# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1867661'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             "Michael O'Neill"
_cambridge_user_crsid            mo374
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             MO075
_cambridge_data_id               PB1304
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Cl F2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C16 H12 Cl F8 N2 P Ru'
_chemical_formula_weight         551.77

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

_cell_length_a                   8.18600(10)
_cell_length_b                   12.7339(2)
_cell_length_c                   17.9660(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1872.77(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    10113
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      32.03

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.147
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16324
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.728
_diffrn_reflns_theta_max         32.023
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3323
_reflns_number_gt                2743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+0.0370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3323
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.094

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 0.43804(2) 0.48262(2) 0.750000 0.02239(8) Uani 1 2 d S T P . .
Cl1 Cl 0.24883(9) 0.34119(6) 0.750000 0.04009(17) Uani 1 2 d S T P . .
C1 C 0.6464(2) 0.57377(18) 0.71113(13) 0.0378(5) Uani 1 1 d . . . . .
H1 H 0.647490 0.638422 0.684749 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6447(3) 0.4779(2) 0.67168(12) 0.0406(5) Uani 1 1 d . . . . .
H2 H 0.647629 0.478103 0.618815 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6387(3) 0.38278(19) 0.71040(14) 0.0435(5) Uani 1 1 d . . . . .
H3 H 0.634588 0.318273 0.683900 0.052 Uiso 1 1 calc R U . . .
N1 N 0.27149(17) 0.55267(13) 0.67779(8) 0.0255(3) Uani 1 1 d . . . . .
C4 C 0.1559(2) 0.61500(15) 0.70916(10) 0.0268(3) Uani 1 1 d . . . . .
C5 C 0.0414(2) 0.66716(19) 0.66557(12) 0.0359(4) Uani 1 1 d . . . . .
H5 H -0.035157 0.713397 0.688073 0.043 Uiso 1 1 calc R U . . .
C6 C 0.0391(3) 0.6516(2) 0.58932(12) 0.0411(5) Uani 1 1 d . . . . .
H6 H -0.038257 0.686107 0.558401 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1535(2) 0.58402(18) 0.56023(10) 0.0367(5) Uani 1 1 d . . . . .
F1 F 0.15476(16) 0.56365(14) 0.48656(6) 0.0518(4) Uani 1 1 d . . . . .
C8 C 0.2694(2) 0.53525(16) 0.60373(10) 0.0306(4) Uani 1 1 d . . . . .
H8 H 0.347380 0.489586 0.581704 0.037 Uiso 1 1 calc R U . . .
P1 P 0.43383(10) 0.250000 0.500000 0.03679(18) Uani 1 2 d S T P . .
F2 F 0.2978(3) 0.2716(2) 0.55805(16) 0.1279(11) Uani 1 1 d . . . . .
F3 F 0.4380(3) 0.12823(16) 0.51549(15) 0.1062(9) Uani 1 1 d . . . . .
F4 F 0.5699(3) 0.2689(2) 0.5579(2) 0.1447(16) 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 N1 2.0827(15) . ?
Ru1 N1 2.0827(15) 6_557 ?
Ru1 C1 2.178(2) . ?
Ru1 C1 2.178(2) 6_557 ?
Ru1 C3 2.195(2) 6_557 ?
Ru1 C3 2.195(2) . ?
Ru1 C2 2.201(2) . ?
Ru1 C2 2.201(2) 6_557 ?
Ru1 Cl1 2.3754(7) . ?
C1 C1 1.397(5) 6_557 ?
C1 C2 1.411(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C3 1.423(5) 6_557 ?
C3 H3 0.9500 . ?
N1 C8 1.349(2) . ?
N1 C4 1.357(2) . ?
C4 C5 1.391(3) . ?
C4 C4 1.468(3) 6_557 ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(3) . ?
C6 H6 0.9500 . ?
C7 F1 1.349(2) . ?
C7 C8 1.377(3) . ?
C8 H8 0.9500 . ?
P1 F4 1.543(2) 3_556 ?
P1 F4 1.543(2) . ?
P1 F2 1.550(2) . ?
P1 F2 1.550(2) 3_556 ?
P1 F3 1.576(2) . ?
P1 F3 1.576(2) 3_556 ?

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
N1 Ru1 N1 77.06(8) . 6_557 ?
N1 Ru1 C1 94.85(7) . . ?
N1 Ru1 C1 118.95(8) 6_557 . ?
N1 Ru1 C1 118.95(8) . 6_557 ?
N1 Ru1 C1 94.85(7) 6_557 6_557 ?
C1 Ru1 C1 37.41(12) . 6_557 ?
N1 Ru1 C3 159.98(8) . 6_557 ?
N1 Ru1 C3 122.41(8) 6_557 6_557 ?
C1 Ru1 C3 80.03(9) . 6_557 ?
C1 Ru1 C3 67.60(9) 6_557 6_557 ?
N1 Ru1 C3 122.41(8) . . ?
N1 Ru1 C3 159.99(8) 6_557 . ?
C1 Ru1 C3 67.60(9) . . ?
C1 Ru1 C3 80.03(9) 6_557 . ?
C3 Ru1 C3 37.82(13) 6_557 . ?
N1 Ru1 C2 96.69(7) . . ?
N1 Ru1 C2 155.90(8) 6_557 . ?
C1 Ru1 C2 37.59(9) . . ?
C1 Ru1 C2 67.52(9) 6_557 . ?
C3 Ru1 C2 67.46(9) 6_557 . ?
C3 Ru1 C2 37.09(9) . . ?
N1 Ru1 C2 155.91(8) . 6_557 ?
N1 Ru1 C2 96.68(7) 6_557 6_557 ?
C1 Ru1 C2 67.52(9) . 6_557 ?
C1 Ru1 C2 37.59(9) 6_557 6_557 ?
C3 Ru1 C2 37.09(9) 6_557 6_557 ?
C3 Ru1 C2 67.46(9) . 6_557 ?
C2 Ru1 C2 79.48(12) . 6_557 ?
N1 Ru1 Cl1 84.14(5) . . ?
N1 Ru1 Cl1 84.14(5) 6_557 . ?
C1 Ru1 Cl1 156.16(6) . . ?
C1 Ru1 Cl1 156.15(6) 6_557 . ?
C3 Ru1 Cl1 92.79(7) 6_557 . ?
C3 Ru1 Cl1 92.79(7) . . ?
C2 Ru1 Cl1 118.73(7) . . ?
C2 Ru1 Cl1 118.73(7) 6_557 . ?
C1 C1 C2 120.15(14) 6_557 . ?
C1 C1 Ru1 71.30(6) 6_557 . ?
C2 C1 Ru1 72.10(12) . . ?
C1 C1 H1 119.9 6_557 . ?
C2 C1 H1 119.9 . . ?
Ru1 C1 H1 129.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 Ru1 71.23(12) . . ?
C1 C2 Ru1 70.31(12) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
Ru1 C2 H2 131.2 . . ?
C2 C3 C3 119.84(14) . 6_557 ?
C2 C3 Ru1 71.68(12) . . ?
C3 C3 Ru1 71.09(7) 6_557 . ?
C2 C3 H3 120.1 . . ?
C3 C3 H3 120.1 6_557 . ?
Ru1 C3 H3 129.6 . . ?
C8 N1 C4 119.78(16) . . ?
C8 N1 Ru1 123.53(13) . . ?
C4 N1 Ru1 116.62(11) . . ?
N1 C4 C5 121.03(17) . . ?
N1 C4 C4 114.53(10) . 6_557 ?
C5 C4 C4 124.27(12) . 6_557 ?
C6 C5 C4 119.87(19) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 117.16(19) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
F1 C7 C6 119.90(19) . . ?
F1 C7 C8 117.7(2) . . ?
C6 C7 C8 122.39(19) . . ?
N1 C8 C7 119.64(19) . . ?
N1 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
F4 P1 F4 87.6(3) 3_556 . ?
F4 P1 F2 178.76(15) 3_556 . ?
F4 P1 F2 92.1(2) . . ?
F4 P1 F2 92.1(2) 3_556 3_556 ?
F4 P1 F2 178.76(15) . 3_556 ?
F2 P1 F2 88.2(2) . 3_556 ?
F4 P1 F3 87.12(16) 3_556 . ?
F4 P1 F3 91.08(14) . . ?
F2 P1 F3 94.09(16) . . ?
F2 P1 F3 87.70(13) 3_556 . ?
F4 P1 F3 91.08(14) 3_556 3_556 ?
F4 P1 F3 87.12(16) . 3_556 ?
F2 P1 F3 87.70(13) . 3_556 ?
F2 P1 F3 94.09(16) 3_556 3_556 ?
F3 P1 F3 177.51(19) . 3_556 ?

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
C1 C1 C2 C3 1.7(2) 6_557 . . . ?
Ru1 C1 C2 C3 -53.05(19) . . . . ?
C1 C1 C2 Ru1 54.74(8) 6_557 . . . ?
C1 C2 C3 C3 -1.7(2) . . . 6_557 ?
Ru1 C2 C3 C3 -54.30(8) . . . 6_557 ?
C1 C2 C3 Ru1 52.63(18) . . . . ?
C8 N1 C4 C5 -4.4(3) . . . . ?
Ru1 N1 C4 C5 178.57(15) . . . . ?
C8 N1 C4 C4 171.10(13) . . . 6_557 ?
Ru1 N1 C4 C4 -5.95(14) . . . 6_557 ?
N1 C4 C5 C6 3.3(3) . . . . ?
C4 C4 C5 C6 -171.73(15) 6_557 . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 F1 178.4(2) . . . . ?
C5 C6 C7 C8 -1.7(3) . . . . ?
C4 N1 C8 C7 2.4(3) . . . . ?
Ru1 N1 C8 C7 179.23(14) . . . . ?
F1 C7 C8 N1 -179.39(18) . . . . ?
C6 C7 C8 N1 0.7(3) . . . . ?

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1867666'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Amzer Muzani bin Maarof'
_cambridge_user_crsid            amb254
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AMB-018
_cambridge_data_id               PB_B1_0008
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 Cl F2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C17 H14 Cl F8 N2 P Ru'
_chemical_formula_weight         565.79
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   11.8675(3)
_cell_length_b                   11.3437(3)
_cell_length_c                   14.2301(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1915.68(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      5.39
_cell_measurement_theta_max      70.42

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.498
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4857
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14279
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.394
_diffrn_reflns_theta_max         70.416
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1909
_reflns_number_gt                1849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The methylbenzene ring is disordered across the mirror plane.
A complete C6H5(CH3) ring is defined with site occupancy factors
constrained to 0.5. The benzene ring is constrained to hexagonal
(AFIX 66) and the ADPs of the C atoms are restrained to be close
to isotropic (ISOR).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+3.7176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.003(17)
_refine_ls_abs_structure_details 
;
Flack x determined using 852 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         1909
_refine_ls_number_parameters     164
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.074

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 0.55381(5) 0.30299(4) 0.0348(2) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.66662(19) 0.44304(15) 0.0352(5) Uani 1 2 d S T P A .
F1 F 0.5992(7) 0.1824(6) 0.5167(5) 0.091(2) Uani 1 1 d . . . . .
N1 N 0.6082(5) 0.4442(5) 0.3765(4) 0.0393(13) Uani 1 1 d . . . . .
C8 C 0.5625(6) 0.3513(6) 0.4242(4) 0.0367(14) Uani 1 1 d . . . . .
C9 C 0.6369(8) 0.2776(8) 0.4715(6) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.7503(8) 0.3004(10) 0.4746(8) 0.078(4) Uani 1 1 d . . . . .
H10 H 0.799236 0.249917 0.508776 0.093 Uiso 1 1 calc R U . . .
C11 C 0.7918(8) 0.3944(12) 0.4290(8) 0.081(3) Uani 1 1 d . . . . .
H11 H 0.870284 0.410877 0.430866 0.097 Uiso 1 1 calc R U . . .
C12 C 0.7196(7) 0.4672(9) 0.3791(7) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.748773 0.533656 0.346574 0.069 Uiso 1 1 calc R U . . .
C1 C 0.4233(6) 0.5241(10) 0.1673(8) 0.043(4) Uani 0.5 1 d G U P A -1
C2 C 0.3973(10) 0.6373(11) 0.1977(10) 0.065(6) Uani 0.5 1 d G U P A -1
H2 H 0.320794 0.661321 0.202607 0.078 Uiso 0.5 1 calc R U P A -1
C3 C 0.4831(13) 0.7155(8) 0.2208(8) 0.072(5) Uani 0.5 1 d G U P A -1
H3 H 0.465319 0.792831 0.241630 0.087 Uiso 0.5 1 calc R U P A -1
C4 C 0.5950(12) 0.6804(11) 0.2136(8) 0.064(6) Uani 0.5 1 d G U P A -1
H4 H 0.653670 0.733751 0.229454 0.076 Uiso 0.5 1 calc R U P A -1
C5 C 0.6210(7) 0.5671(12) 0.1832(9) 0.056(5) Uani 0.5 1 d G U P A -1
H5 H 0.697499 0.543161 0.178255 0.067 Uiso 0.5 1 calc R U P A -1
C6 C 0.5352(7) 0.4890(9) 0.1600(6) 0.038(4) Uani 0.5 1 d G U P A -1
H6 H 0.552975 0.411649 0.139232 0.046 Uiso 0.5 1 calc R U P A -1
C7 C 0.3302(17) 0.4492(19) 0.1406(15) 0.065(5) Uani 0.5 1 d . U P A -1
H7A H 0.260031 0.481187 0.166518 0.098 Uiso 0.5 1 calc R U P A -1
H7B H 0.342539 0.369610 0.165283 0.098 Uiso 0.5 1 calc R U P A -1
H7C H 0.324776 0.446047 0.071927 0.098 Uiso 0.5 1 calc R U P A -1
P1 P 0.500000 -0.0980(2) 0.71797(19) 0.0415(6) Uani 1 2 d S T P . .
F11 F 0.500000 -0.133(2) 0.6186(8) 0.205(12) Uani 1 2 d S T P . .
F12 F 0.500000 -0.068(2) 0.8256(11) 0.227(12) Uani 1 2 d S T P . .
F13 F 0.4087(7) -0.0019(9) 0.7016(9) 0.135(4) Uani 1 1 d . . . . .
F14 F 0.4077(9) -0.1891(9) 0.7430(10) 0.157(5) 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 N1 2.071(6) . ?
Ru1 N1 2.071(6) 4_655 ?
Ru1 C2 2.152(12) . ?
Ru1 C1 2.162(11) . ?
Ru1 C3 2.184(10) . ?
Ru1 C6 2.203(9) . ?
Ru1 C4 2.225(10) . ?
Ru1 C5 2.234(10) . ?
Ru1 Cl1 2.368(2) . ?
F1 C9 1.334(10) . ?
N1 C12 1.349(11) . ?
N1 C8 1.366(9) . ?
C8 C9 1.390(10) . ?
C8 C8 1.484(15) 4_655 ?
C9 C10 1.371(15) . ?
C10 C11 1.341(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.44(2) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
P1 F11 1.469(11) . ?
P1 F14 1.547(8) 4_655 ?
P1 F14 1.547(8) . ?
P1 F13 1.555(8) 4_655 ?
P1 F13 1.555(8) . ?
P1 F12 1.569(15) . ?

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
N1 Ru1 N1 76.6(3) . 4_655 ?
N1 Ru1 C2 165.4(3) . . ?
N1 Ru1 C2 105.4(4) 4_655 . ?
N1 Ru1 C1 128.2(3) . . ?
N1 Ru1 C1 95.6(3) 4_655 . ?
C2 Ru1 C1 37.60(19) . . ?
N1 Ru1 C3 146.2(5) . . ?
N1 Ru1 C3 135.9(5) 4_655 . ?
C2 Ru1 C3 37.39(17) . . ?
C1 Ru1 C3 67.3(2) . . ?
N1 Ru1 C6 98.6(3) . . ?
N1 Ru1 C6 112.6(3) 4_655 . ?
C2 Ru1 C6 67.1(2) . . ?
C1 Ru1 C6 37.12(14) . . ?
C3 Ru1 C6 78.65(17) . . ?
N1 Ru1 C4 111.2(4) . . ?
N1 Ru1 C4 172.0(4) 4_655 . ?
C2 Ru1 C4 66.7(2) . . ?
C1 Ru1 C4 78.64(17) . . ?
C3 Ru1 C4 36.74(14) . . ?
C6 Ru1 C4 65.9(2) . . ?
N1 Ru1 C5 91.6(4) . . ?
N1 Ru1 C5 145.6(4) 4_655 . ?
C2 Ru1 C5 78.64(17) . . ?
C1 Ru1 C5 66.39(18) . . ?
C3 Ru1 C5 66.0(2) . . ?
C6 Ru1 C5 36.50(14) . . ?
C4 Ru1 C5 36.33(16) . . ?
N1 Ru1 Cl1 84.21(17) . . ?
N1 Ru1 Cl1 84.21(17) 4_655 . ?
C2 Ru1 Cl1 110.4(3) . . ?
C1 Ru1 Cl1 146.7(3) . . ?
C3 Ru1 Cl1 89.8(3) . . ?
C6 Ru1 Cl1 163.2(3) . . ?
C4 Ru1 Cl1 97.6(3) . . ?
C5 Ru1 Cl1 127.3(3) . . ?
C12 N1 C8 121.6(7) . . ?
C12 N1 Ru1 120.4(6) . . ?
C8 N1 Ru1 118.0(5) . . ?
N1 C8 C9 117.0(7) . . ?
N1 C8 C8 113.4(4) . 4_655 ?
C9 C8 C8 129.4(5) . 4_655 ?
F1 C9 C10 117.8(8) . . ?
F1 C9 C8 120.5(9) . . ?
C10 C9 C8 121.7(8) . . ?
C11 C10 C9 119.7(8) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.6(10) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N1 C12 C11 120.4(10) . . ?
N1 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 117.1(11) . . ?
C6 C1 C7 122.9(11) . . ?
C2 C1 Ru1 70.8(4) . . ?
C6 C1 Ru1 73.1(4) . . ?
C7 C1 Ru1 130.4(12) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 Ru1 72.5(4) . . ?
C1 C2 Ru1 71.6(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
Ru1 C2 H2 128.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 Ru1 70.1(4) . . ?
C4 C3 Ru1 73.2(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
Ru1 C3 H3 129.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 Ru1 70.0(4) . . ?
C5 C4 Ru1 72.2(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
Ru1 C4 H4 130.3 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 Ru1 70.5(4) . . ?
C4 C5 Ru1 71.5(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
Ru1 C5 H5 130.6 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 Ru1 73.0(4) . . ?
C1 C6 Ru1 69.8(4) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
Ru1 C6 H6 129.6 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F11 P1 F14 92.3(9) . 4_655 ?
F11 P1 F14 92.3(9) . . ?
F14 P1 F14 90.1(9) 4_655 . ?
F11 P1 F13 92.6(9) . 4_655 ?
F14 P1 F13 90.5(6) 4_655 4_655 ?
F14 P1 F13 175.0(8) . 4_655 ?
F11 P1 F13 92.6(9) . . ?
F14 P1 F13 175.0(8) 4_655 . ?
F14 P1 F13 90.5(6) . . ?
F13 P1 F13 88.4(7) 4_655 . ?
F11 P1 F12 176.9(14) . . ?
F14 P1 F12 85.5(8) 4_655 . ?
F14 P1 F12 85.5(8) . . ?
F13 P1 F12 89.6(9) 4_655 . ?
F13 P1 F12 89.6(8) . . ?

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
C12 N1 C8 C9 -3.4(10) . . . . ?
Ru1 N1 C8 C9 178.7(5) . . . . ?
C12 N1 C8 C8 171.4(6) . . . 4_655 ?
Ru1 N1 C8 C8 -6.5(5) . . . 4_655 ?
N1 C8 C9 F1 -177.4(7) . . . . ?
C8 C8 C9 F1 8.8(11) 4_655 . . . ?
N1 C8 C9 C10 3.5(12) . . . . ?
C8 C8 C9 C10 -170.3(7) 4_655 . . . ?
F1 C9 C10 C11 179.1(10) . . . . ?
C8 C9 C10 C11 -1.8(16) . . . . ?
C9 C10 C11 C12 -0.2(18) . . . . ?
C8 N1 C12 C11 1.7(14) . . . . ?
Ru1 N1 C12 C11 179.5(8) . . . . ?
C10 C11 C12 N1 0.2(17) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 -177.5(15) . . . . ?
Ru1 C1 C2 C3 56.1(4) . . . . ?
C6 C1 C2 Ru1 -56.1(4) . . . . ?
C7 C1 C2 Ru1 126.4(13) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
Ru1 C2 C3 C4 55.7(3) . . . . ?
C1 C2 C3 Ru1 -55.7(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
Ru1 C3 C4 C5 54.2(3) . . . . ?
C2 C3 C4 Ru1 -54.2(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
Ru1 C4 C5 C6 53.2(4) . . . . ?
C3 C4 C5 Ru1 -53.2(4) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
Ru1 C5 C6 C1 53.6(4) . . . . ?
C4 C5 C6 Ru1 -53.6(4) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 177.3(15) . . . . ?
Ru1 C1 C6 C5 -55.1(3) . . . . ?
C2 C1 C6 Ru1 55.1(3) . . . . ?
C7 C1 C6 Ru1 -127.6(15) . . . . ?

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1867669'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'George Biggs'
_cambridge_user_crsid            gb531
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             gb_015
_cambridge_data_id               PB_K3_0002
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Cl F2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C16 H12 Cl F8 N2 P Ru'
_chemical_formula_weight         551.77

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.8901(4)
_cell_length_b                   11.9766(4)
_cell_length_c                   12.8399(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.146(2)
_cell_angle_gamma                90
_cell_volume                     1793.95(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5463
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.198
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11426
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.655
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4031
_reflns_number_gt                2557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+1.7414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4031
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.163

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 0.29531(3) 0.46422(3) 0.17353(3) 0.02329(13) Uani 1 1 d . . . . .
Cl1 Cl 0.21074(11) 0.28403(11) 0.17738(10) 0.0323(3) Uani 1 1 d . . . . .
F1 F 0.5179(3) 0.3435(3) 0.2914(3) 0.0518(9) Uani 1 1 d . . . . .
F2 F 0.0403(3) 0.5648(3) 0.1115(3) 0.0529(9) Uani 1 1 d . . . . .
N1 N 0.3648(3) 0.4283(3) 0.3345(3) 0.0228(9) Uani 1 1 d . . . . .
N2 N 0.1677(3) 0.5187(3) 0.2578(3) 0.0223(9) Uani 1 1 d . . . . .
C1 C 0.4598(4) 0.3690(5) 0.3664(4) 0.0344(13) Uani 1 1 d . . . . .
C2 C 0.5016(5) 0.3374(5) 0.4691(5) 0.0449(16) Uani 1 1 d . . . . .
H2 H 0.572516 0.299013 0.488004 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4381(5) 0.3626(5) 0.5426(5) 0.0499(18) Uani 1 1 d . . . . .
H3 H 0.462588 0.339180 0.614046 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3374(5) 0.4228(5) 0.5137(4) 0.0386(14) Uani 1 1 d . . . . .
H4 H 0.293059 0.441934 0.565240 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3018(4) 0.4549(4) 0.4077(4) 0.0252(11) Uani 1 1 d . . . . .
C6 C 0.1931(4) 0.5117(4) 0.3656(4) 0.0273(12) Uani 1 1 d . . . . .
C7 C 0.1222(5) 0.5532(5) 0.4292(5) 0.0401(14) Uani 1 1 d . . . . .
H7 H 0.144078 0.549297 0.504269 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0199(5) 0.6003(5) 0.3829(6) 0.0521(17) Uani 1 1 d . . . . .
H8 H -0.029588 0.630094 0.425875 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0110(5) 0.6043(5) 0.2748(6) 0.0474(17) Uani 1 1 d . . . . .
H9 H -0.082330 0.635271 0.240927 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0657(5) 0.5615(4) 0.2168(5) 0.0371(14) Uani 1 1 d . . . . .
C11 C 0.2414(6) 0.5203(7) 0.0095(4) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.167593 0.519881 -0.034988 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3146(8) 0.4294(6) 0.0112(5) 0.067(2) Uani 1 1 d . . . . .
H12 H 0.290235 0.366895 -0.032949 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4227(6) 0.4280(5) 0.0763(5) 0.0506(17) Uani 1 1 d . . . . .
H13 H 0.471161 0.364726 0.077825 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4589(5) 0.5211(5) 0.1391(4) 0.0384(14) Uani 1 1 d . . . . .
H14 H 0.533037 0.521066 0.183073 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3885(4) 0.6140(5) 0.1387(4) 0.0309(13) Uani 1 1 d . . . . .
H15 H 0.415009 0.677025 0.181367 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2792(5) 0.6143(5) 0.0758(4) 0.0462(16) Uani 1 1 d . . . . .
H16 H 0.230034 0.676642 0.076759 0.055 Uiso 1 1 calc R U . . .
P1 P 0.81374(12) 0.31250(12) 0.26920(11) 0.0298(3) Uani 1 1 d . . . . .
F11 F 0.9229(3) 0.3245(3) 0.3623(3) 0.0555(10) Uani 1 1 d . . . . .
F12 F 0.7043(3) 0.2990(3) 0.1767(2) 0.0532(9) Uani 1 1 d . . . . .
F13 F 0.7820(3) 0.4398(3) 0.2832(3) 0.0549(9) Uani 1 1 d . . . . .
F14 F 0.8444(3) 0.1835(3) 0.2567(3) 0.0557(10) Uani 1 1 d . . . . .
F15 F 0.7385(3) 0.2782(3) 0.3549(2) 0.0513(9) Uani 1 1 d . . . . .
F16 F 0.8893(3) 0.3450(3) 0.1845(2) 0.0516(9) 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 N1 2.117(4) . ?
Ru1 N2 2.129(4) . ?
Ru1 C16 2.180(5) . ?
Ru1 C12 2.180(6) . ?
Ru1 C13 2.185(6) . ?
Ru1 C14 2.185(5) . ?
Ru1 C11 2.186(6) . ?
Ru1 C15 2.199(5) . ?
Ru1 Cl1 2.3855(13) . ?
F1 C1 1.325(6) . ?
F2 C10 1.328(6) . ?
N1 C1 1.331(6) . ?
N1 C5 1.348(6) . ?
N2 C10 1.329(6) . ?
N2 C6 1.360(6) . ?
C1 C2 1.370(7) . ?
C2 C3 1.351(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.468(7) . ?
C6 C7 1.375(7) . ?
C7 C8 1.369(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.366(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(8) . ?
C9 H9 0.9500 . ?
C11 C12 1.391(10) . ?
C11 C16 1.431(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
P1 F16 1.587(3) . ?
P1 F13 1.589(3) . ?
P1 F12 1.591(3) . ?
P1 F11 1.592(3) . ?
P1 F15 1.600(3) . ?
P1 F14 1.602(3) . ?

