
C6 N2 C7 C8 . . . . 131.57(15) ?
Ru1 N2 C7 C8 . . . . -46.65(18) ?
C6 N2 C7 C12 . . . . -45.5(2) ?
Ru1 N2 C7 C12 . . . . 136.26(12) ?
N1 C5 C4 C3 . . . . 2.3(2) ?
C6 C5 C4 C3 . . . . -172.74(14) ?
C8 C7 C12 C11 . . . . -1.5(2) ?
N2 C7 C12 C11 . . . . 175.46(14) ?
C5 N1 C1 C2 . . . . 0.7(2) ?
Ru1 N1 C1 C2 . . . . 178.30(11) ?
N1 C1 C2 C3 . . . . 0.7(2) ?
C1 C2 C3 C4 . . . . -0.6(2) ?
C5 C4 C3 C2 . . . . -0.8(2) ?
C9 C10 C11 C12 . . . . 2.3(2) ?
C7 C12 C11 C10 . . . . -1.3(2) ?
C7 N2 C6 C5 . . . . -175.07(13) ?
Ru1 N2 C6 C5 . . . . 3.34(17) ?
N1 C5 C6 N2 . . . . 0.8(2) ?
C4 C5 C6 N2 . . . . 176.29(14) ?
C11 C10 C9 C8 . . . . -0.6(2) ?
C7 C8 C9 C10 . . . . -2.2(2) ?
C14 C19 C18 C17 . . . . 1.1(2) ?
Ru1 C19 C18 C17 . . . . 55.45(13) ?
C14 C19 C18 Ru1 . . . . -54.34(13) ?
C19 C18 C17 C16 . . . . -1.2(2) ?
Ru1 C18 C17 C16 . . . . 53.90(12) ?
C19 C18 C17 C20 . . . . 178.12(14) ?
Ru1 C18 C17 C20 . . . . -126.74(14) ?
C19 C18 C17 Ru1 . . . . -55.14(13) ?
C22 C20 C17 C18 . . . . 23.1(2) ?
C21 C20 C17 C18 . . . . -100.34(17) ?
C22 C20 C17 C16 . . . . -157.57(14) ?
C21 C20 C17 C16 . . . . 79.01(17) ?
C22 C20 C17 Ru1 . . . . -68.53(18) ?
C21 C20 C17 Ru1 . . . . 168.04(12) ?
C18 C17 C16 C15 . . . . 0.2(2) ?
C20 C17 C16 C15 . . . . -179.15(14) ?
Ru1 C17 C16 C15 . . . . 53.85(13) ?
C18 C17 C16 Ru1 . . . . -53.62(12) ?
C20 C17 C16 Ru1 . . . . 127.00(13) ?
C17 C16 C15 C14 . . . . 0.9(2) ?
Ru1 C16 C15 C14 . . . . 54.59(13) ?
C17 C16 C15 Ru1 . . . . -53.67(13) ?
C18 C19 C14 C15 . . . . 0.0(2) ?
Ru1 C19 C14 C15 . . . . -53.06(12) ?
C18 C19 C14 C13 . . . . 178.66(14) ?
Ru1 C19 C14 C13 . . . . 125.56(14) ?
C18 C19 C14 Ru1 . . . . 53.11(13) ?
C16 C15 C14 C19 . . . . -1.1(2) ?
Ru1 C15 C14 C19 . . . . 53.14(12) ?
C16 C15 C14 C13 . . . . -179.67(14) ?
Ru1 C15 C14 C13 . . . . -125.48(14) ?
C16 C15 C14 Ru1 . . . . -54.19(13) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H8 Cl1 . 0.93 2.87 3.5919(16) 135.9 ?
C4 H4 F5 1_455 0.93 2.56 3.3010(19) 136.5 ?
C12 H12 F3 . 0.93 2.63 3.442(2) 146.1 ?
C1 H1 F4 . 0.93 2.49 3.2603(19) 139.9 ?
C1 H1 F5 . 0.93 2.53 3.3998(19) 156.1 ?
C2 H2 F6 . 0.93 2.59 3.250(2) 128.0 ?