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
N1 Ru1 N2 75.38(14) . . ?
N1 Ru1 C16 134.76(19) . . ?
N2 Ru1 C16 92.8(2) . . ?
N1 Ru1 C12 143.3(3) . . ?
N2 Ru1 C12 139.6(3) . . ?
C16 Ru1 C12 67.7(3) . . ?
N1 Ru1 C13 109.6(2) . . ?
N2 Ru1 C13 172.86(19) . . ?
C16 Ru1 C13 80.1(2) . . ?
C12 Ru1 C13 37.2(3) . . ?
N1 Ru1 C14 93.78(18) . . ?
N2 Ru1 C14 139.20(18) . . ?
C16 Ru1 C14 67.0(2) . . ?
C12 Ru1 C14 66.7(3) . . ?
C13 Ru1 C14 37.2(2) . . ?
N1 Ru1 C11 171.9(2) . . ?
N2 Ru1 C11 106.9(3) . . ?
C16 Ru1 C11 38.3(2) . . ?
C12 Ru1 C11 37.1(3) . . ?
C13 Ru1 C11 67.5(3) . . ?
C14 Ru1 C11 79.4(2) . . ?
N1 Ru1 C15 104.31(17) . . ?
N2 Ru1 C15 106.87(17) . . ?
C16 Ru1 C15 37.05(19) . . ?
C12 Ru1 C15 79.1(2) . . ?
C13 Ru1 C15 67.2(2) . . ?
C14 Ru1 C15 37.02(19) . . ?
C11 Ru1 C15 67.6(2) . . ?
N1 Ru1 Cl1 83.26(11) . . ?
N2 Ru1 Cl1 85.52(11) . . ?
C16 Ru1 Cl1 140.15(16) . . ?
C12 Ru1 Cl1 88.25(17) . . ?
C13 Ru1 Cl1 100.03(17) . . ?
C14 Ru1 Cl1 132.95(16) . . ?
C11 Ru1 Cl1 104.57(19) . . ?
C15 Ru1 Cl1 166.68(14) . . ?
C1 N1 C5 117.7(4) . . ?
C1 N1 Ru1 123.8(3) . . ?
C5 N1 Ru1 117.9(3) . . ?
C10 N2 C6 115.7(4) . . ?
C10 N2 Ru1 127.0(4) . . ?
C6 N2 Ru1 117.3(3) . . ?
F1 C1 N1 115.5(5) . . ?
F1 C1 C2 119.6(5) . . ?
N1 C1 C2 124.9(6) . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.6(5) . . ?
N1 C5 C6 114.9(4) . . ?
C4 C5 C6 124.4(5) . . ?
N2 C6 C7 122.7(5) . . ?
N2 C6 C5 114.2(4) . . ?
C7 C6 C5 123.1(5) . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 117.3(5) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
F2 C10 N2 115.2(5) . . ?
F2 C10 C9 119.6(5) . . ?
N2 C10 C9 125.2(5) . . ?
C12 C11 C16 118.8(6) . . ?
C12 C11 Ru1 71.2(4) . . ?
C16 C11 Ru1 70.6(3) . . ?
C12 C11 H11 120.6 . . ?
C16 C11 H11 120.6 . . ?
Ru1 C11 H11 130.0 . . ?
C11 C12 C13 121.4(6) . . ?
C11 C12 Ru1 71.6(4) . . ?
C13 C12 Ru1 71.6(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
Ru1 C12 H12 130.2 . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 Ru1 71.2(4) . . ?
C14 C13 Ru1 71.4(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
Ru1 C13 H13 129.1 . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 Ru1 72.0(3) . . ?
C13 C14 Ru1 71.4(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
Ru1 C14 H14 129.8 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 Ru1 70.7(3) . . ?
C14 C15 Ru1 71.0(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
Ru1 C15 H15 130.9 . . ?
C15 C16 C11 119.6(6) . . ?
C15 C16 Ru1 72.2(3) . . ?
C11 C16 Ru1 71.1(3) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
Ru1 C16 H16 128.7 . . ?
F16 P1 F13 91.16(19) . . ?
F16 P1 F12 90.17(18) . . ?
F13 P1 F12 90.22(19) . . ?
F16 P1 F11 90.29(18) . . ?
F13 P1 F11 90.33(19) . . ?
F12 P1 F11 179.3(2) . . ?
F16 P1 F15 179.2(2) . . ?
F13 P1 F15 89.54(19) . . ?
F12 P1 F15 90.14(17) . . ?
F11 P1 F15 89.40(18) . . ?
F16 P1 F14 89.90(19) . . ?
F13 P1 F14 178.9(2) . . ?
F12 P1 F14 89.78(19) . . ?
F11 P1 F14 89.66(18) . . ?
F15 P1 F14 89.40(19) . . ?

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
C5 N1 C1 F1 179.0(4) . . . . ?
Ru1 N1 C1 F1 7.6(6) . . . . ?
C5 N1 C1 C2 -3.3(8) . . . . ?
Ru1 N1 C1 C2 -174.6(4) . . . . ?
F1 C1 C2 C3 -178.3(5) . . . . ?
N1 C1 C2 C3 4.0(9) . . . . ?
C1 C2 C3 C4 -2.8(9) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C1 N1 C5 C4 1.4(7) . . . . ?
Ru1 N1 C5 C4 173.2(4) . . . . ?
C1 N1 C5 C6 -174.8(4) . . . . ?
Ru1 N1 C5 C6 -3.0(5) . . . . ?
C3 C4 C5 N1 -0.3(8) . . . . ?
C3 C4 C5 C6 175.5(5) . . . . ?
C10 N2 C6 C7 -4.5(7) . . . . ?
Ru1 N2 C6 C7 174.1(4) . . . . ?
C10 N2 C6 C5 174.8(4) . . . . ?
Ru1 N2 C6 C5 -6.6(5) . . . . ?
N1 C5 C6 N2 6.2(6) . . . . ?
C4 C5 C6 N2 -169.8(5) . . . . ?
N1 C5 C6 C7 -174.5(5) . . . . ?
C4 C5 C6 C7 9.5(8) . . . . ?
N2 C6 C7 C8 2.3(8) . . . . ?
C5 C6 C7 C8 -177.0(5) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
C7 C8 C9 C10 -1.2(9) . . . . ?
C6 N2 C10 F2 -178.0(4) . . . . ?
Ru1 N2 C10 F2 3.6(6) . . . . ?
C6 N2 C10 C9 4.0(7) . . . . ?
Ru1 N2 C10 C9 -174.4(4) . . . . ?
C8 C9 C10 F2 -179.1(5) . . . . ?
C8 C9 C10 N2 -1.2(8) . . . . ?
C16 C11 C12 C13 0.4(9) . . . . ?
Ru1 C11 C12 C13 -53.6(5) . . . . ?
C16 C11 C12 Ru1 54.1(5) . . . . ?
C11 C12 C13 C14 -1.4(9) . . . . ?
Ru1 C12 C13 C14 -55.0(5) . . . . ?
C11 C12 C13 Ru1 53.6(5) . . . . ?
C12 C13 C14 C15 0.8(8) . . . . ?
Ru1 C13 C14 C15 -54.2(5) . . . . ?
C12 C13 C14 Ru1 55.0(5) . . . . ?
C13 C14 C15 C16 0.8(8) . . . . ?
Ru1 C14 C15 C16 -53.1(4) . . . . ?
C13 C14 C15 Ru1 53.9(5) . . . . ?
C14 C15 C16 C11 -1.8(7) . . . . ?
Ru1 C15 C16 C11 -55.0(4) . . . . ?
C14 C15 C16 Ru1 53.2(4) . . . . ?
C12 C11 C16 C15 1.2(8) . . . . ?
Ru1 C11 C16 C15 55.5(4) . . . . ?
C12 C11 C16 Ru1 -54.3(5) . . . . ?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1867664'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Amzar Muzani bin Maarof'
_cambridge_user_crsid            amb254
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AMB-021
_cambridge_data_id               PB_B1_0009
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 N2 F2 Ru Cl +, F6 P -'
_chemical_formula_sum            'C22 H24 Cl F8 N2 P Ru'
_chemical_formula_weight         635.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.4825(3)
_cell_length_b                   11.8360(4)
_cell_length_c                   12.4837(4)
_cell_angle_alpha                103.1690(11)
_cell_angle_beta                 94.0286(11)
_cell_angle_gamma                103.4380(10)
_cell_volume                     1176.89(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      67.19

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.808
_shelx_estimated_absorpt_T_min   0.334
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5592
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12913
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.667
_diffrn_reflns_theta_max         67.184
_diffrn_reflns_theta_full        67.184
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4156
_reflns_number_gt                3998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.2956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4156
_refine_ls_number_parameters     360
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.070

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 0.37616(2) 0.70569(2) 0.75556(2) 0.01750(7) Uani 1 1 d . . . . .
Cl1 Cl 0.15963(8) 0.60289(6) 0.60921(5) 0.03593(16) Uani 1 1 d . . . . .
F1 F 0.4655(2) 0.26947(14) 0.75823(16) 0.0457(4) Uani 1 1 d . . . . .
F2 F 0.6494(3) 0.96115(17) 0.47735(16) 0.0533(5) Uani 1 1 d . . . . .
N1 N 0.4762(2) 0.55742(17) 0.71185(16) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.5274(2) 0.74689(18) 0.63532(16) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.4285(3) 0.4551(2) 0.7437(2) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.333620 0.441303 0.779947 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5169(3) 0.3698(2) 0.7240(2) 0.0302(6) Uani 1 1 d . . . . .
C3 C 0.6540(3) 0.3850(2) 0.6716(2) 0.0306(6) Uani 1 1 d . . . . .
H3 H 0.716185 0.327141 0.660874 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6976(3) 0.4880(2) 0.6352(2) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.790286 0.501567 0.596827 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6061(3) 0.5720(2) 0.65456(19) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.6339(3) 0.6787(2) 0.61038(19) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.7527(3) 0.7052(2) 0.5419(2) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.826290 0.656043 0.525685 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7633(4) 0.8034(3) 0.4978(2) 0.0362(6) Uani 1 1 d . . . . .
H8 H 0.845791 0.825524 0.453252 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6491(4) 0.8671(2) 0.5213(2) 0.0338(6) Uani 1 1 d . . . . .
C10 C 0.5319(3) 0.8386(2) 0.5881(2) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.453388 0.884115 0.600967 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2247(3) 0.8232(2) 0.8343(2) 0.0306(6) Uani 1 1 d . . . . .
C12 C 0.1965(3) 0.7183(2) 0.8768(2) 0.0275(5) Uani 1 1 d . . . . .
C13 C 0.3285(3) 0.6871(2) 0.92614(19) 0.0237(5) Uani 1 1 d . . . . .
C14 C 0.4930(3) 0.7544(2) 0.92737(19) 0.0229(5) Uani 1 1 d . . . . .
C15 C 0.5218(3) 0.8596(2) 0.8877(2) 0.0266(5) Uani 1 1 d . . . . .
C16 C 0.3862(4) 0.8948(2) 0.8419(2) 0.0293(6) Uani 1 1 d . . . . .
C17 C 0.0823(5) 0.8567(4) 0.7825(3) 0.0596(10) Uani 1 1 d . . . . .
H17A H 0.042702 0.911278 0.839392 0.089 Uiso 1 1 calc R U . . .
H17B H -0.005680 0.784056 0.750156 0.089 Uiso 1 1 calc R U . . .
H17C H 0.117242 0.896481 0.724249 0.089 Uiso 1 1 calc R U . . .
C18 C 0.0263(4) 0.6395(3) 0.8690(3) 0.0498(9) Uani 1 1 d . . . . .
H18A H -0.010037 0.651582 0.942576 0.075 Uiso 1 1 calc R U . . .
H18B H 0.026963 0.555160 0.841422 0.075 Uiso 1 1 calc R U . . .
H18C H -0.048451 0.660480 0.817849 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2966(5) 0.5835(3) 0.9805(3) 0.0457(8) Uani 1 1 d . . . . .
H19A H 0.256790 0.608315 1.051765 0.069 Uiso 1 1 calc R U . . .
H19B H 0.398217 0.559724 0.992952 0.069 Uiso 1 1 calc R U . . .
H19C H 0.214149 0.515471 0.932110 0.069 Uiso 1 1 calc R U . . .
C20 C 0.6340(4) 0.7130(3) 0.9711(3) 0.0422(7) Uani 1 1 d . . . . .
H20A H 0.643587 0.731160 1.052242 0.063 Uiso 1 1 calc R U . . .
H20B H 0.735324 0.754592 0.948602 0.063 Uiso 1 1 calc R U . . .
H20C H 0.614706 0.626221 0.940817 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6925(4) 0.9364(3) 0.8934(3) 0.0483(8) Uani 1 1 d . . . . .
H21A H 0.696405 1.020406 0.927464 0.072 Uiso 1 1 calc R U . . .
H21B H 0.722919 0.929115 0.818274 0.072 Uiso 1 1 calc R U . . .
H21C H 0.769237 0.909675 0.938096 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4165(6) 1.0092(3) 0.8036(3) 0.0568(10) Uani 1 1 d . . . . .
H22A H 0.411657 1.076041 0.865198 0.085 Uiso 1 1 calc R U . . .
H22B H 0.332701 1.000619 0.742048 0.085 Uiso 1 1 calc R U . . .
H22C H 0.524679 1.025231 0.778831 0.085 Uiso 1 1 calc R U . . .
P1 P 0.96650(9) 0.19358(6) 0.77612(6) 0.03435(17) Uani 1 1 d D . . . .
F11 F 1.0708(6) 0.3213(3) 0.8468(3) 0.0841(16) Uani 0.782(7) 1 d D . P A 1
F12 F 0.8716(5) 0.0599(3) 0.7129(2) 0.0657(11) Uani 0.782(7) 1 d D . P A 1
F13 F 0.8026(4) 0.2191(4) 0.8128(4) 0.0740(14) Uani 0.782(7) 1 d D . P A 1
F14 F 1.1308(4) 0.1603(5) 0.7434(3) 0.0688(12) Uani 0.782(7) 1 d D . P A 1
F13A F 0.7761(11) 0.1483(16) 0.7378(14) 0.086(6) Uani 0.218(7) 1 d D U P A 2
F11A F 0.936(3) 0.3231(10) 0.8298(10) 0.087(5) Uani 0.218(7) 1 d D U P A 2
F14A F 1.1514(10) 0.2502(18) 0.7813(15) 0.087(6) Uani 0.218(7) 1 d D U P A 2
F12A F 0.984(3) 0.0792(12) 0.6936(11) 0.101(6) Uani 0.218(7) 1 d D U P A 2
F15 F 0.9486(3) 0.2409(2) 0.66732(18) 0.0634(6) Uani 1 1 d D . . . .
F16 F 0.9864(2) 0.14609(18) 0.88500(16) 0.0544(5) Uani 1 1 d 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 N1 2.1021(19) . ?
Ru1 N2 2.109(2) . ?
Ru1 C14 2.188(2) . ?
Ru1 C15 2.205(2) . ?
Ru1 C11 2.222(2) . ?
Ru1 C12 2.228(2) . ?
Ru1 C16 2.232(2) . ?
Ru1 C13 2.245(2) . ?
Ru1 Cl1 2.3809(6) . ?
F1 C2 1.341(3) . ?
F2 C9 1.348(3) . ?
N1 C1 1.343(3) . ?
N1 C5 1.354(3) . ?
N2 C10 1.342(3) . ?
N2 C6 1.352(3) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.468(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.418(4) . ?
C11 C12 1.435(4) . ?
C11 C17 1.504(4) . ?
C12 C13 1.403(4) . ?
C12 C18 1.508(4) . ?
C13 C14 1.434(4) . ?
C13 C19 1.512(4) . ?
C14 C15 1.418(4) . ?
C14 C20 1.507(4) . ?
C15 C16 1.436(4) . ?
C15 C21 1.508(4) . ?
C16 C22 1.509(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
P1 F14A 1.546(8) . ?
P1 F12A 1.547(8) . ?
P1 F13 1.567(2) . ?
P1 F13A 1.580(8) . ?
P1 F11 1.583(3) . ?
P1 F12 1.589(3) . ?
P1 F14 1.590(3) . ?
P1 F15 1.593(2) . ?
P1 F16 1.5976(19) . ?
P1 F11A 1.615(8) . ?

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
N1 Ru1 N2 75.93(8) . . ?
N1 Ru1 C14 92.65(8) . . ?
N2 Ru1 C14 116.80(9) . . ?
N1 Ru1 C15 116.51(9) . . ?
N2 Ru1 C15 93.27(8) . . ?
C14 Ru1 C15 37.65(9) . . ?
N1 Ru1 C11 160.69(10) . . ?
N2 Ru1 C11 123.29(9) . . ?
C14 Ru1 C11 80.44(9) . . ?
C15 Ru1 C11 67.87(10) . . ?
N1 Ru1 C12 123.09(9) . . ?
N2 Ru1 C12 160.89(9) . . ?
C14 Ru1 C12 67.76(9) . . ?
C15 Ru1 C12 80.05(9) . . ?
C11 Ru1 C12 37.64(10) . . ?
N1 Ru1 C16 153.64(9) . . ?
N2 Ru1 C16 96.54(9) . . ?
C14 Ru1 C16 67.89(9) . . ?
C15 Ru1 C16 37.77(10) . . ?
C11 Ru1 C16 37.13(10) . . ?
C12 Ru1 C16 67.25(10) . . ?
N1 Ru1 C13 96.79(8) . . ?
N2 Ru1 C13 154.03(9) . . ?
C14 Ru1 C13 37.73(9) . . ?
C15 Ru1 C13 67.34(9) . . ?
C11 Ru1 C13 66.78(9) . . ?
C12 Ru1 C13 36.56(10) . . ?
C16 Ru1 C13 78.86(9) . . ?
N1 Ru1 Cl1 87.47(6) . . ?
N2 Ru1 Cl1 88.61(6) . . ?
C14 Ru1 Cl1 153.84(7) . . ?
C15 Ru1 Cl1 155.69(7) . . ?
C11 Ru1 Cl1 90.92(7) . . ?
C12 Ru1 Cl1 90.36(7) . . ?
C16 Ru1 Cl1 117.93(7) . . ?
C13 Ru1 Cl1 116.28(7) . . ?
C1 N1 C5 118.8(2) . . ?
C1 N1 Ru1 124.73(16) . . ?
C5 N1 Ru1 116.25(16) . . ?
C10 N2 C6 118.7(2) . . ?
C10 N2 Ru1 125.13(17) . . ?
C6 N2 Ru1 116.06(16) . . ?
N1 C1 C2 120.2(2) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
F1 C2 C3 119.8(2) . . ?
F1 C2 C1 118.1(2) . . ?
C3 C2 C1 122.2(2) . . ?
C2 C3 C4 117.1(2) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C6 114.4(2) . . ?
C4 C5 C6 123.8(2) . . ?
N2 C6 C7 121.7(2) . . ?
N2 C6 C5 114.7(2) . . ?
C7 C6 C5 123.6(2) . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 116.7(2) . . ?
C9 C8 H8 121.6 . . ?
C7 C8 H8 121.6 . . ?
F2 C9 C8 119.5(2) . . ?
F2 C9 C10 118.0(3) . . ?
C8 C9 C10 122.4(2) . . ?
N2 C10 C9 120.6(2) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C16 C11 C12 119.9(2) . . ?
C16 C11 C17 120.4(3) . . ?
C12 C11 C17 119.7(3) . . ?
C16 C11 Ru1 71.82(14) . . ?
C12 C11 Ru1 71.40(13) . . ?
C17 C11 Ru1 129.3(2) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 C18 118.8(3) . . ?
C11 C12 C18 121.2(3) . . ?
C13 C12 Ru1 72.40(14) . . ?
C11 C12 Ru1 70.96(14) . . ?
C18 C12 Ru1 128.70(19) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 C19 119.7(2) . . ?
C14 C13 C19 119.9(2) . . ?
C12 C13 Ru1 71.04(14) . . ?
C14 C13 Ru1 68.98(13) . . ?
C19 C13 Ru1 134.62(18) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 C20 120.5(2) . . ?
C13 C14 C20 119.7(2) . . ?
C15 C14 Ru1 71.84(14) . . ?
C13 C14 Ru1 73.30(13) . . ?
C20 C14 Ru1 126.78(18) . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 C21 121.3(3) . . ?
C16 C15 C21 119.0(3) . . ?
C14 C15 Ru1 70.51(13) . . ?
C16 C15 Ru1 72.11(14) . . ?
C21 C15 Ru1 130.13(19) . . ?
C11 C16 C15 120.0(2) . . ?
C11 C16 C22 120.3(3) . . ?
C15 C16 C22 119.7(3) . . ?
C11 C16 Ru1 71.06(14) . . ?
C15 C16 Ru1 70.12(13) . . ?
C22 C16 Ru1 132.43(19) . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F14A P1 F12A 89.6(11) . . ?
F14A P1 F13A 162.9(7) . . ?
F12A P1 F13A 87.5(10) . . ?
F13 P1 F11 92.4(3) . . ?
F13 P1 F12 90.2(2) . . ?
F11 P1 F12 174.3(2) . . ?
F13 P1 F14 175.90(19) . . ?
F11 P1 F14 89.4(2) . . ?
F12 P1 F14 87.7(2) . . ?
F14A P1 F15 84.9(5) . . ?
F12A P1 F15 83.8(5) . . ?
F13 P1 F15 93.29(14) . . ?
F13A P1 F15 78.0(5) . . ?
F11 P1 F15 92.23(17) . . ?
F12 P1 F15 92.66(15) . . ?
F14 P1 F15 90.33(13) . . ?
F14A P1 F16 94.5(5) . . ?
F12A P1 F16 96.0(5) . . ?
F13 P1 F16 87.32(15) . . ?
F13A P1 F16 102.5(5) . . ?
F11 P1 F16 87.62(16) . . ?
F12 P1 F16 87.45(14) . . ?
F14 P1 F16 89.06(14) . . ?
F15 P1 F16 179.38(12) . . ?
F14A P1 F11A 91.2(10) . . ?
F12A P1 F11A 163.6(7) . . ?
F13A P1 F11A 86.9(9) . . ?
F15 P1 F11A 80.0(5) . . ?
F16 P1 F11A 100.3(5) . . ?

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
C5 N1 C1 C2 3.9(4) . . . . ?
Ru1 N1 C1 C2 -170.76(19) . . . . ?
N1 C1 C2 F1 179.4(2) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
F1 C2 C3 C4 177.9(2) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C1 N1 C5 C4 -4.8(3) . . . . ?
Ru1 N1 C5 C4 170.34(18) . . . . ?
C1 N1 C5 C6 171.9(2) . . . . ?
Ru1 N1 C5 C6 -13.1(3) . . . . ?
C3 C4 C5 N1 2.0(4) . . . . ?
C3 C4 C5 C6 -174.2(2) . . . . ?
C10 N2 C6 C7 3.4(4) . . . . ?
Ru1 N2 C6 C7 -172.66(19) . . . . ?
C10 N2 C6 C5 -172.6(2) . . . . ?
Ru1 N2 C6 C5 11.4(3) . . . . ?
N1 C5 C6 N2 1.1(3) . . . . ?
C4 C5 C6 N2 177.6(2) . . . . ?
N1 C5 C6 C7 -174.8(2) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
N2 C6 C7 C8 -0.1(4) . . . . ?
C5 C6 C7 C8 175.6(2) . . . . ?
C6 C7 C8 C9 -2.5(4) . . . . ?
C7 C8 C9 F2 -177.6(3) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C6 N2 C10 C9 -4.0(4) . . . . ?
Ru1 N2 C10 C9 171.6(2) . . . . ?
F2 C9 C10 N2 -179.0(2) . . . . ?
C8 C9 C10 N2 1.4(4) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C17 C11 C12 C13 -179.4(2) . . . . ?
Ru1 C11 C12 C13 55.3(2) . . . . ?
C16 C11 C12 C18 -179.4(2) . . . . ?
C17 C11 C12 C18 0.9(4) . . . . ?
Ru1 C11 C12 C18 -124.4(2) . . . . ?
C16 C11 C12 Ru1 -55.0(2) . . . . ?
C17 C11 C12 Ru1 125.3(3) . . . . ?
C11 C12 C13 C14 -4.5(3) . . . . ?
C18 C12 C13 C14 175.2(2) . . . . ?
Ru1 C12 C13 C14 50.1(2) . . . . ?
C11 C12 C13 C19 174.1(2) . . . . ?
C18 C12 C13 C19 -6.2(4) . . . . ?
Ru1 C12 C13 C19 -131.2(2) . . . . ?
C11 C12 C13 Ru1 -54.7(2) . . . . ?
C18 C12 C13 Ru1 125.0(2) . . . . ?
C12 C13 C14 C15 5.8(3) . . . . ?
C19 C13 C14 C15 -172.8(2) . . . . ?
Ru1 C13 C14 C15 56.85(19) . . . . ?
C12 C13 C14 C20 -174.3(2) . . . . ?
C19 C13 C14 C20 7.1(3) . . . . ?
Ru1 C13 C14 C20 -123.3(2) . . . . ?
C12 C13 C14 Ru1 -51.1(2) . . . . ?
C19 C13 C14 Ru1 130.3(2) . . . . ?
C13 C14 C15 C16 -2.8(3) . . . . ?
C20 C14 C15 C16 177.3(2) . . . . ?
Ru1 C14 C15 C16 54.7(2) . . . . ?
C13 C14 C15 C21 176.6(2) . . . . ?
C20 C14 C15 C21 -3.2(4) . . . . ?
Ru1 C14 C15 C21 -125.8(2) . . . . ?
C13 C14 C15 Ru1 -57.56(19) . . . . ?
C20 C14 C15 Ru1 122.6(2) . . . . ?
C12 C11 C16 C15 2.6(4) . . . . ?
C17 C11 C16 C15 -177.6(2) . . . . ?
Ru1 C11 C16 C15 -52.2(2) . . . . ?
C12 C11 C16 C22 -176.4(2) . . . . ?
C17 C11 C16 C22 3.3(4) . . . . ?
Ru1 C11 C16 C22 128.7(2) . . . . ?
C12 C11 C16 Ru1 54.8(2) . . . . ?
C17 C11 C16 Ru1 -125.5(3) . . . . ?
C14 C15 C16 C11 -1.4(3) . . . . ?
C21 C15 C16 C11 179.2(2) . . . . ?
Ru1 C15 C16 C11 52.6(2) . . . . ?
C14 C15 C16 C22 177.7(2) . . . . ?
C21 C15 C16 C22 -1.8(4) . . . . ?
Ru1 C15 C16 C22 -128.3(2) . . . . ?
C14 C15 C16 Ru1 -54.0(2) . . . . ?
C21 C15 C16 Ru1 126.5(2) . . . . ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1867663'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             "Michael O'Neill"
_cambridge_user_crsid            ma374
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             MON-096
_cambridge_data_id               PB1305
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 Cl F2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C20 H20 Cl F8 N2 P Ru'
_chemical_formula_weight         607.87
_chemical_absolute_configuration ad

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'
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   12.0020(2)
_cell_length_b                   13.7944(2)
_cell_length_c                   13.2815(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2198.89(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    15211
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      33.73

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.986
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24942
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.702
_diffrn_reflns_theta_max         33.697
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8467
_reflns_number_gt                7460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_max     0.931
_reflns_Friedel_fraction_full    0.962

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.030(14)
_refine_ls_abs_structure_details 
;
Flack x determined using 3197 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         8467
_refine_ls_number_parameters     301
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.071

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 0.63138(2) 0.76161(2) 0.17341(3) 0.01966(5) Uani 1 1 d . . . . .
Cl1 Cl 0.72228(5) 0.71310(5) 0.32536(5) 0.02892(12) Uani 1 1 d . . . . .
F1 F 0.93981(17) 0.55290(17) -0.02690(15) 0.0474(5) Uani 1 1 d . . . . .
F2 F 0.26340(16) 0.60955(18) 0.34229(15) 0.0477(5) Uani 1 1 d . . . . .
N1 N 0.70475(18) 0.63691(17) 0.11276(16) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.51939(17) 0.65239(17) 0.21325(16) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.4861(3) 0.7197(3) -0.0835(3) 0.0444(8) Uani 1 1 d . . . . .
H1A H 0.514333 0.666709 -0.041466 0.067 Uiso 1 1 calc R U . . .
H1B H 0.545746 0.742916 -0.127769 0.067 Uiso 1 1 calc R U . . .
H1C H 0.423732 0.696242 -0.124380 0.067 Uiso 1 1 calc R U . . .
C2 C 0.4464(2) 0.8028(2) -0.0161(2) 0.0341(6) Uani 1 1 d . . . . .
H2 H 0.381514 0.778755 0.023952 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4064(3) 0.8884(4) -0.0793(3) 0.0565(11) Uani 1 1 d . . . . .
H3A H 0.385252 0.941990 -0.034845 0.085 Uiso 1 1 calc R U . . .
H3B H 0.341814 0.868607 -0.119514 0.085 Uiso 1 1 calc R U . . .
H3C H 0.466487 0.909495 -0.124236 0.085 Uiso 1 1 calc R U . . .
C4 C 0.6483(2) 0.8413(2) 0.0331(2) 0.0267(5) Uani 1 1 d . . . . .
H4 H 0.672672 0.817416 -0.030269 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5338(2) 0.83836(19) 0.0573(2) 0.0268(5) Uani 1 1 d . . . . .
C6 C 0.5021(2) 0.8721(2) 0.1540(2) 0.0304(6) Uani 1 1 d . . . . .
H6 H 0.425504 0.871568 0.171944 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5804(2) 0.9063(2) 0.2241(2) 0.0322(6) Uani 1 1 d . . . . .
H7 H 0.556453 0.925541 0.289243 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6955(2) 0.9123(2) 0.1982(2) 0.0312(6) Uani 1 1 d . . . . .
C9 C 0.7282(2) 0.8795(2) 0.1023(2) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.804452 0.882729 0.083335 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7796(3) 0.9492(2) 0.2718(3) 0.0416(7) Uani 1 1 d . . . . .
H10A H 0.787570 1.019517 0.263951 0.062 Uiso 1 1 calc R U . . .
H10B H 0.851522 0.917820 0.259229 0.062 Uiso 1 1 calc R U . . .
H10C H 0.754881 0.934492 0.340421 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8009(2) 0.6367(2) 0.0599(2) 0.0275(5) Uani 1 1 d . . . . .
H11 H 0.838919 0.695799 0.047035 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8435(3) 0.5503(3) 0.0246(2) 0.0339(6) Uani 1 1 d . . . . .
C13 C 0.7911(3) 0.4632(2) 0.0408(2) 0.0364(7) Uani 1 1 d . . . . .
H13 H 0.820835 0.404447 0.014764 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6931(2) 0.4638(2) 0.0966(2) 0.0333(6) Uani 1 1 d . . . . .
H14 H 0.654539 0.405140 0.110238 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6526(2) 0.5517(2) 0.1322(2) 0.0252(5) Uani 1 1 d . . . . .
C16 C 0.5508(2) 0.56026(19) 0.19261(18) 0.0249(5) Uani 1 1 d . . . . .
C17 C 0.4904(2) 0.4810(2) 0.2279(2) 0.0322(6) Uani 1 1 d . . . . .
H17 H 0.516090 0.416964 0.215380 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3925(2) 0.4959(2) 0.2814(2) 0.0346(6) Uani 1 1 d . . . . .
H18 H 0.349484 0.443298 0.306249 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3613(2) 0.5897(3) 0.2964(2) 0.0318(6) Uani 1 1 d . . . . .
C20 C 0.4253(2) 0.6675(2) 0.2660(2) 0.0301(5) Uani 1 1 d . . . . .
H20 H 0.402944 0.731641 0.282288 0.036 Uiso 1 1 calc R U . . .
P1 P 0.59304(8) 0.17317(7) 0.06308(9) 0.0482(2) Uani 1 1 d . . . . .
F3 F 0.5239(3) 0.1020(2) 0.1335(3) 0.1151(18) Uani 1 1 d . . . . .
F4 F 0.4872(3) 0.1798(3) -0.0089(3) 0.1079(14) Uani 1 1 d . . . . .
F5 F 0.5409(3) 0.2618(2) 0.1237(3) 0.0808(11) Uani 1 1 d . . . . .
F6 F 0.6954(3) 0.1646(5) 0.1322(4) 0.161(3) Uani 1 1 d . . . . .
F7 F 0.6375(4) 0.0863(3) -0.0017(5) 0.149(2) Uani 1 1 d . . . . .
F8 F 0.6597(3) 0.2453(2) -0.0064(3) 0.0698(9) 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 N2 2.087(2) . ?
Ru1 N1 2.094(2) . ?
Ru1 C4 2.173(3) . ?
Ru1 C6 2.190(3) . ?
Ru1 C7 2.193(3) . ?
Ru1 C5 2.207(3) . ?
Ru1 C9 2.210(3) . ?
Ru1 C8 2.241(3) . ?
Ru1 Cl1 2.3898(7) . ?
F1 C12 1.344(4) . ?
F2 C19 1.351(3) . ?
N1 C11 1.350(3) . ?
N1 C15 1.356(4) . ?
N2 C20 1.345(3) . ?
N2 C16 1.354(3) . ?
C1 C2 1.531(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.513(4) . ?
C2 C3 1.526(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.412(4) . ?
C4 C9 1.429(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(4) . ?
C6 C7 1.404(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.426(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(4) . ?
C8 C10 1.494(4) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.468(4) . ?
C16 C17 1.393(4) . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C20 H20 0.9500 . ?
P1 F6 1.539(4) . ?
P1 F7 1.569(4) . ?
P1 F8 1.576(3) . ?
P1 F3 1.589(3) . ?
P1 F5 1.592(3) . ?
P1 F4 1.592(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
N2 Ru1 N1 77.02(9) . . ?
N2 Ru1 C4 130.00(10) . . ?
N1 Ru1 C4 92.65(10) . . ?
N2 Ru1 C6 94.36(10) . . ?
N1 Ru1 C6 145.54(10) . . ?
C4 Ru1 C6 67.25(10) . . ?
N2 Ru1 C7 113.54(10) . . ?
N1 Ru1 C7 169.44(10) . . ?
C4 Ru1 C7 80.15(11) . . ?
C6 Ru1 C7 37.35(11) . . ?
N2 Ru1 C5 100.47(9) . . ?
N1 Ru1 C5 110.39(9) . . ?
C4 Ru1 C5 37.61(9) . . ?
C6 Ru1 C5 37.63(10) . . ?
C7 Ru1 C5 68.27(11) . . ?
N2 Ru1 C9 167.92(10) . . ?
N1 Ru1 C9 102.64(10) . . ?
C4 Ru1 C9 38.04(10) . . ?
C6 Ru1 C9 79.07(11) . . ?
C7 Ru1 C9 66.96(11) . . ?
C5 Ru1 C9 68.14(10) . . ?
N2 Ru1 C8 148.59(10) . . ?
N1 Ru1 C8 132.40(10) . . ?
C4 Ru1 C8 67.96(11) . . ?
C6 Ru1 C8 67.35(11) . . ?
C7 Ru1 C8 37.50(11) . . ?
C5 Ru1 C8 80.79(10) . . ?
C9 Ru1 C8 36.86(11) . . ?
N2 Ru1 Cl1 82.98(6) . . ?
N1 Ru1 Cl1 84.42(6) . . ?
C4 Ru1 Cl1 145.40(7) . . ?
C6 Ru1 Cl1 128.15(8) . . ?
C7 Ru1 Cl1 97.08(9) . . ?
C5 Ru1 Cl1 165.18(8) . . ?
C9 Ru1 Cl1 109.07(8) . . ?
C8 Ru1 Cl1 88.80(8) . . ?
C11 N1 C15 119.4(2) . . ?
C11 N1 Ru1 124.1(2) . . ?
C15 N1 Ru1 116.43(17) . . ?
C20 N2 C16 119.0(2) . . ?
C20 N2 Ru1 124.13(19) . . ?
C16 N2 Ru1 116.57(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C2 C3 108.8(3) . . ?
C5 C2 C1 113.8(2) . . ?
C3 C2 C1 110.8(3) . . ?
C5 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 121.2(3) . . ?
C5 C4 Ru1 72.52(15) . . ?
C9 C4 Ru1 72.41(15) . . ?
C5 C4 H4 119.4 . . ?
C9 C4 H4 119.4 . . ?
Ru1 C4 H4 127.8 . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C2 122.5(3) . . ?
C6 C5 C2 120.3(2) . . ?
C4 C5 Ru1 69.88(15) . . ?
C6 C5 Ru1 70.53(15) . . ?
C2 C5 Ru1 131.5(2) . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 Ru1 71.44(15) . . ?
C5 C6 Ru1 71.84(15) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
Ru1 C6 H6 130.6 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 Ru1 71.20(16) . . ?
C8 C7 Ru1 73.08(15) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
Ru1 C7 H7 128.2 . . ?
C9 C8 C7 118.0(3) . . ?
C9 C8 C10 120.9(3) . . ?
C7 C8 C10 121.1(3) . . ?
C9 C8 Ru1 70.37(16) . . ?
C7 C8 Ru1 69.41(15) . . ?
C10 C8 Ru1 130.1(2) . . ?
C8 C9 C4 120.9(3) . . ?
C8 C9 Ru1 72.76(17) . . ?
C4 C9 Ru1 69.55(15) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
Ru1 C9 H9 130.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 119.7(3) . . ?
N1 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
F1 C12 C13 119.8(3) . . ?
F1 C12 C11 118.0(3) . . ?
C13 C12 C11 122.2(3) . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N1 C15 C14 122.1(3) . . ?
N1 C15 C16 114.7(2) . . ?
C14 C15 C16 123.2(3) . . ?
N2 C16 C17 121.6(2) . . ?
N2 C16 C15 114.7(2) . . ?
C17 C16 C15 123.7(3) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 116.7(3) . . ?
C19 C18 H18 121.7 . . ?
C17 C18 H18 121.7 . . ?
F2 C19 C18 119.8(3) . . ?
F2 C19 C20 117.3(3) . . ?
C18 C19 C20 122.8(3) . . ?
N2 C20 C19 120.0(3) . . ?
N2 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
F6 P1 F7 89.8(3) . . ?
F6 P1 F8 89.6(2) . . ?
F7 P1 F8 89.3(2) . . ?
F6 P1 F3 91.1(2) . . ?
F7 P1 F3 91.6(2) . . ?
F8 P1 F3 178.85(19) . . ?
F6 P1 F5 94.1(3) . . ?
F7 P1 F5 176.1(3) . . ?
F8 P1 F5 90.63(18) . . ?
F3 P1 F5 88.38(19) . . ?
F6 P1 F4 178.9(3) . . ?
F7 P1 F4 89.2(3) . . ?
F8 P1 F4 91.0(2) . . ?
F3 P1 F4 88.4(2) . . ?
F5 P1 F4 86.9(2) . . ?

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
C9 C4 C5 C6 -1.9(4) . . . . ?
Ru1 C4 C5 C6 54.0(2) . . . . ?
C9 C4 C5 C2 177.0(3) . . . . ?
Ru1 C4 C5 C2 -127.1(3) . . . . ?
C9 C4 C5 Ru1 -55.9(2) . . . . ?
C3 C2 C5 C4 -89.0(4) . . . . ?
C1 C2 C5 C4 35.1(4) . . . . ?
C3 C2 C5 C6 89.9(3) . . . . ?
C1 C2 C5 C6 -146.1(3) . . . . ?
C3 C2 C5 Ru1 179.9(2) . . . . ?
C1 C2 C5 Ru1 -56.0(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C2 C5 C6 C7 -179.6(3) . . . . ?
Ru1 C5 C6 C7 53.0(2) . . . . ?
C4 C5 C6 Ru1 -53.7(2) . . . . ?
C2 C5 C6 Ru1 127.4(2) . . . . ?
C5 C6 C7 C8 2.9(4) . . . . ?
Ru1 C6 C7 C8 56.1(2) . . . . ?
C5 C6 C7 Ru1 -53.2(2) . . . . ?
C6 C7 C8 C9 -2.5(4) . . . . ?
Ru1 C7 C8 C9 52.7(2) . . . . ?
C6 C7 C8 C10 179.6(3) . . . . ?
Ru1 C7 C8 C10 -125.2(3) . . . . ?
C6 C7 C8 Ru1 -55.2(2) . . . . ?
C7 C8 C9 C4 0.0(4) . . . . ?
C10 C8 C9 C4 177.9(3) . . . . ?
Ru1 C8 C9 C4 52.3(2) . . . . ?
C7 C8 C9 Ru1 -52.2(2) . . . . ?
C10 C8 C9 Ru1 125.7(3) . . . . ?
C5 C4 C9 C8 2.2(4) . . . . ?
Ru1 C4 C9 C8 -53.7(2) . . . . ?
C5 C4 C9 Ru1 55.9(2) . . . . ?
C15 N1 C11 C12 1.3(4) . . . . ?
Ru1 N1 C11 C12 178.8(2) . . . . ?
N1 C11 C12 F1 -179.4(2) . . . . ?
N1 C11 C12 C13 0.4(4) . . . . ?
F1 C12 C13 C14 178.4(3) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C11 N1 C15 C14 -2.0(4) . . . . ?
Ru1 N1 C15 C14 -179.7(2) . . . . ?
C11 N1 C15 C16 178.3(2) . . . . ?
Ru1 N1 C15 C16 0.6(3) . . . . ?
C13 C14 C15 N1 1.0(4) . . . . ?
C13 C14 C15 C16 -179.3(2) . . . . ?
C20 N2 C16 C17 -2.5(4) . . . . ?
Ru1 N2 C16 C17 171.09(19) . . . . ?
C20 N2 C16 C15 178.2(2) . . . . ?
Ru1 N2 C16 C15 -8.2(3) . . . . ?
N1 C15 C16 N2 4.9(3) . . . . ?
C14 C15 C16 N2 -174.7(2) . . . . ?
N1 C15 C16 C17 -174.3(2) . . . . ?
C14 C15 C16 C17 6.0(4) . . . . ?
N2 C16 C17 C18 3.2(4) . . . . ?
C15 C16 C17 C18 -177.6(2) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 F2 175.9(3) . . . . ?
C17 C18 C19 C20 -3.7(4) . . . . ?
C16 N2 C20 C19 -1.3(4) . . . . ?
Ru1 N2 C20 C19 -174.4(2) . . . . ?
F2 C19 C20 N2 -175.0(3) . . . . ?
C18 C19 C20 N2 4.6(4) . . . . ?

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1867668'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Amzer Muzani bin Maarof'
_cambridge_user_crsid            amb254
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AMB-010
_cambridge_data_id               PB_B1_0004
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 Cl F2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C22 H24 Cl F8 N2 P Ru'
_chemical_formula_weight         635.92
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   18.4489(5)
_cell_length_b                   7.8290(2)
_cell_length_c                   16.0806(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2322.62(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8835
_cell_measurement_theta_min      4.79
_cell_measurement_theta_max      66.93

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.912
_shelx_estimated_absorpt_T_min   0.144
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14417
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.794
_diffrn_reflns_theta_max         66.929
_diffrn_reflns_theta_full        66.929
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.917
_reflns_number_total             3794
_reflns_number_gt                3493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.831
_reflns_Friedel_fraction_full    0.831

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_abs_structure_details 
;
Flack x determined using 1397 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         3794
_refine_ls_number_parameters     322
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.067

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 0.78489(2) 0.53092(4) 0.46977(3) 0.01538(9) Uani 1 1 d . . . . .
Cl1 Cl 0.72527(6) 0.25955(15) 0.47923(14) 0.0335(4) Uani 1 1 d . . . . .
N1 N 0.7930(2) 0.4964(5) 0.3421(3) 0.0214(10) Uani 1 1 d . . . . .
N2 N 0.8829(2) 0.4019(5) 0.4526(3) 0.0183(10) Uani 1 1 d . . . . .
F1 F 0.9319(2) 0.4225(5) 0.1894(2) 0.0480(10) Uani 1 1 d . . . . .
F2 F 1.02184(18) 0.3996(5) 0.2980(2) 0.0447(10) Uani 1 1 d . . . . .
C1 C 0.8136(3) 0.6598(7) 0.5904(4) 0.0254(12) Uani 1 1 d . . . . .
C2 C 0.7406(3) 0.6123(7) 0.5924(4) 0.0255(12) Uani 1 1 d . . . . .
C3 C 0.6914(3) 0.6652(7) 0.5278(4) 0.0255(12) Uani 1 1 d . . . . .
C4 C 0.7177(3) 0.7700(6) 0.4629(6) 0.0260(12) Uani 1 1 d . . . . .
C5 C 0.7937(3) 0.8091(6) 0.4581(5) 0.0259(13) Uani 1 1 d . . . . .
C6 C 0.8416(3) 0.7529(7) 0.5212(4) 0.0246(12) Uani 1 1 d . . . . .
C7 C 0.8620(4) 0.6157(9) 0.6630(4) 0.0476(18) Uani 1 1 d . . . . .
H7A H 0.849510 0.687960 0.710647 0.071 Uiso 1 1 calc R U . . .
H7B H 0.912706 0.635136 0.647512 0.071 Uiso 1 1 calc R U . . .
H7C H 0.855213 0.495390 0.677914 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7110(4) 0.5049(10) 0.6629(6) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.674371 0.570391 0.693431 0.077 Uiso 1 1 calc R U . . .
H8B H 0.750532 0.473661 0.700611 0.077 Uiso 1 1 calc R U . . .
H8C H 0.688843 0.401024 0.640242 0.077 Uiso 1 1 calc R U . . .
C9 C 0.6129(3) 0.6117(9) 0.5309(5) 0.0475(19) Uani 1 1 d . . . . .
H9A H 0.584595 0.699491 0.559774 0.071 Uiso 1 1 calc R U . . .
H9B H 0.608704 0.503145 0.560836 0.071 Uiso 1 1 calc R U . . .
H9C H 0.594475 0.597870 0.474171 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6677(4) 0.8442(8) 0.3983(5) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.654799 0.961318 0.413903 0.074 Uiso 1 1 calc R U . . .
H10B H 0.623614 0.774628 0.394859 0.074 Uiso 1 1 calc R U . . .
H10C H 0.692059 0.844858 0.344175 0.074 Uiso 1 1 calc R U . . .
C11 C 0.8218(4) 0.9104(8) 0.3855(4) 0.0476(19) Uani 1 1 d . . . . .
H11A H 0.794135 1.016780 0.380423 0.071 Uiso 1 1 calc R U . . .
H11B H 0.816463 0.843323 0.334419 0.071 Uiso 1 1 calc R U . . .
H11C H 0.873116 0.937227 0.394331 0.071 Uiso 1 1 calc R U . . .
C12 C 0.9213(3) 0.7901(9) 0.5142(4) 0.0435(17) Uani 1 1 d . . . . .
H12A H 0.930641 0.907919 0.531750 0.065 Uiso 1 1 calc R U . . .
H12B H 0.936733 0.775403 0.456299 0.065 Uiso 1 1 calc R U . . .
H12C H 0.948411 0.711326 0.549848 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7367(3) 0.5206(8) 0.2913(4) 0.0293(14) Uani 1 1 d . . . . .
H13 H 0.689890 0.534754 0.314806 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7438(4) 0.5260(8) 0.2061(4) 0.0360(14) Uani 1 1 d . . . . .
H14 H 0.703114 0.547728 0.171565 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8113(4) 0.4992(7) 0.1724(4) 0.0350(14) Uani 1 1 d . . . . .
H15 H 0.818634 0.506871 0.114013 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8684(3) 0.4609(8) 0.2249(4) 0.0288(12) Uani 1 1 d . . . . .
C17 C 0.8605(3) 0.4610(7) 0.3105(3) 0.0211(11) Uani 1 1 d . . . . .
C18 C 0.9129(3) 0.4135(6) 0.3761(3) 0.0192(11) Uani 1 1 d . . . . .
C19 C 0.9863(3) 0.3733(7) 0.3693(4) 0.0270(12) Uani 1 1 d . . . . .
C20 C 1.0253(3) 0.3077(8) 0.4336(4) 0.0347(15) Uani 1 1 d . . . . .
H20 H 1.074956 0.279254 0.426623 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9917(3) 0.2832(8) 0.5089(4) 0.0337(14) Uani 1 1 d . . . . .
H21 H 1.016687 0.233065 0.554378 0.040 Uiso 1 1 calc R U . . .
C22 C 0.9198(3) 0.3342(7) 0.5163(4) 0.0281(12) Uani 1 1 d . . . . .
H22 H 0.896072 0.320484 0.568274 0.034 Uiso 1 1 calc R U . . .
P1 P 0.48777(7) 0.40702(19) 0.75051(10) 0.0253(3) Uani 1 1 d . . . . .
F11 F 0.4262(2) 0.2771(5) 0.7231(3) 0.0521(10) Uani 1 1 d . . . . .
F12 F 0.5492(2) 0.5397(5) 0.7784(3) 0.0468(11) Uani 1 1 d . . . . .
F13 F 0.5473(2) 0.3008(7) 0.7002(3) 0.0735(15) Uani 1 1 d . . . . .
F14 F 0.5047(3) 0.2894(6) 0.8277(3) 0.0757(16) Uani 1 1 d . . . . .
F15 F 0.4304(2) 0.5112(7) 0.8014(4) 0.0818(19) Uani 1 1 d . . . . .
F16 F 0.4728(4) 0.5182(8) 0.6715(4) 0.0846(19) 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 N1 2.076(5) . ?
Ru1 N2 2.090(4) . ?
Ru1 C6 2.191(5) . ?
Ru1 C5 2.192(5) . ?
Ru1 C3 2.225(5) . ?
Ru1 C2 2.228(5) . ?
Ru1 C4 2.247(5) . ?
Ru1 C1 2.250(5) . ?
Ru1 Cl1 2.3972(12) . ?
N1 C13 1.335(7) . ?
N1 C17 1.373(7) . ?
N2 C22 1.339(7) . ?
N2 C18 1.351(7) . ?
F1 C16 1.338(7) . ?
F2 C19 1.337(6) . ?
C1 C2 1.397(8) . ?
C1 C6 1.428(8) . ?
C1 C7 1.510(8) . ?
C2 C3 1.440(8) . ?
C2 C8 1.513(9) . ?
C3 C4 1.414(10) . ?
C3 C9 1.508(7) . ?
C4 C5 1.437(7) . ?
C4 C10 1.506(9) . ?
C5 C6 1.416(9) . ?
C5 C11 1.503(9) . ?
C6 C12 1.503(7) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.376(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(8) . ?
C17 C18 1.479(7) . ?
C18 C19 1.395(7) . ?
C19 C20 1.360(9) . ?
C20 C21 1.373(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
P1 F16 1.565(5) . ?
P1 F15 1.567(4) . ?
P1 F14 1.576(4) . ?
P1 F11 1.587(4) . ?
P1 F13 1.598(5) . ?
P1 F12 1.602(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
N1 Ru1 N2 75.18(16) . . ?
N1 Ru1 C6 116.24(19) . . ?
N2 Ru1 C6 91.13(17) . . ?
N1 Ru1 C5 92.2(2) . . ?
N2 Ru1 C5 113.86(17) . . ?
C6 Ru1 C5 37.7(2) . . ?
N1 Ru1 C3 122.2(2) . . ?
N2 Ru1 C3 162.66(19) . . ?
C6 Ru1 C3 80.63(19) . . ?
C5 Ru1 C3 67.9(2) . . ?
N1 Ru1 C2 159.89(19) . . ?
N2 Ru1 C2 124.93(19) . . ?
C6 Ru1 C2 67.3(2) . . ?
C5 Ru1 C2 79.6(2) . . ?
C3 Ru1 C2 37.7(2) . . ?
N1 Ru1 C4 95.7(3) . . ?
N2 Ru1 C4 150.83(19) . . ?
C6 Ru1 C4 67.8(2) . . ?
C5 Ru1 C4 37.75(18) . . ?
C3 Ru1 C4 36.8(3) . . ?
C2 Ru1 C4 66.6(3) . . ?
N1 Ru1 C1 153.41(19) . . ?
N2 Ru1 C1 97.30(18) . . ?
C6 Ru1 C1 37.5(2) . . ?
C5 Ru1 C1 67.1(2) . . ?
C3 Ru1 C1 67.0(2) . . ?
C2 Ru1 C1 36.3(2) . . ?
C4 Ru1 C1 78.4(3) . . ?
N1 Ru1 Cl1 88.88(13) . . ?
N2 Ru1 Cl1 88.69(11) . . ?
C6 Ru1 Cl1 153.93(16) . . ?
C5 Ru1 Cl1 156.94(14) . . ?
C3 Ru1 Cl1 92.09(15) . . ?
C2 Ru1 Cl1 91.66(16) . . ?
C4 Ru1 Cl1 119.22(13) . . ?
C1 Ru1 Cl1 116.78(16) . . ?
C13 N1 C17 120.5(5) . . ?
C13 N1 Ru1 122.1(4) . . ?
C17 N1 Ru1 117.2(3) . . ?
C22 N2 C18 121.0(5) . . ?
C22 N2 Ru1 122.0(4) . . ?
C18 N2 Ru1 116.2(3) . . ?
C2 C1 C6 120.2(5) . . ?
C2 C1 C7 119.5(6) . . ?
C6 C1 C7 120.3(6) . . ?
C2 C1 Ru1 71.0(3) . . ?
C6 C1 Ru1 69.0(3) . . ?
C7 C1 Ru1 134.7(4) . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 C8 120.9(6) . . ?
C3 C2 C8 118.2(6) . . ?
C1 C2 Ru1 72.7(3) . . ?
C3 C2 Ru1 71.0(3) . . ?
C8 C2 Ru1 129.5(5) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 C9 121.0(6) . . ?
C2 C3 C9 120.1(6) . . ?
C4 C3 Ru1 72.4(3) . . ?
C2 C3 Ru1 71.2(3) . . ?
C9 C3 Ru1 128.8(4) . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 C10 121.5(5) . . ?
C5 C4 C10 118.6(7) . . ?
C3 C4 Ru1 70.7(3) . . ?
C5 C4 Ru1 69.0(3) . . ?
C10 C4 Ru1 133.9(5) . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 C11 120.4(5) . . ?
C4 C5 C11 119.4(7) . . ?
C6 C5 Ru1 71.1(3) . . ?
C4 C5 Ru1 73.2(3) . . ?
C11 C5 Ru1 128.0(4) . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C12 119.7(5) . . ?
C1 C6 C12 120.8(5) . . ?
C5 C6 Ru1 71.2(3) . . ?
C1 C6 Ru1 73.5(3) . . ?
C12 C6 Ru1 126.4(4) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 122.7(6) . . ?
N1 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 118.3(6) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 118.8(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
F1 C16 C15 117.0(5) . . ?
F1 C16 C17 121.1(5) . . ?
C15 C16 C17 121.8(6) . . ?
N1 C17 C16 117.6(5) . . ?
N1 C17 C18 112.3(4) . . ?
C16 C17 C18 129.8(5) . . ?
N2 C18 C19 116.9(5) . . ?
N2 C18 C17 113.5(4) . . ?
C19 C18 C17 129.5(5) . . ?
F2 C19 C20 116.9(5) . . ?
F2 C19 C18 120.6(5) . . ?
C20 C19 C18 122.6(5) . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 117.8(6) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
N2 C22 C21 122.2(6) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
F16 P1 F15 90.9(4) . . ?
F16 P1 F14 177.5(4) . . ?
F15 P1 F14 91.5(3) . . ?
F16 P1 F11 90.2(3) . . ?
F15 P1 F11 89.7(2) . . ?
F14 P1 F11 89.2(2) . . ?
F16 P1 F13 90.0(3) . . ?
F15 P1 F13 178.9(3) . . ?
F14 P1 F13 87.6(3) . . ?
F11 P1 F13 91.0(3) . . ?
F16 P1 F12 89.5(3) . . ?
F15 P1 F12 89.7(2) . . ?
F14 P1 F12 91.0(2) . . ?
F11 P1 F12 179.3(3) . . ?
F13 P1 F12 89.6(2) . . ?

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
C6 C1 C2 C3 -4.0(8) . . . . ?
C7 C1 C2 C3 174.5(5) . . . . ?
Ru1 C1 C2 C3 -54.3(5) . . . . ?
C6 C1 C2 C8 176.4(6) . . . . ?
C7 C1 C2 C8 -5.1(9) . . . . ?
Ru1 C1 C2 C8 126.2(6) . . . . ?
C6 C1 C2 Ru1 50.3(5) . . . . ?
C7 C1 C2 Ru1 -131.3(5) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C8 C2 C3 C4 178.1(6) . . . . ?
Ru1 C2 C3 C4 -56.5(5) . . . . ?
C1 C2 C3 C9 179.7(5) . . . . ?
C8 C2 C3 C9 -0.7(8) . . . . ?
Ru1 C2 C3 C9 124.7(5) . . . . ?
C1 C2 C3 Ru1 55.0(5) . . . . ?
C8 C2 C3 Ru1 -125.4(6) . . . . ?
C2 C3 C4 C5 5.6(8) . . . . ?
C9 C3 C4 C5 -175.6(6) . . . . ?
Ru1 C3 C4 C5 -50.3(5) . . . . ?
C2 C3 C4 C10 -173.7(6) . . . . ?
C9 C3 C4 C10 5.1(9) . . . . ?
Ru1 C3 C4 C10 130.3(6) . . . . ?
C2 C3 C4 Ru1 55.9(4) . . . . ?
C9 C3 C4 Ru1 -125.3(5) . . . . ?
C3 C4 C5 C6 -4.3(9) . . . . ?
C10 C4 C5 C6 175.1(5) . . . . ?
Ru1 C4 C5 C6 -55.4(5) . . . . ?
C3 C4 C5 C11 175.8(5) . . . . ?
C10 C4 C5 C11 -4.9(9) . . . . ?
Ru1 C4 C5 C11 124.7(5) . . . . ?
C3 C4 C5 Ru1 51.1(5) . . . . ?
C10 C4 C5 Ru1 -129.5(6) . . . . ?
C4 C5 C6 C1 -1.2(8) . . . . ?
C11 C5 C6 C1 178.8(5) . . . . ?
Ru1 C5 C6 C1 -57.6(4) . . . . ?
C4 C5 C6 C12 178.2(5) . . . . ?
C11 C5 C6 C12 -1.9(8) . . . . ?
Ru1 C5 C6 C12 121.8(5) . . . . ?
C4 C5 C6 Ru1 56.4(5) . . . . ?
C11 C5 C6 Ru1 -123.7(5) . . . . ?
C2 C1 C6 C5 5.3(8) . . . . ?
C7 C1 C6 C5 -173.1(5) . . . . ?
Ru1 C1 C6 C5 56.5(4) . . . . ?
C2 C1 C6 C12 -174.0(5) . . . . ?
C7 C1 C6 C12 7.5(8) . . . . ?
Ru1 C1 C6 C12 -122.9(5) . . . . ?
C2 C1 C6 Ru1 -51.1(5) . . . . ?
C7 C1 C6 Ru1 130.4(5) . . . . ?
C17 N1 C13 C14 -5.6(9) . . . . ?
Ru1 N1 C13 C14 169.0(5) . . . . ?
N1 C13 C14 C15 2.4(10) . . . . ?
C13 C14 C15 C16 2.7(9) . . . . ?
C14 C15 C16 F1 174.9(5) . . . . ?
C14 C15 C16 C17 -4.7(9) . . . . ?
C13 N1 C17 C16 3.5(8) . . . . ?
Ru1 N1 C17 C16 -171.3(4) . . . . ?
C13 N1 C17 C18 -171.6(5) . . . . ?
Ru1 N1 C17 C18 13.6(5) . . . . ?
F1 C16 C17 N1 -177.9(5) . . . . ?
C15 C16 C17 N1 1.6(8) . . . . ?
F1 C16 C17 C18 -3.9(9) . . . . ?
C15 C16 C17 C18 175.7(5) . . . . ?
C22 N2 C18 C19 -8.3(7) . . . . ?
Ru1 N2 C18 C19 161.8(4) . . . . ?
C22 N2 C18 C17 169.2(4) . . . . ?
Ru1 N2 C18 C17 -20.7(5) . . . . ?
N1 C17 C18 N2 4.7(6) . . . . ?
C16 C17 C18 N2 -169.6(5) . . . . ?
N1 C17 C18 C19 -178.2(5) . . . . ?
C16 C17 C18 C19 7.5(10) . . . . ?
N2 C18 C19 F2 -172.6(5) . . . . ?
C17 C18 C19 F2 10.4(9) . . . . ?
N2 C18 C19 C20 6.9(8) . . . . ?
C17 C18 C19 C20 -170.1(5) . . . . ?
F2 C19 C20 C21 178.1(5) . . . . ?
C18 C19 C20 C21 -1.4(9) . . . . ?
C19 C20 C21 C22 -2.7(9) . . . . ?
C18 N2 C22 C21 4.4(8) . . . . ?
Ru1 N2 C22 C21 -165.1(4) . . . . ?
C20 C21 C22 N2 1.4(9) . . . . ?

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1867665'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'George Biggs'
_cambridge_user_crsid            gb531
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             gb_018
_cambridge_data_id               PB_K3_0003
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Cl F2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C16 H12 Cl F8 N2 P Ru'
_chemical_formula_weight         551.77

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.0630(5)
_cell_length_b                   8.3719(5)
_cell_length_c                   13.8505(11)
_cell_angle_alpha                104.378(3)
_cell_angle_beta                 95.336(3)
_cell_angle_gamma                96.409(3)
_cell_volume                     892.90(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9015
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.203
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7589
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.533
_diffrn_reflns_theta_max         25.137
_diffrn_reflns_theta_full        25.137
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             3118
_reflns_number_gt                2117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.7281P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3118
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.192

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 0.08845(9) 0.32189(9) 0.22582(6) 0.0323(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0105(2) 0.2805(2) 0.38161(15) 0.0337(5) Uani 1 1 d . . . . .
F1 F 0.3688(7) 0.8831(6) 0.4864(5) 0.0722(18) Uani 1 1 d . . . . .
F2 F 0.6058(6) 0.7467(6) 0.4436(4) 0.0525(14) Uani 1 1 d . . . . .
N1 N 0.1004(8) 0.5733(8) 0.2953(5) 0.0326(17) Uani 1 1 d . . . . .
N2 N 0.3267(8) 0.3824(8) 0.3058(5) 0.0310(16) Uani 1 1 d . . . . .
C1 C -0.0311(11) 0.6566(11) 0.2858(7) 0.044(2) Uani 1 1 d . . . . .
H1 H -0.130058 0.600162 0.242710 0.052 Uiso 1 1 calc R U . . .
C2 C -0.0265(13) 0.8208(12) 0.3365(8) 0.054(3) Uani 1 1 d . . . . .
H2 H -0.118982 0.878487 0.326630 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1143(14) 0.9000(11) 0.4017(8) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.122022 1.014100 0.436671 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2426(12) 0.8115(10) 0.4154(8) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.2403(10) 0.6488(9) 0.3562(6) 0.0314(19) Uani 1 1 d . . . . .
C6 C 0.3771(9) 0.5440(9) 0.3572(6) 0.0265(18) Uani 1 1 d . . . . .
C7 C 0.5434(10) 0.5878(9) 0.3998(6) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.6538(10) 0.4722(11) 0.3970(6) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.767225 0.504470 0.427347 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5936(10) 0.3092(11) 0.3488(7) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.664123 0.225135 0.347040 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4316(10) 0.2690(10) 0.3035(6) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.391811 0.156180 0.269009 0.045 Uiso 1 1 calc R U . . .
C11 C -0.0389(18) 0.3473(16) 0.0862(8) 0.079(4) Uani 1 1 d . . . . .
H11 H -0.079137 0.442411 0.071981 0.095 Uiso 1 1 calc R U . . .
C12 C -0.1458(13) 0.234(2) 0.1228(8) 0.077(4) Uani 1 1 d . . . . .
H12 H -0.257760 0.252377 0.133040 0.092 Uiso 1 1 calc R U . . .
C13 C -0.084(2) 0.0993(18) 0.1426(9) 0.092(5) Uani 1 1 d . . . . .
H13 H -0.155693 0.023918 0.166713 0.110 Uiso 1 1 calc R U . . .
C14 C 0.071(2) 0.0682(13) 0.1300(9) 0.079(4) Uani 1 1 d . . . . .
H14 H 0.107952 -0.028237 0.144236 0.094 Uiso 1 1 calc R U . . .
C15 C 0.1787(14) 0.1769(15) 0.0958(7) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.290717 0.155199 0.088925 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1277(15) 0.3173(13) 0.0711(7) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.200883 0.389267 0.045559 0.074 Uiso 1 1 calc R U . . .
P1 P 0.4929(3) 0.7672(3) 0.1392(2) 0.0473(7) Uani 1 1 d . . . . .
F11 F 0.3042(9) 0.7737(10) 0.1582(7) 0.119(3) Uani 1 1 d . . . . .
F12 F 0.5510(11) 0.8625(9) 0.2529(5) 0.110(3) Uani 1 1 d . . . . .
F13 F 0.4366(9) 0.6724(8) 0.0268(5) 0.092(2) Uani 1 1 d . . . . .
F14 F 0.4890(9) 0.5947(7) 0.1689(5) 0.090(2) Uani 1 1 d . . . . .
F15 F 0.4997(9) 0.9398(7) 0.1124(5) 0.086(2) Uani 1 1 d . . . . .
F16 F 0.6836(7) 0.7574(8) 0.1209(5) 0.0803(19) 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 N2 2.069(7) . ?
Ru1 N1 2.073(6) . ?
Ru1 C15 2.145(10) . ?
Ru1 C11 2.173(10) . ?
Ru1 C16 2.186(10) . ?
Ru1 C14 2.189(11) . ?
Ru1 C13 2.189(11) . ?
Ru1 C12 2.194(10) . ?
Ru1 Cl1 2.397(2) . ?
F1 C4 1.321(10) . ?
F2 C7 1.336(9) . ?
N1 C5 1.335(10) . ?
N1 C1 1.347(10) . ?
N2 C10 1.337(9) . ?
N2 C6 1.359(9) . ?
C1 C2 1.374(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(12) . ?
C5 C6 1.485(10) . ?
C6 C7 1.384(11) . ?
C7 C8 1.382(11) . ?
C8 C9 1.373(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.418(16) . ?
C11 C12 1.427(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.360(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.322(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
P1 F13 1.560(7) . ?
P1 F11 1.573(7) . ?
P1 F15 1.576(6) . ?
P1 F12 1.578(7) . ?
P1 F16 1.589(6) . ?
P1 F14 1.594(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 76.8(2) . . ?
N2 Ru1 C15 92.4(3) . . ?
N1 Ru1 C15 135.9(4) . . ?
N2 Ru1 C11 138.3(5) . . ?
N1 Ru1 C11 92.6(4) . . ?
C15 Ru1 C11 67.4(4) . . ?
N2 Ru1 C16 104.9(4) . . ?
N1 Ru1 C16 103.6(3) . . ?
C15 Ru1 C16 37.6(4) . . ?
C11 Ru1 C16 38.0(4) . . ?
N2 Ru1 C14 107.4(5) . . ?
N1 Ru1 C14 170.9(4) . . ?
C15 Ru1 C14 37.3(5) . . ?
C11 Ru1 C14 78.8(4) . . ?
C16 Ru1 C14 67.6(5) . . ?
N2 Ru1 C13 138.8(6) . . ?
N1 Ru1 C13 143.2(6) . . ?
C15 Ru1 C13 65.4(5) . . ?
C11 Ru1 C13 66.6(5) . . ?
C16 Ru1 C13 79.0(4) . . ?
C14 Ru1 C13 35.2(5) . . ?
N2 Ru1 C12 171.2(4) . . ?
N1 Ru1 C12 109.9(5) . . ?
C15 Ru1 C12 78.8(4) . . ?
C11 Ru1 C12 38.1(5) . . ?
C16 Ru1 C12 68.4(4) . . ?
C14 Ru1 C12 65.1(5) . . ?
C13 Ru1 C12 36.1(5) . . ?
N2 Ru1 Cl1 82.80(18) . . ?
N1 Ru1 Cl1 85.01(19) . . ?
C15 Ru1 Cl1 136.6(3) . . ?
C11 Ru1 Cl1 137.1(4) . . ?
C16 Ru1 Cl1 169.4(3) . . ?
C14 Ru1 Cl1 103.4(4) . . ?
C13 Ru1 Cl1 90.4(4) . . ?
C12 Ru1 Cl1 103.1(3) . . ?
C5 N1 C1 120.3(7) . . ?
C5 N1 Ru1 117.5(5) . . ?
C1 N1 Ru1 122.0(6) . . ?
C10 N2 C6 120.6(7) . . ?
C10 N2 Ru1 121.6(5) . . ?
C6 N2 Ru1 117.8(5) . . ?
N1 C1 C2 121.9(9) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.8(8) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 118.7(9) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
F1 C4 C3 118.1(8) . . ?
F1 C4 C5 120.9(8) . . ?
C3 C4 C5 120.9(9) . . ?
N1 C5 C4 118.7(7) . . ?
N1 C5 C6 114.7(7) . . ?
C4 C5 C6 126.5(8) . . ?
N2 C6 C7 117.5(7) . . ?
N2 C6 C5 112.7(7) . . ?
C7 C6 C5 129.8(7) . . ?
F2 C7 C8 116.8(7) . . ?
F2 C7 C6 120.8(7) . . ?
C8 C7 C6 122.4(7) . . ?
C9 C8 C7 117.5(8) . . ?
C9 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
C10 C9 C8 119.4(8) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 122.4(8) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C16 C11 C12 119.8(11) . . ?
C16 C11 Ru1 71.5(6) . . ?
C12 C11 Ru1 71.7(6) . . ?
C16 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
Ru1 C11 H11 129.0 . . ?
C13 C12 C11 118.6(11) . . ?
C13 C12 Ru1 71.7(7) . . ?
C11 C12 Ru1 70.1(6) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
Ru1 C12 H12 129.8 . . ?
C14 C13 C12 123.2(13) . . ?
C14 C13 Ru1 72.4(7) . . ?
C12 C13 Ru1 72.1(7) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
Ru1 C13 H13 129.8 . . ?
C13 C14 C15 119.7(12) . . ?
C13 C14 Ru1 72.4(8) . . ?
C15 C14 Ru1 69.6(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
Ru1 C14 H14 130.3 . . ?
C14 C15 C16 122.0(11) . . ?
C14 C15 Ru1 73.1(7) . . ?
C16 C15 Ru1 72.8(6) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
Ru1 C15 H15 127.3 . . ?
C15 C16 C11 116.7(10) . . ?
C15 C16 Ru1 69.6(6) . . ?
C11 C16 Ru1 70.5(6) . . ?
C15 C16 H16 121.7 . . ?
C11 C16 H16 121.7 . . ?
Ru1 C16 H16 130.5 . . ?
F13 P1 F11 90.7(5) . . ?
F13 P1 F15 90.9(4) . . ?
F11 P1 F15 90.0(4) . . ?
F13 P1 F12 179.6(4) . . ?
F11 P1 F12 89.6(5) . . ?
F15 P1 F12 89.3(4) . . ?
F13 P1 F16 89.5(4) . . ?
F11 P1 F16 178.9(4) . . ?
F15 P1 F16 91.1(4) . . ?
F12 P1 F16 90.2(4) . . ?
F13 P1 F14 90.5(4) . . ?
F11 P1 F14 90.5(4) . . ?
F15 P1 F14 178.6(4) . . ?
F12 P1 F14 89.4(4) . . ?
F16 P1 F14 88.4(4) . . ?

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
C5 N1 C1 C2 0.7(12) . . . . ?
Ru1 N1 C1 C2 176.2(6) . . . . ?
N1 C1 C2 C3 -2.5(14) . . . . ?
C1 C2 C3 C4 -1.4(14) . . . . ?
C2 C3 C4 F1 -172.5(9) . . . . ?
C2 C3 C4 C5 7.1(14) . . . . ?
C1 N1 C5 C4 4.9(12) . . . . ?
Ru1 N1 C5 C4 -170.8(6) . . . . ?
C1 N1 C5 C6 -178.3(7) . . . . ?
Ru1 N1 C5 C6 6.1(9) . . . . ?
F1 C4 C5 N1 170.7(8) . . . . ?
C3 C4 C5 N1 -8.9(13) . . . . ?
F1 C4 C5 C6 -5.7(14) . . . . ?
C3 C4 C5 C6 174.7(8) . . . . ?
C10 N2 C6 C7 4.9(11) . . . . ?
Ru1 N2 C6 C7 -171.9(6) . . . . ?
C10 N2 C6 C5 -176.5(7) . . . . ?
Ru1 N2 C6 C5 6.7(8) . . . . ?
N1 C5 C6 N2 -8.2(10) . . . . ?
C4 C5 C6 N2 168.4(8) . . . . ?
N1 C5 C6 C7 170.2(8) . . . . ?
C4 C5 C6 C7 -13.3(14) . . . . ?
N2 C6 C7 F2 173.9(7) . . . . ?
C5 C6 C7 F2 -4.4(13) . . . . ?
N2 C6 C7 C8 -4.2(12) . . . . ?
C5 C6 C7 C8 177.5(8) . . . . ?
F2 C7 C8 C9 -177.4(7) . . . . ?
C6 C7 C8 C9 0.7(12) . . . . ?
C7 C8 C9 C10 2.1(12) . . . . ?
C6 N2 C10 C9 -2.2(12) . . . . ?
Ru1 N2 C10 C9 174.4(7) . . . . ?
C8 C9 C10 N2 -1.4(13) . . . . ?
C16 C11 C12 C13 0.2(17) . . . . ?
Ru1 C11 C12 C13 -54.8(10) . . . . ?
C16 C11 C12 Ru1 55.0(9) . . . . ?
C11 C12 C13 C14 0.2(19) . . . . ?
Ru1 C12 C13 C14 -53.8(11) . . . . ?
C11 C12 C13 Ru1 54.0(10) . . . . ?
C12 C13 C14 C15 0.6(19) . . . . ?
Ru1 C13 C14 C15 -53.1(10) . . . . ?
C12 C13 C14 Ru1 53.7(11) . . . . ?
C13 C14 C15 C16 -1.9(17) . . . . ?
Ru1 C14 C15 C16 -56.3(9) . . . . ?
C13 C14 C15 Ru1 54.4(10) . . . . ?
C14 C15 C16 C11 2.2(15) . . . . ?
Ru1 C15 C16 C11 -54.2(8) . . . . ?
C14 C15 C16 Ru1 56.4(9) . . . . ?
C12 C11 C16 C15 -1.3(15) . . . . ?
Ru1 C11 C16 C15 53.7(8) . . . . ?
C12 C11 C16 Ru1 -55.1(9) . . . . ?

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1867670'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'George Biggs'
_cambridge_user_crsid            gb531
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             gb_014
_cambridge_data_id               PB_K3_0001
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Cl F6 N2 Ru +, F6 P -'
_chemical_formula_sum            'C18 H12 Cl F12 N2 P Ru'
_chemical_formula_weight         651.79
_chemical_absolute_configuration ad

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   16.0681(5)
_cell_length_b                   8.0666(3)
_cell_length_c                   15.9972(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2073.48(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5275
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.080
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8837
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.579
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_point_group_measured_fraction_full 0.854
_reflns_number_total             3784
_reflns_number_gt                3098
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.566
_reflns_Friedel_fraction_max     0.596
_reflns_Friedel_fraction_full    0.701

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.4246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_abs_structure_details 
;
Flack x determined using 1018 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         3784
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.126

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 0.59203(3) 0.66607(7) 0.56646(3) 0.01881(15) Uani 1 1 d . . . . .
Cl1 Cl 0.61955(12) 0.9532(3) 0.59141(14) 0.0341(5) Uani 1 1 d . . . . .
F1 F 0.6791(3) 0.8419(6) 0.2404(4) 0.0386(12) Uani 1 1 d . . . . .
F2 F 0.5689(3) 0.8916(6) 0.1681(3) 0.0364(12) Uani 1 1 d . . . . .
F3 F 0.6022(4) 0.6401(7) 0.1959(3) 0.0435(15) Uani 1 1 d . . . . .
F4 F 0.3660(4) 0.8384(7) 0.8311(3) 0.0524(15) Uani 1 1 d . . . . .
F5 F 0.3290(4) 0.5925(7) 0.8083(3) 0.0516(15) Uani 1 1 d . . . . .
F6 F 0.2438(3) 0.7879(8) 0.7845(3) 0.065(2) Uani 1 1 d . . . . .
N1 N 0.5434(4) 0.7477(8) 0.4532(4) 0.0208(14) Uani 1 1 d . . . . .
N2 N 0.4691(3) 0.7278(7) 0.5974(4) 0.0180(13) Uani 1 1 d . . . . .
C1 C 0.4620(5) 0.7935(10) 0.4526(5) 0.0215(18) Uani 1 1 d . . . . .
C2 C 0.4230(5) 0.8487(10) 0.3799(5) 0.0242(18) Uani 1 1 d . . . . .
H2 H 0.366512 0.883542 0.381089 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4674(5) 0.8519(10) 0.3066(5) 0.0280(19) Uani 1 1 d . . . . .
H3 H 0.441521 0.886971 0.256212 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5504(5) 0.8037(10) 0.3065(5) 0.0238(19) Uani 1 1 d . . . . .
C5 C 0.5860(5) 0.7551(9) 0.3816(5) 0.0215(17) Uani 1 1 d . . . . .
H5 H 0.643258 0.725700 0.382042 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5995(5) 0.7961(10) 0.2285(6) 0.0289(18) Uani 1 1 d . . . . .
C7 C 0.4205(4) 0.7844(9) 0.5338(5) 0.0212(17) Uani 1 1 d . . . . .
C8 C 0.3381(4) 0.8293(9) 0.5472(4) 0.0224(19) Uani 1 1 d . . . . .
H8 H 0.305043 0.868704 0.502202 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3045(5) 0.8163(10) 0.6269(5) 0.0277(19) Uani 1 1 d . . . . .
H9 H 0.248172 0.845870 0.637173 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3548(4) 0.7591(11) 0.6914(6) 0.0239(19) Uani 1 1 d . . . . .
C11 C 0.4373(5) 0.7190(10) 0.6752(5) 0.0235(18) Uani 1 1 d . . . . .
H11 H 0.472107 0.684644 0.720029 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3229(5) 0.7472(11) 0.7786(5) 0.028(2) Uani 1 1 d . . . . .
C13 C 0.6092(5) 0.4839(10) 0.6685(5) 0.0267(19) Uani 1 1 d . . . . .
H13 H 0.581072 0.469613 0.720195 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5796(5) 0.4027(10) 0.5943(5) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.530399 0.337594 0.596539 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6223(5) 0.4186(10) 0.5199(5) 0.0263(19) Uani 1 1 d . . . . .
H15 H 0.602501 0.363396 0.471373 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6962(5) 0.5176(11) 0.5150(5) 0.0285(19) Uani 1 1 d . . . . .
H16 H 0.726427 0.524879 0.464078 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7234(4) 0.6035(10) 0.5859(5) 0.027(2) Uani 1 1 d . . . . .
H17 H 0.770437 0.674463 0.582582 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6800(5) 0.5841(11) 0.6635(5) 0.0285(19) Uani 1 1 d . . . . .
H18 H 0.699507 0.639853 0.712048 0.034 Uiso 1 1 calc R U . . .
P1 P 0.40204(15) 0.3180(3) 0.40191(13) 0.0253(6) Uani 1 1 d . . . . .
F11 F 0.4018(3) 0.4251(6) 0.4865(3) 0.0381(13) Uani 1 1 d . . . . .
F12 F 0.4747(3) 0.4322(6) 0.3643(3) 0.0368(12) Uani 1 1 d . . . . .
F13 F 0.4022(3) 0.2123(6) 0.3172(3) 0.0387(14) Uani 1 1 d . . . . .
F14 F 0.4691(3) 0.1966(6) 0.4412(3) 0.0399(13) Uani 1 1 d . . . . .
F15 F 0.3281(3) 0.2036(6) 0.4382(3) 0.0421(14) Uani 1 1 d . . . . .
F16 F 0.3338(3) 0.4403(6) 0.3628(3) 0.0406(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 N1 2.079(6) . ?
Ru1 N2 2.096(6) . ?
Ru1 C14 2.180(8) . ?
Ru1 C15 2.185(8) . ?
Ru1 C17 2.192(6) . ?
Ru1 C18 2.202(8) . ?
Ru1 C13 2.214(8) . ?
Ru1 C16 2.217(8) . ?
Ru1 Cl1 2.391(2) . ?
F1 C6 1.346(9) . ?
F2 C6 1.330(10) . ?
F3 C6 1.364(9) . ?
F4 C12 1.313(10) . ?
F5 C12 1.339(10) . ?
F6 C12 1.317(9) . ?
N1 C5 1.337(10) . ?
N1 C1 1.360(9) . ?
N2 C11 1.348(10) . ?
N2 C7 1.361(9) . ?
C1 C2 1.394(11) . ?
C1 C7 1.462(11) . ?
C2 C3 1.373(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(11) . ?
C4 C6 1.478(12) . ?
C5 H5 0.9500 . ?
C7 C8 1.389(9) . ?
C8 C9 1.389(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(10) . ?
C10 C12 1.489(11) . ?
C11 H11 0.9500 . ?
C13 C18 1.398(11) . ?
C13 C14 1.436(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.433(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.433(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
P1 F14 1.586(5) . ?
P1 F13 1.601(5) . ?
P1 F16 1.602(5) . ?
P1 F12 1.603(5) . ?
P1 F11 1.605(5) . ?
P1 F15 1.612(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
N1 Ru1 N2 77.1(2) . . ?
N1 Ru1 C14 116.9(3) . . ?
N2 Ru1 C14 95.6(3) . . ?
N1 Ru1 C15 94.4(3) . . ?
N2 Ru1 C15 120.5(3) . . ?
C14 Ru1 C15 36.9(3) . . ?
N1 Ru1 C17 123.9(3) . . ?
N2 Ru1 C17 158.2(3) . . ?
C14 Ru1 C17 80.5(3) . . ?
C15 Ru1 C17 67.9(3) . . ?
N1 Ru1 C18 161.9(3) . . ?
N2 Ru1 C18 120.7(3) . . ?
C14 Ru1 C18 67.8(3) . . ?
C15 Ru1 C18 79.8(3) . . ?
C17 Ru1 C18 38.1(3) . . ?
N1 Ru1 C13 154.1(3) . . ?
N2 Ru1 C13 95.8(3) . . ?
C14 Ru1 C13 38.1(3) . . ?
C15 Ru1 C13 67.5(3) . . ?
C17 Ru1 C13 67.8(3) . . ?
C18 Ru1 C13 36.9(3) . . ?
N1 Ru1 C16 97.5(3) . . ?
N2 Ru1 C16 158.0(3) . . ?
C14 Ru1 C16 67.6(3) . . ?
C15 Ru1 C16 38.0(3) . . ?
C17 Ru1 C16 37.0(3) . . ?
C18 Ru1 C16 67.4(3) . . ?
C13 Ru1 C16 79.7(3) . . ?
N1 Ru1 Cl1 84.73(18) . . ?
N2 Ru1 Cl1 84.53(17) . . ?
C14 Ru1 Cl1 157.9(2) . . ?
C15 Ru1 Cl1 154.2(2) . . ?
C17 Ru1 Cl1 91.2(2) . . ?
C18 Ru1 Cl1 93.1(2) . . ?
C13 Ru1 Cl1 119.8(2) . . ?
C16 Ru1 Cl1 116.5(2) . . ?
C5 N1 C1 118.3(7) . . ?
C5 N1 Ru1 124.7(5) . . ?
C1 N1 Ru1 117.0(5) . . ?
C11 N2 C7 119.3(6) . . ?
C11 N2 Ru1 124.2(5) . . ?
C7 N2 Ru1 116.4(5) . . ?
N1 C1 C2 121.7(7) . . ?
N1 C1 C7 114.8(7) . . ?
C2 C1 C7 123.6(7) . . ?
C3 C2 C1 119.0(7) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 C6 119.9(7) . . ?
C3 C4 C6 121.6(8) . . ?
N1 C5 C4 122.9(7) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
F2 C6 F1 107.2(7) . . ?
F2 C6 F3 105.5(7) . . ?
F1 C6 F3 106.1(7) . . ?
F2 C6 C4 113.1(7) . . ?
F1 C6 C4 112.1(8) . . ?
F3 C6 C4 112.3(7) . . ?
N2 C7 C8 121.3(7) . . ?
N2 C7 C1 114.8(6) . . ?
C8 C7 C1 123.9(7) . . ?
C7 C8 C9 119.5(7) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 118.7(7) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 119.6(8) . . ?
C11 C10 C12 119.2(7) . . ?
C9 C10 C12 121.1(7) . . ?
N2 C11 C10 121.5(7) . . ?
N2 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
F4 C12 F6 108.9(7) . . ?
F4 C12 F5 104.9(7) . . ?
F6 C12 F5 106.1(7) . . ?
F4 C12 C10 112.4(7) . . ?
F6 C12 C10 112.5(7) . . ?
F5 C12 C10 111.5(7) . . ?
C18 C13 C14 119.1(7) . . ?
C18 C13 Ru1 71.1(5) . . ?
C14 C13 Ru1 69.7(5) . . ?
C18 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
Ru1 C13 H13 131.5 . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 Ru1 71.8(5) . . ?
C13 C14 Ru1 72.2(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
Ru1 C14 H14 128.5 . . ?
C14 C15 C16 120.7(8) . . ?
C14 C15 Ru1 71.4(5) . . ?
C16 C15 Ru1 72.2(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
Ru1 C15 H15 129.2 . . ?
C17 C16 C15 119.3(8) . . ?
C17 C16 Ru1 70.5(4) . . ?
C15 C16 Ru1 69.8(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
Ru1 C16 H16 132.2 . . ?
C16 C17 C18 119.8(7) . . ?
C16 C17 Ru1 72.5(4) . . ?
C18 C17 Ru1 71.3(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
Ru1 C17 H17 128.3 . . ?
C13 C18 C17 120.5(8) . . ?
C13 C18 Ru1 72.0(5) . . ?
C17 C18 Ru1 70.6(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
Ru1 C18 H18 130.2 . . ?
F14 P1 F13 90.3(3) . . ?
F14 P1 F16 179.6(3) . . ?
F13 P1 F16 89.9(3) . . ?
F14 P1 F12 90.5(3) . . ?
F13 P1 F12 89.3(3) . . ?
F16 P1 F12 89.9(3) . . ?
F14 P1 F11 90.0(3) . . ?
F13 P1 F11 179.6(3) . . ?
F16 P1 F11 89.8(3) . . ?
F12 P1 F11 90.5(3) . . ?
F14 P1 F15 90.3(3) . . ?
F13 P1 F15 90.1(3) . . ?
F16 P1 F15 89.4(3) . . ?
F12 P1 F15 179.0(3) . . ?
F11 P1 F15 90.2(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
C5 N1 C1 C2 -0.6(11) . . . . ?
Ru1 N1 C1 C2 -179.4(6) . . . . ?
C5 N1 C1 C7 -179.0(7) . . . . ?
Ru1 N1 C1 C7 2.2(8) . . . . ?
N1 C1 C2 C3 2.0(12) . . . . ?
C7 C1 C2 C3 -179.7(7) . . . . ?
C1 C2 C3 C4 -1.3(12) . . . . ?
C2 C3 C4 C5 -0.7(12) . . . . ?
C2 C3 C4 C6 176.5(7) . . . . ?
C1 N1 C5 C4 -1.5(12) . . . . ?
Ru1 N1 C5 C4 177.2(6) . . . . ?
C3 C4 C5 N1 2.1(12) . . . . ?
C6 C4 C5 N1 -175.1(7) . . . . ?
C5 C4 C6 F2 -160.2(7) . . . . ?
C3 C4 C6 F2 22.7(11) . . . . ?
C5 C4 C6 F1 -38.8(10) . . . . ?
C3 C4 C6 F1 144.1(8) . . . . ?
C5 C4 C6 F3 80.5(10) . . . . ?
C3 C4 C6 F3 -96.6(9) . . . . ?
C11 N2 C7 C8 -1.6(11) . . . . ?
Ru1 N2 C7 C8 -179.8(5) . . . . ?
C11 N2 C7 C1 178.2(7) . . . . ?
Ru1 N2 C7 C1 0.0(8) . . . . ?
N1 C1 C7 N2 -1.4(10) . . . . ?
C2 C1 C7 N2 -179.8(7) . . . . ?
N1 C1 C7 C8 178.4(7) . . . . ?
C2 C1 C7 C8 0.0(12) . . . . ?
N2 C7 C8 C9 -0.1(11) . . . . ?
C1 C7 C8 C9 -179.9(7) . . . . ?
C7 C8 C9 C10 0.4(12) . . . . ?
C8 C9 C10 C11 1.0(12) . . . . ?
C8 C9 C10 C12 178.2(8) . . . . ?
C7 N2 C11 C10 3.0(11) . . . . ?
Ru1 N2 C11 C10 -178.9(6) . . . . ?
C9 C10 C11 N2 -2.7(12) . . . . ?
C12 C10 C11 N2 -180.0(7) . . . . ?
C11 C10 C12 F4 57.0(11) . . . . ?
C9 C10 C12 F4 -120.2(8) . . . . ?
C11 C10 C12 F6 -179.6(8) . . . . ?
C9 C10 C12 F6 3.2(12) . . . . ?
C11 C10 C12 F5 -60.6(10) . . . . ?
C9 C10 C12 F5 122.2(9) . . . . ?
C18 C13 C14 C15 2.4(12) . . . . ?
Ru1 C13 C14 C15 55.3(7) . . . . ?
C18 C13 C14 Ru1 -53.0(7) . . . . ?
C13 C14 C15 C16 -0.7(13) . . . . ?
Ru1 C14 C15 C16 54.8(7) . . . . ?
C13 C14 C15 Ru1 -55.5(7) . . . . ?
C14 C15 C16 C17 -2.3(13) . . . . ?
Ru1 C15 C16 C17 52.1(7) . . . . ?
C14 C15 C16 Ru1 -54.5(7) . . . . ?
C15 C16 C17 C18 3.6(12) . . . . ?
Ru1 C16 C17 C18 55.4(7) . . . . ?
C15 C16 C17 Ru1 -51.8(7) . . . . ?
C14 C13 C18 C17 -1.1(12) . . . . ?
Ru1 C13 C18 C17 -53.4(7) . . . . ?
C14 C13 C18 Ru1 52.3(7) . . . . ?
C16 C17 C18 C13 -1.9(12) . . . . ?
Ru1 C17 C18 C13 54.0(7) . . . . ?
C16 C17 C18 Ru1 -55.9(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_13
_database_code_depnum_ccdc_archive 'CCDC 1867671'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Tom Scrase'
_cambridge_user_crsid            tgs25
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             tgs014
_cambridge_data_id               PB1008
#-------------------------------------------------------------------------------

# start Validation Reply Form
_vrf_PLAT910_13                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 20 Note
RESPONSE: Several low-angle reflections are omitted because of very large
diff/error values (much greater than 10). It is likely that these were
affected by the beamstop.
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H22 N3 O3 Ru S +, F6 P -, H2 O'
_chemical_formula_sum            'C21 H24 F6 N3 O4 P Ru S'
_chemical_formula_weight         660.53
_chemical_absolute_configuration ad

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'
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'
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_H-M_alt        'P 2'
_space_group_name_Hall           'P 2y'

_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, -z'

_cell_length_a                   14.2643(3)
_cell_length_b                   8.4893(2)
_cell_length_c                   21.3553(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.5325(10)
_cell_angle_gamma                90
_cell_volume                     2451.90(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    10305
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.03

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12840
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.522
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_full        25.034
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.861
_reflns_number_total             7477
_reflns_number_gt                6093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.632
_reflns_Friedel_fraction_max     0.720
_reflns_Friedel_fraction_full    0.720

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The structure is very close to space group P2/n. However, the chiral
amino acid (specifically C18) breaks the centrosymmetry so that the true
space group is P2.

The H atoms of the water molecule were located in Fourier maps and initially
refined with tight restraints on the O---H and H...H distances. They were
then allowed to ride in the final cycles of refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_abs_structure_details 
;
Flack x determined using 2084 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         7477
_refine_ls_number_parameters     673
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.079

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_1 Ru 0.76064(5) 0.51581(7) 0.06266(3) 0.0260(2) Uani 1 1 d . . . . .
S1_1 S 0.88640(19) 0.6098(3) 0.15913(11) 0.0306(6) Uani 1 1 d . . . . .
N1_1 N 0.6698(5) 0.5466(10) 0.1206(3) 0.0264(19) Uani 1 1 d . . . . .
O1_1 O 1.2558(6) 0.5536(9) 0.2078(3) 0.0479(19) Uani 1 1 d . . . . .
C1_1 C 0.8331(9) 0.6333(16) -0.0003(5) 0.051(3) Uani 1 1 d . . . . .
H1_1 H 0.894821 0.686815 0.012183 0.061 Uiso 1 1 calc R U . . .
O2_1 O 1.1656(5) 0.3448(7) 0.1635(3) 0.0390(16) Uani 1 1 d . . . . .
H2A_1 H 1.217316 0.318359 0.155411 0.047 Uiso 1 1 calc R U . . .
N2_1 N 0.7736(6) 0.3053(9) 0.1131(3) 0.0290(19) Uani 1 1 d . . . . .
C2_1 C 0.8290(10) 0.4766(18) -0.0138(5) 0.060(4) Uani 1 1 d . . . . .
H2_1 H 0.887863 0.421252 -0.011583 0.072 Uiso 1 1 calc R U . . .
O3_1 O 1.1793(4) 0.5156(8) 0.3420(2) 0.0398(14) Uani 1 1 d . . . . .
N3_1 N 1.1064(5) 0.6671(8) 0.2532(3) 0.0323(18) Uani 1 1 d . . . . .
H3N_1 H 1.086401 0.761726 0.237879 0.039 Uiso 1 1 calc R U . . .
C3_1 C 0.7398(14) 0.3969(15) -0.0309(5) 0.069(5) Uani 1 1 d . . . . .
H3_1 H 0.737626 0.286896 -0.039311 0.083 Uiso 1 1 calc R U . . .
C4_1 C 0.6525(10) 0.479(2) -0.0356(5) 0.076(6) Uani 1 1 d . . . . .
H4_1 H 0.590107 0.427753 -0.048670 0.091 Uiso 1 1 calc R U . . .
C5_1 C 0.6606(11) 0.639(2) -0.0204(5) 0.059(4) Uani 1 1 d . . . . .
H5_1 H 0.602925 0.696112 -0.021131 0.070 Uiso 1 1 calc R U . . .
C6_1 C 0.7471(11) 0.7148(15) -0.0048(5) 0.058(3) Uani 1 1 d . . . . .
H6_1 H 0.749562 0.825043 0.003200 0.070 Uiso 1 1 calc R U . . .
C7_1 C 0.6226(7) 0.6819(13) 0.1248(4) 0.039(3) Uani 1 1 d . . . . .
H7_1 H 0.634505 0.772249 0.102200 0.046 Uiso 1 1 calc R U . . .
C8_1 C 0.5578(7) 0.6942(11) 0.1604(4) 0.038(3) Uani 1 1 d . . . . .
H8_1 H 0.526762 0.792005 0.162874 0.045 Uiso 1 1 calc R U . . .
C9_1 C 0.5387(7) 0.5672(13) 0.1918(4) 0.040(3) Uani 1 1 d . . . . .
H9_1 H 0.492215 0.573187 0.215188 0.048 Uiso 1 1 calc R U . . .
C10_1 C 0.5885(8) 0.4241(13) 0.1895(5) 0.040(3) Uani 1 1 d . . . . .
H10_1 H 0.576013 0.332928 0.211478 0.048 Uiso 1 1 calc R U . . .
C11_1 C 0.6556(7) 0.4190(12) 0.1548(4) 0.026(2) Uani 1 1 d . . . . .
C12_1 C 0.7149(7) 0.2848(10) 0.1515(4) 0.026(2) Uani 1 1 d . . . . .
C13_1 C 0.7168(7) 0.1433(11) 0.1852(4) 0.030(2) Uani 1 1 d . . . . .
H13_1 H 0.675446 0.129650 0.212027 0.036 Uiso 1 1 calc R U . . .
C14_1 C 0.7788(7) 0.0231(13) 0.1795(4) 0.036(2) Uani 1 1 d . . . . .
H14_1 H 0.779941 -0.074319 0.201563 0.043 Uiso 1 1 calc R U . . .
C15_1 C 0.8387(7) 0.0468(12) 0.1413(4) 0.038(3) Uani 1 1 d . . . . .
H15_1 H 0.881949 -0.034365 0.136810 0.045 Uiso 1 1 calc R U . . .
C16_1 C 0.8362(7) 0.1866(11) 0.1101(4) 0.033(2) Uani 1 1 d . . . . .
H16_1 H 0.879849 0.202381 0.085032 0.039 Uiso 1 1 calc R U . . .
C17_1 C 1.0037(6) 0.5678(10) 0.1444(4) 0.035(2) Uani 1 1 d . . . . .
H17A_1 H 0.995357 0.475435 0.114838 0.043 Uiso 1 1 calc R U . . .
H17B_1 H 1.022606 0.659058 0.122219 0.043 Uiso 1 1 calc R U . . .
C18_1 C 1.0855(6) 0.5344(10) 0.2090(4) 0.0309(18) Uani 1 1 d . . . . .
H18_1 H 1.063403 0.445148 0.231552 0.037 Uiso 1 1 calc R U . . .
C19_1 C 1.1798(7) 0.4824(11) 0.1945(4) 0.033(2) Uani 1 1 d . . . . .
C20_1 C 1.1567(7) 0.6480(13) 0.3184(4) 0.039(2) Uani 1 1 d . . . . .
C21_1 C 1.1819(8) 0.7970(12) 0.3595(5) 0.044(3) Uani 1 1 d . . . . .
H21A_1 H 1.253627 0.803022 0.380846 0.066 Uiso 1 1 calc R U . . .
H21B_1 H 1.148904 0.795178 0.393360 0.066 Uiso 1 1 calc R U . . .
H21C_1 H 1.159492 0.888945 0.330944 0.066 Uiso 1 1 calc R U . . .
P1_1 P 0.000000 0.0347(5) 0.000000 0.0342(9) Uani 1 2 d S T P . .
F1_1 F 0.0184(6) -0.0933(11) 0.0549(4) 0.102(3) Uani 1 1 d . . . . .
F2_1 F 0.0162(6) 0.1659(11) 0.0543(5) 0.112(4) Uani 1 1 d . . . . .
F3_1 F 0.1154(4) 0.0359(9) 0.0100(3) 0.0558(17) Uani 1 1 d . . . . .
P2_1 P 1.000000 0.6803(5) 0.500000 0.0401(10) Uani 1 2 d S T P . .
F4_1 F 1.000000 0.8649(13) 0.500000 0.121(5) Uani 1 2 d S T P . .
F5_1 F 0.8825(5) 0.6832(9) 0.4805(3) 0.066(2) Uani 1 1 d . . . . .
F6_1 F 0.9941(6) 0.6868(18) 0.4264(4) 0.145(6) Uani 1 1 d . . . . .
F7_1 F 1.000000 0.5049(19) 0.500000 0.203(10) Uani 1 2 d S T P . .
O1W_1 O 0.4127(5) 0.6941(6) 0.3011(3) 0.0461(18) Uani 1 1 d . . . . .
H1W_1 H 0.344726 0.695017 0.270769 0.055 Uiso 1 1 d R U . . .
H2W_1 H 0.415916 0.667678 0.346419 0.055 Uiso 1 1 d R U . . .
Ru1_2 Ru 0.73566(5) 0.23941(6) 0.42666(3) 0.02553(19) Uani 1 1 d . . . . .
S1_2 S 0.61445(18) 0.1391(3) 0.32873(10) 0.0277(6) Uani 1 1 d . . . . .
N1_2 N 0.7262(6) 0.4513(8) 0.3768(3) 0.0237(18) Uani 1 1 d . . . . .
O1_2 O 0.2380(5) 0.1615(9) 0.2971(3) 0.0444(18) Uani 1 1 d . . . . .
C1_2 C 0.6537(10) 0.1269(18) 0.4854(5) 0.057(4) Uani 1 1 d . . . . .
H1_2 H 0.591080 0.076498 0.470627 0.069 Uiso 1 1 calc R U . . .
O2_2 O 0.3375(5) 0.3534(7) 0.3495(3) 0.0376(16) Uani 1 1 d . . . . .
H2A_2 H 0.283804 0.395300 0.348666 0.045 Uiso 1 1 calc R U . . .
N2_2 N 0.8346(5) 0.2085(9) 0.3744(3) 0.027(2) Uani 1 1 d . . . . .
C2_2 C 0.6582(11) 0.2840(18) 0.4984(5) 0.059(4) Uani 1 1 d . . . . .
H2_2 H 0.599256 0.342369 0.492846 0.071 Uiso 1 1 calc R U . . .
O3_2 O 0.3371(5) 0.2093(8) 0.1863(3) 0.0411(16) Uani 1 1 d . . . . .
N3_2 N 0.3923(5) 0.0212(8) 0.2642(3) 0.0308(16) Uani 1 1 d . . . . .
H3N_2 H 0.405183 -0.079553 0.272163 0.037 Uiso 1 1 calc R U . . .
C3_2 C 0.7502(15) 0.3590(14) 0.5200(5) 0.070(5) Uani 1 1 d . . . . .
H3_2 H 0.753136 0.469088 0.528497 0.084 Uiso 1 1 calc R U . . .
C4_2 C 0.8342(10) 0.2784(16) 0.5291(5) 0.057(4) Uani 1 1 d . . . . .
H4_2 H 0.896001 0.330873 0.545453 0.069 Uiso 1 1 calc R U . . .
C5_2 C 0.8314(10) 0.1193(18) 0.5146(5) 0.058(4) Uani 1 1 d . . . . .
H5_2 H 0.891005 0.063978 0.518963 0.069 Uiso 1 1 calc R U . . .
C6_2 C 0.7388(10) 0.0383(13) 0.4933(4) 0.049(3) Uani 1 1 d . . . . .
H6_2 H 0.735417 -0.071782 0.484721 0.059 Uiso 1 1 calc R U . . .
C7_2 C 0.6652(7) 0.5683(11) 0.3794(4) 0.033(2) Uani 1 1 d . . . . .
H7_2 H 0.619955 0.551235 0.403104 0.039 Uiso 1 1 calc R U . . .
C8_2 C 0.6640(7) 0.7144(12) 0.3491(4) 0.031(2) Uani 1 1 d . . . . .
H8_2 H 0.619536 0.795362 0.351992 0.037 Uiso 1 1 calc R U . . .
C9_2 C 0.7302(7) 0.7358(14) 0.3148(4) 0.035(2) Uani 1 1 d . . . . .
H9_2 H 0.732782 0.834052 0.294119 0.042 Uiso 1 1 calc R U . . .
C10_2 C 0.7929(7) 0.6152(12) 0.3104(4) 0.031(2) Uani 1 1 d . . . . .
H10_2 H 0.837822 0.629066 0.286143 0.038 Uiso 1 1 calc R U . . .
C11_2 C 0.7892(6) 0.4748(10) 0.3416(4) 0.024(2) Uani 1 1 d . . . . .
C12_2 C 0.8526(7) 0.3361(11) 0.3405(4) 0.026(2) Uani 1 1 d . . . . .
C13_2 C 0.9216(7) 0.3308(14) 0.3077(4) 0.036(2) Uani 1 1 d . . . . .
H13_2 H 0.932534 0.420511 0.284335 0.043 Uiso 1 1 calc R U . . .
C14_2 C 0.9735(8) 0.1968(13) 0.3089(5) 0.046(3) Uani 1 1 d . . . . .
H14_2 H 1.023634 0.193239 0.288440 0.055 Uiso 1 1 calc R U . . .
C15_2 C 0.9529(7) 0.0649(13) 0.3404(4) 0.041(3) Uani 1 1 d . . . . .
H15_2 H 0.986700 -0.031222 0.339847 0.049 Uiso 1 1 calc R U . . .
C16_2 C 0.8836(7) 0.0731(10) 0.3725(4) 0.030(2) Uani 1 1 d . . . . .
H16_2 H 0.869785 -0.018142 0.393776 0.036 Uiso 1 1 calc R U . . .
C17_2 C 0.4992(5) 0.2463(9) 0.3225(4) 0.0324(18) Uani 1 1 d . . . . .
H17C_2 H 0.510449 0.316174 0.361325 0.039 Uiso 1 1 calc R U . . .
H17D_2 H 0.480588 0.312934 0.282406 0.039 Uiso 1 1 calc R U . . .
C18_2 C 0.4143(5) 0.1315(9) 0.3193(4) 0.0271(18) Uani 1 1 d . . . . .
H18_2 H 0.436010 0.067116 0.360639 0.032 Uiso 1 1 calc R U . . .
C19_2 C 0.3200(7) 0.2178(11) 0.3192(4) 0.033(2) Uani 1 1 d . . . . .
C20_2 C 0.3532(7) 0.0698(12) 0.2019(4) 0.032(2) Uani 1 1 d . . . . .
C21_2 C 0.3265(8) -0.0596(13) 0.1503(5) 0.046(3) Uani 1 1 d . . . . .
H21D_2 H 0.368262 -0.050776 0.121834 0.070 Uiso 1 1 calc R U . . .
H21E_2 H 0.256908 -0.049346 0.123532 0.070 Uiso 1 1 calc R U . . .
H21F_2 H 0.337205 -0.162488 0.172309 0.070 Uiso 1 1 calc R U . . .
P1_2 P 0.500000 0.7206(5) 0.500000 0.0312(8) Uani 1 2 d S T P . .
F1_2 F 0.4729(5) 0.8561(7) 0.4447(3) 0.0557(18) Uani 1 1 d . . . . .
F2_2 F 0.3888(4) 0.7196(8) 0.4995(3) 0.0535(16) Uani 1 1 d . . . . .
F3_2 F 0.4732(5) 0.5873(7) 0.4440(3) 0.0466(16) Uani 1 1 d . . . . .
P2_2 P 0.500000 1.0725(5) 0.000000 0.0419(10) Uani 1 2 d S T P . .
F4_2 F 0.6170(4) 1.0696(9) 0.0169(3) 0.068(2) Uani 1 1 d . . . . .
F5_2 F 0.500000 1.2546(16) 0.000000 0.164(7) Uani 1 2 d S T P . .
F6_2 F 0.5113(6) 1.0663(17) 0.0753(3) 0.132(5) Uani 1 1 d . . . . .
F7_2 F 0.500000 0.8891(15) 0.000000 0.127(6) Uani 1 2 d S T P . .
O1W_2 O 0.0965(5) 0.9884(7) 0.2039(3) 0.0528(18) Uani 1 1 d . . . . .
H1W_2 H 0.055813 0.996828 0.157530 0.063 Uiso 1 1 d R U . . .
H2W_2 H 0.113803 1.091968 0.225210 0.063 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1_1 N2_1 2.065(8) . ?
Ru1_1 N1_1 2.073(7) . ?
Ru1_1 C5_1 2.161(10) . ?
Ru1_1 C3_1 2.172(10) . ?
Ru1_1 C2_1 2.178(10) . ?
Ru1_1 C1_1 2.181(10) . ?
Ru1_1 C6_1 2.189(11) . ?
Ru1_1 C4_1 2.196(10) . ?
Ru1_1 S1_1 2.398(2) . ?
S1_1 C17_1 1.833(8) . ?
N1_1 C7_1 1.349(13) . ?
N1_1 C11_1 1.358(11) . ?
O1_1 C19_1 1.194(10) . ?
C1_1 C2_1 1.358(18) . ?
C1_1 C6_1 1.386(17) . ?
C1_1 H1_1 0.9500 . ?
O2_1 C19_1 1.326(10) . ?
O2_1 H2A_1 0.8400 . ?
N2_1 C12_1 1.356(11) . ?
N2_1 C16_1 1.361(11) . ?
C2_1 C3_1 1.384(18) . ?
C2_1 H2_1 0.9500 . ?
O3_1 C20_1 1.232(12) . ?
N3_1 C20_1 1.357(11) . ?
N3_1 C18_1 1.439(10) . ?
N3_1 H3N_1 0.8800 . ?
C3_1 C4_1 1.40(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.39(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.336(18) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.376(13) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.342(13) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.416(14) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.385(13) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.434(13) . ?
C12_1 C13_1 1.396(12) . ?
C13_1 C14_1 1.382(13) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.370(12) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.357(13) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.524(10) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C18_1 C19_1 1.539(11) . ?
C18_1 H18_1 1.0000 . ?
C20_1 C21_1 1.517(14) . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
P1_1 F1_1 1.559(8) . ?
P1_1 F1_1 1.559(8) 2 ?
P1_1 F2_1 1.570(7) 2 ?
P1_1 F2_1 1.570(7) . ?
P1_1 F3_1 1.591(5) 2 ?
P1_1 F3_1 1.591(5) . ?
P2_1 F7_1 1.488(16) . ?
P2_1 F6_1 1.548(7) . ?
P2_1 F6_1 1.548(7) 2_756 ?
P2_1 F4_1 1.567(12) . ?
P2_1 F5_1 1.593(6) 2_756 ?
P2_1 F5_1 1.593(6) . ?
O1W_1 H1W_1 0.9795 . ?
O1W_1 H2W_1 0.9810 . ?
Ru1_2 N1_2 2.072(7) . ?
Ru1_2 N2_2 2.076(7) . ?
Ru1_2 C1_2 2.187(10) . ?
Ru1_2 C3_2 2.188(10) . ?
Ru1_2 C2_2 2.188(11) . ?
Ru1_2 C5_2 2.192(11) . ?
Ru1_2 C6_2 2.214(10) . ?
Ru1_2 C4_2 2.217(10) . ?
Ru1_2 S1_2 2.406(2) . ?
S1_2 C17_2 1.846(8) . ?
N1_2 C7_2 1.333(11) . ?
N1_2 C11_2 1.358(10) . ?
O1_2 C19_2 1.211(11) . ?
C1_2 C2_2 1.359(18) . ?
C1_2 C6_2 1.392(16) . ?
C1_2 H1_2 0.9500 . ?
O2_2 C19_2 1.304(10) . ?
O2_2 H2A_2 0.8400 . ?
N2_2 C16_2 1.353(12) . ?
N2_2 C12_2 1.370(11) . ?
C2_2 C3_2 1.398(19) . ?
C2_2 H2_2 0.9500 . ?
O3_2 C20_2 1.232(11) . ?
N3_2 C20_2 1.334(10) . ?
N3_2 C18_2 1.459(9) . ?
N3_2 H3N_2 0.8800 . ?
C3_2 C4_2 1.339(19) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.383(18) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.430(17) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.397(13) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.379(12) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.383(14) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.375(12) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.489(13) . ?
C12_2 C13_2 1.379(12) . ?
C13_2 C14_2 1.353(14) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.386(14) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.370(13) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.539(10) . ?
C17_2 H17C_2 0.9900 . ?
C17_2 H17D_2 0.9900 . ?
C18_2 C19_2 1.532(11) . ?
C18_2 H18_2 1.0000 . ?
C20_2 C21_2 1.516(13) . ?
C21_2 H21D_2 0.9800 . ?
C21_2 H21E_2 0.9800 . ?
C21_2 H21F_2 0.9800 . ?
P1_2 F2_2 1.583(5) . ?
P1_2 F2_2 1.583(5) 2_656 ?
P1_2 F3_2 1.602(6) 2_656 ?
P1_2 F3_2 1.602(6) . ?
P1_2 F1_2 1.605(6) . ?
P1_2 F1_2 1.605(6) 2_656 ?
P2_2 F5_2 1.546(14) . ?
P2_2 F7_2 1.557(14) . ?
P2_2 F6_2 1.564(7) . ?
P2_2 F6_2 1.564(7) 2_655 ?
P2_2 F4_2 1.592(6) . ?
P2_2 F4_2 1.592(6) 2_655 ?
O1W_2 H1W_2 0.9776 . ?
O1W_2 H2W_2 0.9850 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 Ru1_1 N1_1 76.5(3) . . ?
N2_1 Ru1_1 C5_1 140.7(5) . . ?
N1_1 Ru1_1 C5_1 93.1(4) . . ?
N2_1 Ru1_1 C3_1 92.3(4) . . ?
N1_1 Ru1_1 C3_1 132.7(5) . . ?
C5_1 Ru1_1 C3_1 67.0(5) . . ?
N2_1 Ru1_1 C2_1 105.8(4) . . ?
N1_1 Ru1_1 C2_1 168.8(4) . . ?
C5_1 Ru1_1 C2_1 78.2(4) . . ?
C3_1 Ru1_1 C2_1 37.1(5) . . ?
N2_1 Ru1_1 C1_1 137.4(4) . . ?
N1_1 Ru1_1 C1_1 145.0(4) . . ?
C5_1 Ru1_1 C1_1 65.9(5) . . ?
C3_1 Ru1_1 C1_1 66.3(4) . . ?
C2_1 Ru1_1 C1_1 36.3(5) . . ?
N2_1 Ru1_1 C6_1 170.5(4) . . ?
N1_1 Ru1_1 C6_1 110.8(4) . . ?
C5_1 Ru1_1 C6_1 35.8(5) . . ?
C3_1 Ru1_1 C6_1 78.2(4) . . ?
C2_1 Ru1_1 C6_1 65.9(5) . . ?
C1_1 Ru1_1 C6_1 37.0(4) . . ?
N2_1 Ru1_1 C4_1 107.2(5) . . ?
N1_1 Ru1_1 C4_1 101.9(4) . . ?
C5_1 Ru1_1 C4_1 37.2(6) . . ?
C3_1 Ru1_1 C4_1 37.5(6) . . ?
C2_1 Ru1_1 C4_1 66.9(5) . . ?
C1_1 Ru1_1 C4_1 78.6(4) . . ?
C6_1 Ru1_1 C4_1 65.9(5) . . ?
N2_1 Ru1_1 S1_1 85.5(2) . . ?
N1_1 Ru1_1 S1_1 83.3(2) . . ?
C5_1 Ru1_1 S1_1 131.5(5) . . ?
C3_1 Ru1_1 S1_1 142.3(5) . . ?
C2_1 Ru1_1 S1_1 107.7(4) . . ?
C1_1 Ru1_1 S1_1 90.3(3) . . ?
C6_1 Ru1_1 S1_1 101.2(3) . . ?
C4_1 Ru1_1 S1_1 167.1(4) . . ?
C17_1 S1_1 Ru1_1 105.2(3) . . ?
C7_1 N1_1 C11_1 118.7(7) . . ?
C7_1 N1_1 Ru1_1 124.5(6) . . ?
C11_1 N1_1 Ru1_1 116.7(6) . . ?
C2_1 C1_1 C6_1 119.8(12) . . ?
C2_1 C1_1 Ru1_1 71.7(7) . . ?
C6_1 C1_1 Ru1_1 71.8(6) . . ?
C2_1 C1_1 H1_1 120.1 . . ?
C6_1 C1_1 H1_1 120.1 . . ?
Ru1_1 C1_1 H1_1 128.6 . . ?
C19_1 O2_1 H2A_1 109.5 . . ?
C12_1 N2_1 C16_1 118.3(8) . . ?
C12_1 N2_1 Ru1_1 117.2(6) . . ?
C16_1 N2_1 Ru1_1 124.5(6) . . ?
C1_1 C2_1 C3_1 120.6(12) . . ?
C1_1 C2_1 Ru1_1 72.0(7) . . ?
C3_1 C2_1 Ru1_1 71.2(6) . . ?
C1_1 C2_1 H2_1 119.7 . . ?
C3_1 C2_1 H2_1 119.7 . . ?
Ru1_1 C2_1 H2_1 129.6 . . ?
C20_1 N3_1 C18_1 120.7(7) . . ?
C20_1 N3_1 H3N_1 119.7 . . ?
C18_1 N3_1 H3N_1 119.7 . . ?
C2_1 C3_1 C4_1 119.8(12) . . ?
C2_1 C3_1 Ru1_1 71.7(6) . . ?
C4_1 C3_1 Ru1_1 72.2(7) . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C4_1 C3_1 H3_1 120.1 . . ?
Ru1_1 C3_1 H3_1 128.2 . . ?
C5_1 C4_1 C3_1 117.6(12) . . ?
C5_1 C4_1 Ru1_1 70.0(7) . . ?
C3_1 C4_1 Ru1_1 70.3(6) . . ?
C5_1 C4_1 H4_1 121.2 . . ?
C3_1 C4_1 H4_1 121.2 . . ?
Ru1_1 C4_1 H4_1 130.8 . . ?
C6_1 C5_1 C4_1 121.9(13) . . ?
C6_1 C5_1 Ru1_1 73.3(7) . . ?
C4_1 C5_1 Ru1_1 72.7(7) . . ?
C6_1 C5_1 H5_1 119.0 . . ?
C4_1 C5_1 H5_1 119.0 . . ?
Ru1_1 C5_1 H5_1 127.1 . . ?
C5_1 C6_1 C1_1 120.3(12) . . ?
C5_1 C6_1 Ru1_1 71.0(7) . . ?
C1_1 C6_1 Ru1_1 71.2(6) . . ?
C5_1 C6_1 H6_1 119.8 . . ?
C1_1 C6_1 H6_1 119.8 . . ?
Ru1_1 C6_1 H6_1 130.6 . . ?
N1_1 C7_1 C8_1 122.6(10) . . ?
N1_1 C7_1 H7_1 118.7 . . ?
C8_1 C7_1 H7_1 118.7 . . ?
C9_1 C8_1 C7_1 119.6(9) . . ?
C9_1 C8_1 H8_1 120.2 . . ?
C7_1 C8_1 H8_1 120.2 . . ?
C8_1 C9_1 C10_1 119.3(9) . . ?
C8_1 C9_1 H9_1 120.4 . . ?
C10_1 C9_1 H9_1 120.4 . . ?
C11_1 C10_1 C9_1 119.0(10) . . ?
C11_1 C10_1 H10_1 120.5 . . ?
C9_1 C10_1 H10_1 120.5 . . ?
N1_1 C11_1 C10_1 120.7(9) . . ?
N1_1 C11_1 C12_1 114.6(7) . . ?
C10_1 C11_1 C12_1 124.8(9) . . ?
N2_1 C12_1 C13_1 120.5(8) . . ?
N2_1 C12_1 C11_1 114.5(8) . . ?
C13_1 C12_1 C11_1 124.9(8) . . ?
C14_1 C13_1 C12_1 119.8(8) . . ?
C14_1 C13_1 H13_1 120.1 . . ?
C12_1 C13_1 H13_1 120.1 . . ?
C15_1 C14_1 C13_1 118.9(10) . . ?
C15_1 C14_1 H14_1 120.6 . . ?
C13_1 C14_1 H14_1 120.6 . . ?
C16_1 C15_1 C14_1 119.8(10) . . ?
C16_1 C15_1 H15_1 120.1 . . ?
C14_1 C15_1 H15_1 120.1 . . ?
C15_1 C16_1 N2_1 122.6(9) . . ?
C15_1 C16_1 H16_1 118.7 . . ?
N2_1 C16_1 H16_1 118.7 . . ?
C18_1 C17_1 S1_1 111.0(5) . . ?
C18_1 C17_1 H17A_1 109.4 . . ?
S1_1 C17_1 H17A_1 109.4 . . ?
C18_1 C17_1 H17B_1 109.4 . . ?
S1_1 C17_1 H17B_1 109.4 . . ?
H17A_1 C17_1 H17B_1 108.0 . . ?
N3_1 C18_1 C17_1 112.8(7) . . ?
N3_1 C18_1 C19_1 110.1(7) . . ?
C17_1 C18_1 C19_1 109.7(6) . . ?
N3_1 C18_1 H18_1 108.0 . . ?
C17_1 C18_1 H18_1 108.0 . . ?
C19_1 C18_1 H18_1 108.0 . . ?
O1_1 C19_1 O2_1 123.3(8) . . ?
O1_1 C19_1 C18_1 126.3(8) . . ?
O2_1 C19_1 C18_1 110.4(8) . . ?
O3_1 C20_1 N3_1 120.9(9) . . ?
O3_1 C20_1 C21_1 122.7(8) . . ?
N3_1 C20_1 C21_1 116.4(9) . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
F1_1 P1_1 F1_1 91.6(8) . 2 ?
F1_1 P1_1 F2_1 178.6(6) . 2 ?
F1_1 P1_1 F2_1 89.4(5) 2 2 ?
F1_1 P1_1 F2_1 89.4(5) . . ?
F1_1 P1_1 F2_1 178.6(6) 2 . ?
F2_1 P1_1 F2_1 89.7(9) 2 . ?
F1_1 P1_1 F3_1 91.4(4) . 2 ?
F1_1 P1_1 F3_1 89.1(4) 2 2 ?
F2_1 P1_1 F3_1 89.6(4) 2 2 ?
F2_1 P1_1 F3_1 89.9(4) . 2 ?
F1_1 P1_1 F3_1 89.1(4) . . ?
F1_1 P1_1 F3_1 91.4(4) 2 . ?
F2_1 P1_1 F3_1 89.9(4) 2 . ?
F2_1 P1_1 F3_1 89.6(4) . . ?
F3_1 P1_1 F3_1 179.3(6) 2 . ?
F7_1 P2_1 F6_1 92.0(6) . . ?
F7_1 P2_1 F6_1 92.0(6) . 2_756 ?
F6_1 P2_1 F6_1 175.9(12) . 2_756 ?
F7_1 P2_1 F4_1 180.0 . . ?
F6_1 P2_1 F4_1 88.0(6) . . ?
F6_1 P2_1 F4_1 88.0(6) 2_756 . ?
F7_1 P2_1 F5_1 90.9(3) . 2_756 ?
F6_1 P2_1 F5_1 88.7(4) . 2_756 ?
F6_1 P2_1 F5_1 91.2(4) 2_756 2_756 ?
F4_1 P2_1 F5_1 89.1(3) . 2_756 ?
F7_1 P2_1 F5_1 90.9(3) . . ?
F6_1 P2_1 F5_1 91.2(4) . . ?
F6_1 P2_1 F5_1 88.7(4) 2_756 . ?
F4_1 P2_1 F5_1 89.1(3) . . ?
F5_1 P2_1 F5_1 178.2(6) 2_756 . ?
H1W_1 O1W_1 H2W_1 112.3 . . ?
N1_2 Ru1_2 N2_2 77.2(3) . . ?
N1_2 Ru1_2 C1_2 135.6(5) . . ?
N2_2 Ru1_2 C1_2 146.3(5) . . ?
N1_2 Ru1_2 C3_2 92.1(3) . . ?
N2_2 Ru1_2 C3_2 131.7(5) . . ?
C1_2 Ru1_2 C3_2 66.0(5) . . ?
N1_2 Ru1_2 C2_2 104.1(4) . . ?
N2_2 Ru1_2 C2_2 168.4(4) . . ?
C1_2 Ru1_2 C2_2 36.2(5) . . ?
C3_2 Ru1_2 C2_2 37.3(5) . . ?
N1_2 Ru1_2 C5_2 139.9(5) . . ?
N2_2 Ru1_2 C5_2 93.3(4) . . ?
C1_2 Ru1_2 C5_2 66.8(5) . . ?
C3_2 Ru1_2 C5_2 65.3(5) . . ?
C2_2 Ru1_2 C5_2 78.2(4) . . ?
N1_2 Ru1_2 C6_2 169.8(3) . . ?
N2_2 Ru1_2 C6_2 111.7(4) . . ?
C1_2 Ru1_2 C6_2 36.9(4) . . ?
C3_2 Ru1_2 C6_2 78.2(4) . . ?
C2_2 Ru1_2 C6_2 66.1(5) . . ?
C5_2 Ru1_2 C6_2 37.9(4) . . ?
N1_2 Ru1_2 C4_2 107.1(4) . . ?
N2_2 Ru1_2 C4_2 102.9(4) . . ?
C1_2 Ru1_2 C4_2 77.6(4) . . ?
C3_2 Ru1_2 C4_2 35.4(5) . . ?
C2_2 Ru1_2 C4_2 65.6(5) . . ?
C5_2 Ru1_2 C4_2 36.6(5) . . ?
C6_2 Ru1_2 C4_2 66.7(4) . . ?
N1_2 Ru1_2 S1_2 87.1(2) . . ?
N2_2 Ru1_2 S1_2 84.91(19) . . ?
C1_2 Ru1_2 S1_2 88.7(3) . . ?
C3_2 Ru1_2 S1_2 142.2(5) . . ?
C2_2 Ru1_2 S1_2 106.7(4) . . ?
C5_2 Ru1_2 S1_2 131.3(4) . . ?
C6_2 Ru1_2 S1_2 98.5(3) . . ?
C4_2 Ru1_2 S1_2 164.9(3) . . ?
C17_2 S1_2 Ru1_2 105.4(3) . . ?
C7_2 N1_2 C11_2 117.9(7) . . ?
C7_2 N1_2 Ru1_2 124.3(5) . . ?
C11_2 N1_2 Ru1_2 117.7(6) . . ?
C2_2 C1_2 C6_2 121.6(12) . . ?
C2_2 C1_2 Ru1_2 72.0(7) . . ?
C6_2 C1_2 Ru1_2 72.6(6) . . ?
C2_2 C1_2 H1_2 119.2 . . ?
C6_2 C1_2 H1_2 119.2 . . ?
Ru1_2 C1_2 H1_2 128.6 . . ?
C19_2 O2_2 H2A_2 109.5 . . ?
C16_2 N2_2 C12_2 118.1(7) . . ?
C16_2 N2_2 Ru1_2 124.7(6) . . ?
C12_2 N2_2 Ru1_2 117.2(6) . . ?
C1_2 C2_2 C3_2 119.5(12) . . ?
C1_2 C2_2 Ru1_2 71.8(7) . . ?
C3_2 C2_2 Ru1_2 71.4(7) . . ?
C1_2 C2_2 H2_2 120.3 . . ?
C3_2 C2_2 H2_2 120.3 . . ?
Ru1_2 C2_2 H2_2 128.8 . . ?
C20_2 N3_2 C18_2 121.4(7) . . ?
C20_2 N3_2 H3N_2 119.3 . . ?
C18_2 N3_2 H3N_2 119.3 . . ?
C4_2 C3_2 C2_2 121.2(11) . . ?
C4_2 C3_2 Ru1_2 73.4(7) . . ?
C2_2 C3_2 Ru1_2 71.4(6) . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C2_2 C3_2 H3_2 119.4 . . ?
Ru1_2 C3_2 H3_2 128.0 . . ?
C3_2 C4_2 C5_2 120.4(12) . . ?
C3_2 C4_2 Ru1_2 71.2(6) . . ?
C5_2 C4_2 Ru1_2 70.7(6) . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C5_2 C4_2 H4_2 119.8 . . ?
Ru1_2 C4_2 H4_2 131.1 . . ?
C4_2 C5_2 C6_2 120.0(12) . . ?
C4_2 C5_2 Ru1_2 72.7(7) . . ?
C6_2 C5_2 Ru1_2 71.9(6) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
Ru1_2 C5_2 H5_2 127.4 . . ?
C1_2 C6_2 C5_2 117.3(11) . . ?
C1_2 C6_2 Ru1_2 70.5(6) . . ?
C5_2 C6_2 Ru1_2 70.2(6) . . ?
C1_2 C6_2 H6_2 121.3 . . ?
C5_2 C6_2 H6_2 121.3 . . ?
Ru1_2 C6_2 H6_2 130.2 . . ?
N1_2 C7_2 C8_2 123.8(8) . . ?
N1_2 C7_2 H7_2 118.1 . . ?
C8_2 C7_2 H7_2 118.1 . . ?
C9_2 C8_2 C7_2 116.9(10) . . ?
C9_2 C8_2 H8_2 121.5 . . ?
C7_2 C8_2 H8_2 121.5 . . ?
C8_2 C9_2 C10_2 120.4(10) . . ?
C8_2 C9_2 H9_2 119.8 . . ?
C10_2 C9_2 H9_2 119.8 . . ?
C11_2 C10_2 C9_2 118.9(8) . . ?
C11_2 C10_2 H10_2 120.6 . . ?
C9_2 C10_2 H10_2 120.6 . . ?
N1_2 C11_2 C10_2 122.0(8) . . ?
N1_2 C11_2 C12_2 113.9(7) . . ?
C10_2 C11_2 C12_2 124.1(8) . . ?
N2_2 C12_2 C13_2 121.8(9) . . ?
N2_2 C12_2 C11_2 113.6(7) . . ?
C13_2 C12_2 C11_2 124.7(9) . . ?
C14_2 C13_2 C12_2 119.5(10) . . ?
C14_2 C13_2 H13_2 120.3 . . ?
C12_2 C13_2 H13_2 120.3 . . ?
C13_2 C14_2 C15_2 119.3(9) . . ?
C13_2 C14_2 H14_2 120.3 . . ?
C15_2 C14_2 H14_2 120.3 . . ?
C16_2 C15_2 C14_2 120.0(10) . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C14_2 C15_2 H15_2 120.0 . . ?
N2_2 C16_2 C15_2 121.3(9) . . ?
N2_2 C16_2 H16_2 119.4 . . ?
C15_2 C16_2 H16_2 119.4 . . ?
C18_2 C17_2 S1_2 111.2(5) . . ?
C18_2 C17_2 H17C_2 109.4 . . ?
S1_2 C17_2 H17C_2 109.4 . . ?
C18_2 C17_2 H17D_2 109.4 . . ?
S1_2 C17_2 H17D_2 109.4 . . ?
H17C_2 C17_2 H17D_2 108.0 . . ?
N3_2 C18_2 C19_2 110.1(6) . . ?
N3_2 C18_2 C17_2 114.0(6) . . ?
C19_2 C18_2 C17_2 112.1(6) . . ?
N3_2 C18_2 H18_2 106.7 . . ?
C19_2 C18_2 H18_2 106.7 . . ?
C17_2 C18_2 H18_2 106.7 . . ?
O1_2 C19_2 O2_2 123.5(8) . . ?
O1_2 C19_2 C18_2 123.4(8) . . ?
O2_2 C19_2 C18_2 113.0(8) . . ?
O3_2 C20_2 N3_2 123.4(8) . . ?
O3_2 C20_2 C21_2 121.2(8) . . ?
N3_2 C20_2 C21_2 115.4(9) . . ?
C20_2 C21_2 H21D_2 109.5 . . ?
C20_2 C21_2 H21E_2 109.5 . . ?
H21D_2 C21_2 H21E_2 109.5 . . ?
C20_2 C21_2 H21F_2 109.5 . . ?
H21D_2 C21_2 H21F_2 109.5 . . ?
H21E_2 C21_2 H21F_2 109.5 . . ?
F2_2 P1_2 F2_2 179.4(6) . 2_656 ?
F2_2 P1_2 F3_2 90.1(3) . 2_656 ?
F2_2 P1_2 F3_2 89.4(3) 2_656 2_656 ?
F2_2 P1_2 F3_2 89.4(3) . . ?
F2_2 P1_2 F3_2 90.1(3) 2_656 . ?
F3_2 P1_2 F3_2 90.1(5) 2_656 . ?
F2_2 P1_2 F1_2 89.5(4) . . ?
F2_2 P1_2 F1_2 90.9(4) 2_656 . ?
F3_2 P1_2 F1_2 179.2(4) 2_656 . ?
F3_2 P1_2 F1_2 90.7(3) . . ?
F2_2 P1_2 F1_2 90.9(4) . 2_656 ?
F2_2 P1_2 F1_2 89.5(4) 2_656 2_656 ?
F3_2 P1_2 F1_2 90.7(3) 2_656 2_656 ?
F3_2 P1_2 F1_2 179.2(4) . 2_656 ?
F1_2 P1_2 F1_2 88.5(5) . 2_656 ?
F5_2 P2_2 F7_2 180.0 . . ?
F5_2 P2_2 F6_2 92.0(5) . . ?
F7_2 P2_2 F6_2 88.0(5) . . ?
F5_2 P2_2 F6_2 92.0(5) . 2_655 ?
F7_2 P2_2 F6_2 88.0(5) . 2_655 ?
F6_2 P2_2 F6_2 176.1(11) . 2_655 ?
F5_2 P2_2 F4_2 90.9(3) . . ?
F7_2 P2_2 F4_2 89.1(3) . . ?
F6_2 P2_2 F4_2 90.5(4) . . ?
F6_2 P2_2 F4_2 89.5(4) 2_655 . ?
F5_2 P2_2 F4_2 90.9(3) . 2_655 ?
F7_2 P2_2 F4_2 89.1(3) . 2_655 ?
F6_2 P2_2 F4_2 89.5(4) . 2_655 ?
F6_2 P2_2 F4_2 90.5(4) 2_655 2_655 ?
F4_2 P2_2 F4_2 178.2(6) . 2_655 ?
H1W_2 O1W_2 H2W_2 112.6 . . ?

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
C6_1 C1_1 C2_1 C3_1 -1.2(15) . . . . ?
Ru1_1 C1_1 C2_1 C3_1 54.2(9) . . . . ?
C6_1 C1_1 C2_1 Ru1_1 -55.4(8) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.4(15) . . . . ?
Ru1_1 C2_1 C3_1 C4_1 55.9(8) . . . . ?
C1_1 C2_1 C3_1 Ru1_1 -54.5(9) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.2(15) . . . . ?
Ru1_1 C3_1 C4_1 C5_1 53.4(9) . . . . ?
C2_1 C3_1 C4_1 Ru1_1 -55.6(9) . . . . ?
C3_1 C4_1 C5_1 C6_1 3.1(16) . . . . ?
Ru1_1 C4_1 C5_1 C6_1 56.7(9) . . . . ?
C3_1 C4_1 C5_1 Ru1_1 -53.6(9) . . . . ?
C4_1 C5_1 C6_1 C1_1 -3.0(16) . . . . ?
Ru1_1 C5_1 C6_1 C1_1 53.4(9) . . . . ?
C4_1 C5_1 C6_1 Ru1_1 -56.4(9) . . . . ?
C2_1 C1_1 C6_1 C5_1 2.1(15) . . . . ?
Ru1_1 C1_1 C6_1 C5_1 -53.3(9) . . . . ?
C2_1 C1_1 C6_1 Ru1_1 55.4(9) . . . . ?
C11_1 N1_1 C7_1 C8_1 -2.4(14) . . . . ?
Ru1_1 N1_1 C7_1 C8_1 175.5(7) . . . . ?
N1_1 C7_1 C8_1 C9_1 -1.1(15) . . . . ?
C7_1 C8_1 C9_1 C10_1 2.3(15) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.1(15) . . . . ?
C7_1 N1_1 C11_1 C10_1 4.6(13) . . . . ?
Ru1_1 N1_1 C11_1 C10_1 -173.5(7) . . . . ?
C7_1 N1_1 C11_1 C12_1 -175.3(8) . . . . ?
Ru1_1 N1_1 C11_1 C12_1 6.6(10) . . . . ?
C9_1 C10_1 C11_1 N1_1 -3.4(15) . . . . ?
C9_1 C10_1 C11_1 C12_1 176.4(9) . . . . ?
C16_1 N2_1 C12_1 C13_1 -2.1(12) . . . . ?
Ru1_1 N2_1 C12_1 C13_1 177.6(6) . . . . ?
C16_1 N2_1 C12_1 C11_1 176.5(8) . . . . ?
Ru1_1 N2_1 C12_1 C11_1 -3.8(10) . . . . ?
N1_1 C11_1 C12_1 N2_1 -1.9(12) . . . . ?
C10_1 C11_1 C12_1 N2_1 178.3(9) . . . . ?
N1_1 C11_1 C12_1 C13_1 176.7(8) . . . . ?
C10_1 C11_1 C12_1 C13_1 -3.2(15) . . . . ?
N2_1 C12_1 C13_1 C14_1 0.0(13) . . . . ?
C11_1 C12_1 C13_1 C14_1 -178.4(8) . . . . ?
C12_1 C13_1 C14_1 C15_1 1.0(13) . . . . ?
C13_1 C14_1 C15_1 C16_1 0.0(14) . . . . ?
C14_1 C15_1 C16_1 N2_1 -2.1(15) . . . . ?
C12_1 N2_1 C16_1 C15_1 3.2(13) . . . . ?
Ru1_1 N2_1 C16_1 C15_1 -176.5(7) . . . . ?
Ru1_1 S1_1 C17_1 C18_1 -148.8(5) . . . . ?
C20_1 N3_1 C18_1 C17_1 162.4(7) . . . . ?
C20_1 N3_1 C18_1 C19_1 -74.6(10) . . . . ?
S1_1 C17_1 C18_1 N3_1 -62.8(8) . . . . ?
S1_1 C17_1 C18_1 C19_1 174.0(6) . . . . ?
N3_1 C18_1 C19_1 O1_1 -11.6(11) . . . . ?
C17_1 C18_1 C19_1 O1_1 113.1(9) . . . . ?
N3_1 C18_1 C19_1 O2_1 169.1(6) . . . . ?
C17_1 C18_1 C19_1 O2_1 -66.2(8) . . . . ?
C18_1 N3_1 C20_1 O3_1 -5.3(13) . . . . ?
C18_1 N3_1 C20_1 C21_1 175.3(8) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.2(15) . . . . ?
Ru1_2 C1_2 C2_2 C3_2 -55.1(9) . . . . ?
C6_2 C1_2 C2_2 Ru1_2 55.3(8) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.9(16) . . . . ?
Ru1_2 C2_2 C3_2 C4_2 -56.3(9) . . . . ?
C1_2 C2_2 C3_2 Ru1_2 55.4(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 2.5(16) . . . . ?
Ru1_2 C3_2 C4_2 C5_2 -52.8(9) . . . . ?
C2_2 C3_2 C4_2 Ru1_2 55.3(9) . . . . ?
C3_2 C4_2 C5_2 C6_2 -3.3(15) . . . . ?
Ru1_2 C4_2 C5_2 C6_2 -56.3(8) . . . . ?
C3_2 C4_2 C5_2 Ru1_2 53.0(9) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.9(14) . . . . ?
Ru1_2 C1_2 C6_2 C5_2 54.1(8) . . . . ?
C2_2 C1_2 C6_2 Ru1_2 -55.0(9) . . . . ?
C4_2 C5_2 C6_2 C1_2 2.4(14) . . . . ?
Ru1_2 C5_2 C6_2 C1_2 -54.2(8) . . . . ?
C4_2 C5_2 C6_2 Ru1_2 56.7(9) . . . . ?
C11_2 N1_2 C7_2 C8_2 -1.5(12) . . . . ?
Ru1_2 N1_2 C7_2 C8_2 175.6(6) . . . . ?
N1_2 C7_2 C8_2 C9_2 0.2(13) . . . . ?
C7_2 C8_2 C9_2 C10_2 1.1(13) . . . . ?
C8_2 C9_2 C10_2 C11_2 -1.1(13) . . . . ?
C7_2 N1_2 C11_2 C10_2 1.5(12) . . . . ?
Ru1_2 N1_2 C11_2 C10_2 -175.8(6) . . . . ?
C7_2 N1_2 C11_2 C12_2 -178.7(7) . . . . ?
Ru1_2 N1_2 C11_2 C12_2 4.0(9) . . . . ?
C9_2 C10_2 C11_2 N1_2 -0.3(13) . . . . ?
C9_2 C10_2 C11_2 C12_2 180.0(8) . . . . ?
C16_2 N2_2 C12_2 C13_2 -2.8(13) . . . . ?
Ru1_2 N2_2 C12_2 C13_2 175.9(7) . . . . ?
C16_2 N2_2 C12_2 C11_2 175.5(7) . . . . ?
Ru1_2 N2_2 C12_2 C11_2 -5.8(10) . . . . ?
N1_2 C11_2 C12_2 N2_2 1.2(11) . . . . ?
C10_2 C11_2 C12_2 N2_2 -179.1(8) . . . . ?
N1_2 C11_2 C12_2 C13_2 179.4(8) . . . . ?
C10_2 C11_2 C12_2 C13_2 -0.8(15) . . . . ?
N2_2 C12_2 C13_2 C14_2 -0.4(15) . . . . ?
C11_2 C12_2 C13_2 C14_2 -178.5(9) . . . . ?
C12_2 C13_2 C14_2 C15_2 3.2(16) . . . . ?
C13_2 C14_2 C15_2 C16_2 -3.0(15) . . . . ?
C12_2 N2_2 C16_2 C15_2 3.1(13) . . . . ?
Ru1_2 N2_2 C16_2 C15_2 -175.5(7) . . . . ?
C14_2 C15_2 C16_2 N2_2 -0.3(14) . . . . ?
Ru1_2 S1_2 C17_2 C18_2 -124.2(5) . . . . ?
C20_2 N3_2 C18_2 C19_2 58.7(9) . . . . ?
C20_2 N3_2 C18_2 C17_2 -68.2(9) . . . . ?
S1_2 C17_2 C18_2 N3_2 -58.3(8) . . . . ?
S1_2 C17_2 C18_2 C19_2 175.8(5) . . . . ?
N3_2 C18_2 C19_2 O1_2 28.3(10) . . . . ?
C17_2 C18_2 C19_2 O1_2 156.3(7) . . . . ?
N3_2 C18_2 C19_2 O2_2 -156.1(6) . . . . ?
C17_2 C18_2 C19_2 O2_2 -28.1(9) . . . . ?
C18_2 N3_2 C20_2 O3_2 3.3(13) . . . . ?
C18_2 N3_2 C20_2 C21_2 -175.1(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_7
_database_code_depnum_ccdc_archive 'CCDC 1867667'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'George Biggs'
_cambridge_user_crsid            gb531
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             GB_118_E
_cambridge_data_id               PB_B2_0004
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 Cl F2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C20 H20 Cl F8 N2 P Ru'
_chemical_formula_weight         607.87
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   12.3683(3)
_cell_length_b                   13.3931(3)
_cell_length_c                   13.3561(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2212.44(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      66.66

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.273
_shelx_estimated_absorpt_T_min   0.232
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27010
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.300
_diffrn_reflns_theta_max         66.778
_diffrn_reflns_theta_full        66.778
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             3787
_reflns_number_gt                3597
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.931
_reflns_Friedel_fraction_full    0.931

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+0.4583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_abs_structure_details 
;
Flack x determined using 1571 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         3787
_refine_ls_number_parameters     301
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0440
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.048

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 0.29695(2) 0.74516(2) 0.59833(5) 0.01679(8) Uani 1 1 d . . . . .
Cl1 Cl 0.30715(8) 0.85797(8) 0.73826(7) 0.0288(2) Uani 1 1 d . . . . .
F1 F 0.64166(18) 0.9107(2) 0.4356(2) 0.0427(6) Uani 1 1 d . . . . .
F2 F 0.69342(18) 0.8860(2) 0.6121(3) 0.0513(8) Uani 1 1 d . . . . .
N1 N 0.3710(2) 0.8605(2) 0.5170(2) 0.0200(6) Uani 1 1 d . . . . .
N2 N 0.4614(3) 0.7273(2) 0.6324(2) 0.0240(7) Uani 1 1 d . . . . .
C1 C 0.3171(3) 0.9226(3) 0.4573(3) 0.0248(8) Uani 1 1 d . . . . .
H1 H 0.240446 0.923682 0.460860 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3685(3) 0.9861(3) 0.3899(3) 0.0301(9) Uani 1 1 d . . . . .
H2 H 0.328111 1.031474 0.350011 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4794(4) 0.9813(3) 0.3826(3) 0.0298(9) Uani 1 1 d . . . . .
H3 H 0.517279 1.020417 0.334707 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5338(3) 0.9187(3) 0.4460(3) 0.0259(8) Uani 1 1 d . . . . .
C5 C 0.4807(3) 0.8614(3) 0.5181(3) 0.0216(8) Uani 1 1 d . . . . .
C6 C 0.5292(3) 0.7977(2) 0.5948(4) 0.0243(7) Uani 1 1 d . . . . .
C7 C 0.6312(3) 0.8075(3) 0.6371(4) 0.0342(10) Uani 1 1 d . . . . .
C8 C 0.6685(4) 0.7422(4) 0.7082(4) 0.0426(12) Uani 1 1 d . . . . .
H8 H 0.739519 0.748457 0.734524 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6007(4) 0.6675(4) 0.7406(4) 0.0389(10) Uani 1 1 d . . . . .
H9 H 0.624591 0.619540 0.788070 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4966(3) 0.6639(3) 0.7023(3) 0.0304(9) Uani 1 1 d . . . . .
H10 H 0.448435 0.614389 0.726721 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1206(3) 0.7440(3) 0.5625(3) 0.0220(9) Uani 1 1 d . . . . .
C12 C 0.1407(3) 0.6907(3) 0.6526(3) 0.0233(8) Uani 1 1 d . . . . .
H12 H 0.103922 0.709563 0.712143 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2142(3) 0.6104(3) 0.6553(3) 0.0255(9) Uani 1 1 d . . . . .
H13 H 0.224861 0.574818 0.716099 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2722(3) 0.5821(3) 0.5689(3) 0.0249(9) Uani 1 1 d . . . . .
C15 C 0.2573(3) 0.6367(3) 0.4795(3) 0.0249(8) Uani 1 1 d . . . . .
H15 H 0.297258 0.619978 0.421155 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1823(3) 0.7166(3) 0.4774(3) 0.0229(8) Uani 1 1 d . . . . .
H16 H 0.173007 0.752924 0.416908 0.028 Uiso 1 1 calc R U . . .
C17 C 0.0347(3) 0.8243(3) 0.5527(3) 0.0277(9) Uani 1 1 d . . . . .
H17 H 0.058365 0.871287 0.498831 0.033 Uiso 1 1 calc R U . . .
C18 C -0.0700(4) 0.7748(4) 0.5180(4) 0.0386(11) Uani 1 1 d . . . . .
H18A H -0.056607 0.737872 0.455850 0.058 Uiso 1 1 calc R U . . .
H18B H -0.124952 0.826138 0.506022 0.058 Uiso 1 1 calc R U . . .
H18C H -0.095571 0.728645 0.569733 0.058 Uiso 1 1 calc R U . . .
C19 C 0.0174(4) 0.8848(3) 0.6469(4) 0.0396(11) Uani 1 1 d . . . . .
H19A H 0.086434 0.913404 0.668676 0.059 Uiso 1 1 calc R U . . .
H19B H -0.011229 0.841424 0.699782 0.059 Uiso 1 1 calc R U . . .
H19C H -0.034177 0.938641 0.633437 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3490(4) 0.4953(3) 0.5703(3) 0.0350(11) Uani 1 1 d . . . . .
H20A H 0.372818 0.482824 0.639150 0.053 Uiso 1 1 calc R U . . .
H20B H 0.411891 0.510552 0.528359 0.053 Uiso 1 1 calc R U . . .
H20C H 0.312413 0.435806 0.544255 0.053 Uiso 1 1 calc R U . . .
P1 P 0.59258(8) 0.61075(8) 0.37073(8) 0.0274(2) Uani 1 1 d . . . . .
F3 F 0.5920(3) 0.5673(3) 0.4812(2) 0.0577(8) Uani 1 1 d . . . . .
F4 F 0.6887(2) 0.5372(2) 0.3401(2) 0.0569(8) Uani 1 1 d . . . . .
F5 F 0.5055(3) 0.5308(2) 0.3357(3) 0.0624(9) Uani 1 1 d . . . . .
F6 F 0.6787(2) 0.6926(3) 0.4038(3) 0.0588(8) Uani 1 1 d . . . . .
F7 F 0.4964(2) 0.6845(2) 0.3987(2) 0.0493(7) Uani 1 1 d . . . . .
F8 F 0.5942(2) 0.6554(2) 0.2599(2) 0.0474(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 N2 2.098(3) . ?
Ru1 N1 2.099(3) . ?
Ru1 C16 2.184(4) . ?
Ru1 C12 2.189(4) . ?
Ru1 C15 2.206(4) . ?
Ru1 C13 2.210(4) . ?
Ru1 C11 2.233(4) . ?
Ru1 C14 2.239(4) . ?
Ru1 Cl1 2.4066(11) . ?
F1 C4 1.346(4) . ?
F2 C7 1.345(5) . ?
N1 C1 1.331(5) . ?
N1 C5 1.357(5) . ?
N2 C10 1.335(5) . ?
N2 C6 1.357(5) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(6) . ?
C5 C6 1.462(6) . ?
C6 C7 1.390(6) . ?
C7 C8 1.370(7) . ?
C8 C9 1.375(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.418(6) . ?
C11 C12 1.421(6) . ?
C11 C17 1.517(5) . ?
C12 C13 1.409(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(6) . ?
C14 C20 1.502(6) . ?
C15 C16 1.415(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.512(7) . ?
C17 C18 1.526(6) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P1 F3 1.586(3) . ?
P1 F5 1.589(3) . ?
P1 F7 1.591(3) . ?
P1 F6 1.591(3) . ?
P1 F8 1.597(3) . ?
P1 F4 1.597(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 76.87(12) . . ?
N2 Ru1 C16 140.38(14) . . ?
N1 Ru1 C16 91.71(14) . . ?
N2 Ru1 C12 138.24(14) . . ?
N1 Ru1 C12 143.33(13) . . ?
C16 Ru1 C12 67.26(15) . . ?
N2 Ru1 C15 107.27(14) . . ?
N1 Ru1 C15 102.08(13) . . ?
C16 Ru1 C15 37.61(15) . . ?
C12 Ru1 C15 79.78(15) . . ?
N2 Ru1 C13 106.33(14) . . ?
N1 Ru1 C13 168.95(15) . . ?
C16 Ru1 C13 79.11(15) . . ?
C12 Ru1 C13 37.35(14) . . ?
C15 Ru1 C13 66.88(15) . . ?
N2 Ru1 C11 173.07(13) . . ?
N1 Ru1 C11 108.70(13) . . ?
C16 Ru1 C11 37.44(15) . . ?
C12 Ru1 C11 37.48(15) . . ?
C15 Ru1 C11 67.93(15) . . ?
C13 Ru1 C11 67.42(14) . . ?
N2 Ru1 C14 93.41(14) . . ?
N1 Ru1 C14 133.35(13) . . ?
C16 Ru1 C14 67.08(14) . . ?
C12 Ru1 C14 67.22(14) . . ?
C15 Ru1 C14 37.04(15) . . ?
C13 Ru1 C14 36.96(14) . . ?
C11 Ru1 C14 79.78(14) . . ?
N2 Ru1 Cl1 81.49(9) . . ?
N1 Ru1 Cl1 85.24(9) . . ?
C16 Ru1 Cl1 135.95(11) . . ?
C12 Ru1 Cl1 89.89(11) . . ?
C15 Ru1 Cl1 169.55(11) . . ?
C13 Ru1 Cl1 105.63(12) . . ?
C11 Ru1 Cl1 102.81(11) . . ?
C14 Ru1 Cl1 139.06(10) . . ?
C1 N1 C5 120.1(3) . . ?
C1 N1 Ru1 123.5(3) . . ?
C5 N1 Ru1 115.9(3) . . ?
C10 N2 C6 120.0(3) . . ?
C10 N2 Ru1 122.7(3) . . ?
C6 N2 Ru1 116.0(2) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
F1 C4 C3 118.1(4) . . ?
F1 C4 C5 119.6(4) . . ?
C3 C4 C5 122.2(4) . . ?
N1 C5 C4 117.9(4) . . ?
N1 C5 C6 114.4(3) . . ?
C4 C5 C6 127.7(3) . . ?
N2 C6 C7 118.4(4) . . ?
N2 C6 C5 114.3(3) . . ?
C7 C6 C5 127.0(3) . . ?
F2 C7 C8 118.6(4) . . ?
F2 C7 C6 119.5(4) . . ?
C8 C7 C6 121.8(4) . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 118.4(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C16 C11 C12 117.0(3) . . ?
C16 C11 C17 119.4(4) . . ?
C12 C11 C17 123.5(4) . . ?
C16 C11 Ru1 69.4(2) . . ?
C12 C11 Ru1 69.6(2) . . ?
C17 C11 Ru1 134.3(3) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 Ru1 72.1(2) . . ?
C11 C12 Ru1 72.9(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
Ru1 C12 H12 127.7 . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 Ru1 70.5(2) . . ?
C14 C13 Ru1 72.6(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
Ru1 C13 H13 129.8 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 C20 121.3(4) . . ?
C15 C14 C20 119.6(4) . . ?
C13 C14 Ru1 70.4(2) . . ?
C15 C14 Ru1 70.2(2) . . ?
C20 C14 Ru1 131.8(3) . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 Ru1 72.7(2) . . ?
C16 C15 Ru1 70.3(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
Ru1 C15 H15 129.0 . . ?
C15 C16 C11 122.2(4) . . ?
C15 C16 Ru1 72.1(2) . . ?
C11 C16 Ru1 73.2(2) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
Ru1 C16 H16 128.1 . . ?
C19 C17 C11 114.0(3) . . ?
C19 C17 C18 111.5(4) . . ?
C11 C17 C18 108.2(3) . . ?
C19 C17 H17 107.6 . . ?
C11 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F3 P1 F5 91.3(2) . . ?
F3 P1 F7 90.36(16) . . ?
F5 P1 F7 88.93(17) . . ?
F3 P1 F6 89.90(18) . . ?
F5 P1 F6 178.6(2) . . ?
F7 P1 F6 90.42(17) . . ?
F3 P1 F8 179.4(2) . . ?
F5 P1 F8 89.31(18) . . ?
F7 P1 F8 89.69(16) . . ?
F6 P1 F8 89.48(17) . . ?
F3 P1 F4 90.87(17) . . ?
F5 P1 F4 90.78(19) . . ?
F7 P1 F4 178.74(18) . . ?
F6 P1 F4 89.85(18) . . ?
F8 P1 F4 89.08(16) . . ?

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
C5 N1 C1 C2 3.9(6) . . . . ?
Ru1 N1 C1 C2 -167.6(3) . . . . ?
N1 C1 C2 C3 2.4(6) . . . . ?
C1 C2 C3 C4 -3.8(6) . . . . ?
C2 C3 C4 F1 177.0(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C1 N1 C5 C4 -8.5(5) . . . . ?
Ru1 N1 C5 C4 163.7(3) . . . . ?
C1 N1 C5 C6 173.5(4) . . . . ?
Ru1 N1 C5 C6 -14.4(4) . . . . ?
F1 C4 C5 N1 -170.8(3) . . . . ?
C3 C4 C5 N1 7.1(6) . . . . ?
F1 C4 C5 C6 7.0(6) . . . . ?
C3 C4 C5 C6 -175.1(4) . . . . ?
C10 N2 C6 C7 -5.9(6) . . . . ?
Ru1 N2 C6 C7 161.5(3) . . . . ?
C10 N2 C6 C5 179.3(4) . . . . ?
Ru1 N2 C6 C5 -13.3(5) . . . . ?
N1 C5 C6 N2 18.1(5) . . . . ?
C4 C5 C6 N2 -159.7(4) . . . . ?
N1 C5 C6 C7 -156.1(4) . . . . ?
C4 C5 C6 C7 26.0(7) . . . . ?
N2 C6 C7 F2 -169.8(4) . . . . ?
C5 C6 C7 F2 4.3(7) . . . . ?
N2 C6 C7 C8 6.6(7) . . . . ?
C5 C6 C7 C8 -179.3(4) . . . . ?
F2 C7 C8 C9 173.9(4) . . . . ?
C6 C7 C8 C9 -2.5(7) . . . . ?
C7 C8 C9 C10 -2.2(7) . . . . ?
C6 N2 C10 C9 1.3(6) . . . . ?
Ru1 N2 C10 C9 -165.2(3) . . . . ?
C8 C9 C10 N2 2.9(7) . . . . ?
C16 C11 C12 C13 -3.6(5) . . . . ?
C17 C11 C12 C13 173.9(4) . . . . ?
Ru1 C11 C12 C13 -55.9(3) . . . . ?
C16 C11 C12 Ru1 52.3(3) . . . . ?
C17 C11 C12 Ru1 -130.3(4) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
Ru1 C12 C13 C14 -54.6(3) . . . . ?
C11 C12 C13 Ru1 56.2(3) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
Ru1 C13 C14 C15 -52.4(3) . . . . ?
C12 C13 C14 C20 -178.7(4) . . . . ?
Ru1 C13 C14 C20 127.7(4) . . . . ?
C12 C13 C14 Ru1 53.6(3) . . . . ?
C13 C14 C15 C16 -1.9(6) . . . . ?
C20 C14 C15 C16 178.0(3) . . . . ?
Ru1 C14 C15 C16 -54.4(3) . . . . ?
C13 C14 C15 Ru1 52.5(3) . . . . ?
C20 C14 C15 Ru1 -127.6(4) . . . . ?
C14 C15 C16 C11 -0.2(6) . . . . ?
Ru1 C15 C16 C11 -55.8(3) . . . . ?
C14 C15 C16 Ru1 55.6(3) . . . . ?
C12 C11 C16 C15 2.9(5) . . . . ?
C17 C11 C16 C15 -174.7(3) . . . . ?
Ru1 C11 C16 C15 55.3(3) . . . . ?
C12 C11 C16 Ru1 -52.4(3) . . . . ?
C17 C11 C16 Ru1 130.1(3) . . . . ?
C16 C11 C17 C19 -149.1(4) . . . . ?
C12 C11 C17 C19 33.5(5) . . . . ?
Ru1 C11 C17 C19 -60.0(5) . . . . ?
C16 C11 C17 C18 86.3(4) . . . . ?
C12 C11 C17 C18 -91.1(5) . . . . ?
Ru1 C11 C17 C18 175.4(3) . . . . ?

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1867662'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'George Biggs'
_cambridge_user_crsid            gb531
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             GB_189
_cambridge_data_id               PB_B1_0010
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 Cl F2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C17 H14 Cl F8 N2 P Ru'
_chemical_formula_weight         565.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.1872(3)
_cell_length_b                   11.6858(4)
_cell_length_c                   11.9743(4)
_cell_angle_alpha                99.964(2)
_cell_angle_beta                 97.263(2)
_cell_angle_gamma                101.058(2)
_cell_volume                     958.79(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6408
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      66.73

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.488
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12013
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.800
_diffrn_reflns_theta_max         66.729
_diffrn_reflns_theta_full        66.729
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3393
_reflns_number_gt                2868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.7373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3393
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.115

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 0.52840(5) 0.23820(3) 0.23703(3) 0.02196(13) Uani 1 1 d . . . . .
Cl1 Cl 0.22589(16) 0.26759(11) 0.28187(11) 0.0341(3) Uani 1 1 d . . . . .
F1 F 0.6478(5) 0.1664(3) 0.6682(3) 0.0505(9) Uani 1 1 d . . . . .
F2 F 0.6135(5) 0.6699(3) 0.1263(3) 0.0464(8) Uani 1 1 d . . . . .
N1 N 0.6198(5) 0.2859(3) 0.4143(3) 0.0238(8) Uani 1 1 d . . . . .
N2 N 0.6070(5) 0.4237(3) 0.2665(3) 0.0239(8) Uani 1 1 d . . . . .
C1 C 0.6027(7) 0.2089(4) 0.4844(4) 0.0292(11) Uani 1 1 d . . . . .
H1 H 0.543952 0.127422 0.454319 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6703(7) 0.2471(5) 0.6008(4) 0.0338(12) Uani 1 1 d . . . . .
C3 C 0.7546(7) 0.3628(5) 0.6476(4) 0.0347(12) Uani 1 1 d . . . . .
H3 H 0.802924 0.388065 0.727561 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7671(7) 0.4421(5) 0.5747(4) 0.0328(12) Uani 1 1 d . . . . .
H4 H 0.824237 0.523835 0.604370 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6970(6) 0.4032(4) 0.4585(4) 0.0255(10) Uani 1 1 d . . . . .
C6 C 0.6910(6) 0.4816(4) 0.3759(4) 0.0242(10) Uani 1 1 d . . . . .
C7 C 0.7530(7) 0.6036(4) 0.4025(4) 0.0317(11) Uani 1 1 d . . . . .
H7 H 0.810044 0.642720 0.478892 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7322(7) 0.6694(4) 0.3175(5) 0.0342(12) Uani 1 1 d . . . . .
H8 H 0.779260 0.753251 0.333341 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6430(7) 0.6103(4) 0.2117(4) 0.0325(11) Uani 1 1 d . . . . .
C10 C 0.5796(7) 0.4875(4) 0.1855(4) 0.0303(11) Uani 1 1 d . . . . .
H10 H 0.516815 0.448563 0.110073 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3856(7) 0.0588(4) 0.1342(4) 0.0319(12) Uani 1 1 d . . . . .
C12 C 0.4116(7) 0.1416(5) 0.0595(4) 0.0334(12) Uani 1 1 d . . . . .
H12 H 0.304766 0.149569 0.008253 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5942(7) 0.2109(4) 0.0617(4) 0.0309(11) Uani 1 1 d . . . . .
H13 H 0.610650 0.264743 0.010894 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7534(7) 0.2020(4) 0.1379(4) 0.0304(11) Uani 1 1 d . . . . .
H14 H 0.876551 0.250262 0.139469 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7293(7) 0.1215(4) 0.2115(4) 0.0327(12) Uani 1 1 d . . . . .
H15 H 0.836310 0.115158 0.263492 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5450(8) 0.0492(4) 0.2086(4) 0.0330(12) Uani 1 1 d . . . . .
H16 H 0.530231 -0.006269 0.257953 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1868(8) -0.0126(5) 0.1345(5) 0.0446(14) Uani 1 1 d . . . . .
H17A H 0.177862 -0.029527 0.211199 0.067 Uiso 1 1 calc R U . . .
H17B H 0.162380 -0.087666 0.078227 0.067 Uiso 1 1 calc R U . . .
H17C H 0.091101 0.033074 0.114127 0.067 Uiso 1 1 calc R U . . .
P1 P 0.000000 0.000000 0.500000 0.0304(4) Uani 1 2 d S . P . .
F11 F 0.2254(5) 0.0326(3) 0.5057(4) 0.0787(13) Uani 1 1 d . . . . .
F12 F 0.0293(7) 0.0436(3) 0.6345(3) 0.0778(13) Uani 1 1 d . . . . .
F13 F -0.0103(4) 0.1321(3) 0.4847(3) 0.0460(8) Uani 1 1 d . . . . .
P2 P 0.000000 0.500000 0.000000 0.0354(4) Uani 1 2 d S . P . .
F21 F -0.0088(7) 0.3652(3) -0.0505(3) 0.0755(12) Uani 1 1 d . . . . .
F22 F 0.2261(5) 0.5234(4) 0.0369(3) 0.0720(12) Uani 1 1 d . . . . .
F23 F -0.0312(5) 0.4685(3) 0.1217(3) 0.0530(9) 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 N1 2.085(4) . ?
Ru1 N2 2.087(4) . ?
Ru1 C15 2.182(5) . ?
Ru1 C14 2.186(5) . ?
Ru1 C13 2.193(4) . ?
Ru1 C12 2.203(5) . ?
Ru1 C16 2.204(5) . ?
Ru1 C11 2.219(5) . ?
Ru1 Cl1 2.3773(12) . ?
F1 C2 1.343(5) . ?
F2 C9 1.351(5) . ?
N1 C1 1.333(6) . ?
N1 C5 1.360(6) . ?
N2 C10 1.339(6) . ?
N2 C6 1.369(6) . ?
C1 C2 1.381(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(7) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.461(6) . ?
C6 C7 1.378(7) . ?
C7 C8 1.388(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.347(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(7) . ?
C10 H10 0.9500 . ?
C11 C16 1.395(7) . ?
C11 C12 1.430(7) . ?
C11 C17 1.511(7) . ?
C12 C13 1.398(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.421(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
P1 F12 1.577(3) 2_556 ?
P1 F12 1.577(3) . ?
P1 F11 1.581(3) . ?
P1 F11 1.581(3) 2_556 ?
P1 F13 1.600(3) 2_556 ?
P1 F13 1.600(3) . ?
P2 F21 1.573(4) . ?
P2 F21 1.573(4) 2_565 ?
P2 F22 1.587(3) 2_565 ?
P2 F22 1.587(3) . ?
P2 F23 1.596(3) . ?
P2 F23 1.596(3) 2_565 ?

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
N1 Ru1 N2 76.92(14) . . ?
N1 Ru1 C15 93.48(16) . . ?
N2 Ru1 C15 123.97(17) . . ?
N1 Ru1 C14 114.36(16) . . ?
N2 Ru1 C14 97.12(16) . . ?
C15 Ru1 C14 37.33(18) . . ?
N1 Ru1 C13 150.20(17) . . ?
N2 Ru1 C13 94.92(16) . . ?
C15 Ru1 C13 67.10(18) . . ?
C14 Ru1 C13 37.36(18) . . ?
N1 Ru1 C12 165.20(17) . . ?
N2 Ru1 C12 117.80(17) . . ?
C15 Ru1 C12 79.63(19) . . ?
C14 Ru1 C12 67.44(18) . . ?
C13 Ru1 C12 37.07(18) . . ?
N1 Ru1 C16 99.63(16) . . ?
N2 Ru1 C16 161.70(17) . . ?
C15 Ru1 C16 37.80(18) . . ?
C14 Ru1 C16 67.62(18) . . ?
C13 Ru1 C16 79.10(18) . . ?
C12 Ru1 C16 66.93(19) . . ?
N1 Ru1 C11 127.48(17) . . ?
N2 Ru1 C11 154.50(17) . . ?
C15 Ru1 C11 67.55(18) . . ?
C14 Ru1 C11 80.12(18) . . ?
C13 Ru1 C11 67.44(18) . . ?
C12 Ru1 C11 37.74(18) . . ?
C16 Ru1 C11 36.75(18) . . ?
N1 Ru1 Cl1 84.74(10) . . ?
N2 Ru1 Cl1 85.28(10) . . ?
C15 Ru1 Cl1 149.58(14) . . ?
C14 Ru1 Cl1 160.83(13) . . ?
C13 Ru1 Cl1 123.58(13) . . ?
C12 Ru1 Cl1 94.56(14) . . ?
C16 Ru1 Cl1 112.50(14) . . ?
C11 Ru1 Cl1 89.53(13) . . ?
C1 N1 C5 119.7(4) . . ?
C1 N1 Ru1 123.7(3) . . ?
C5 N1 Ru1 116.7(3) . . ?
C10 N2 C6 119.2(4) . . ?
C10 N2 Ru1 123.9(3) . . ?
C6 N2 Ru1 116.9(3) . . ?
N1 C1 C2 120.1(5) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
F1 C2 C3 120.2(5) . . ?
F1 C2 C1 117.9(5) . . ?
C3 C2 C1 121.9(5) . . ?
C2 C3 C4 117.4(5) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.5(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 124.2(4) . . ?
N2 C6 C7 120.9(4) . . ?
N2 C6 C5 113.9(4) . . ?
C7 C6 C5 125.1(4) . . ?
C6 C7 C8 119.9(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 117.7(5) . . ?
C9 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
C8 C9 F2 120.4(5) . . ?
C8 C9 C10 122.1(5) . . ?
F2 C9 C10 117.5(4) . . ?
N2 C10 C9 120.0(4) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C16 C11 C12 118.7(5) . . ?
C16 C11 C17 121.4(5) . . ?
C12 C11 C17 119.8(5) . . ?
C16 C11 Ru1 71.0(3) . . ?
C12 C11 Ru1 70.5(3) . . ?
C17 C11 Ru1 128.2(4) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 Ru1 71.1(3) . . ?
C11 C12 Ru1 71.8(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
Ru1 C12 H12 129.6 . . ?
C12 C13 C14 120.9(5) . . ?
C12 C13 Ru1 71.9(3) . . ?
C14 C13 Ru1 71.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
Ru1 C13 H13 130.2 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 Ru1 71.2(3) . . ?
C13 C14 Ru1 71.6(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
Ru1 C14 H14 129.2 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 Ru1 71.5(3) . . ?
C16 C15 Ru1 72.0(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
Ru1 C15 H15 128.9 . . ?
C11 C16 C15 120.7(5) . . ?
C11 C16 Ru1 72.2(3) . . ?
C15 C16 Ru1 70.2(3) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
Ru1 C16 H16 130.6 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F12 P1 F12 180.0 2_556 . ?
F12 P1 F11 90.6(2) 2_556 . ?
F12 P1 F11 89.4(2) . . ?
F12 P1 F11 89.4(2) 2_556 2_556 ?
F12 P1 F11 90.6(2) . 2_556 ?
F11 P1 F11 180.0 . 2_556 ?
F12 P1 F13 89.39(18) 2_556 2_556 ?
F12 P1 F13 90.61(18) . 2_556 ?
F11 P1 F13 90.31(17) . 2_556 ?
F11 P1 F13 89.69(17) 2_556 2_556 ?
F12 P1 F13 90.61(18) 2_556 . ?
F12 P1 F13 89.39(18) . . ?
F11 P1 F13 89.69(17) . . ?
F11 P1 F13 90.31(17) 2_556 . ?
F13 P1 F13 180.0(2) 2_556 . ?
F21 P2 F21 180.0 . 2_565 ?
F21 P2 F22 89.3(2) . 2_565 ?
F21 P2 F22 90.7(2) 2_565 2_565 ?
F21 P2 F22 90.7(2) . . ?
F21 P2 F22 89.3(2) 2_565 . ?
F22 P2 F22 180.0 2_565 . ?
F21 P2 F23 90.15(19) . . ?
F21 P2 F23 89.85(19) 2_565 . ?
F22 P2 F23 89.52(17) 2_565 . ?
F22 P2 F23 90.47(17) . . ?
F21 P2 F23 89.85(19) . 2_565 ?
F21 P2 F23 90.15(19) 2_565 2_565 ?
F22 P2 F23 90.48(17) 2_565 2_565 ?
F22 P2 F23 89.53(17) . 2_565 ?
F23 P2 F23 180.0 . 2_565 ?

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
C5 N1 C1 C2 -2.6(7) . . . . ?
Ru1 N1 C1 C2 178.7(3) . . . . ?
N1 C1 C2 F1 179.3(4) . . . . ?
N1 C1 C2 C3 0.3(8) . . . . ?
F1 C2 C3 C4 -177.7(4) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C1 N1 C5 C4 3.4(6) . . . . ?
Ru1 N1 C5 C4 -177.9(3) . . . . ?
C1 N1 C5 C6 -174.0(4) . . . . ?
Ru1 N1 C5 C6 4.7(5) . . . . ?
C3 C4 C5 N1 -1.9(7) . . . . ?
C3 C4 C5 C6 175.3(4) . . . . ?
C10 N2 C6 C7 -2.2(6) . . . . ?
Ru1 N2 C6 C7 177.9(3) . . . . ?
C10 N2 C6 C5 174.7(4) . . . . ?
Ru1 N2 C6 C5 -5.1(5) . . . . ?
N1 C5 C6 N2 0.3(6) . . . . ?
C4 C5 C6 N2 -177.0(4) . . . . ?
N1 C5 C6 C7 177.0(4) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
N2 C6 C7 C8 -0.5(7) . . . . ?
C5 C6 C7 C8 -177.1(4) . . . . ?
C6 C7 C8 C9 2.8(7) . . . . ?
C7 C8 C9 F2 178.1(4) . . . . ?
C7 C8 C9 C10 -2.5(8) . . . . ?
C6 N2 C10 C9 2.6(7) . . . . ?
Ru1 N2 C10 C9 -177.6(3) . . . . ?
C8 C9 C10 N2 -0.2(8) . . . . ?
F2 C9 C10 N2 179.3(4) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
C17 C11 C12 C13 177.8(5) . . . . ?
Ru1 C11 C12 C13 54.2(4) . . . . ?
C16 C11 C12 Ru1 -54.1(4) . . . . ?
C17 C11 C12 Ru1 123.6(4) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
Ru1 C12 C13 C14 53.5(4) . . . . ?
C11 C12 C13 Ru1 -54.5(4) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
Ru1 C13 C14 C15 54.7(4) . . . . ?
C12 C13 C14 Ru1 -53.8(4) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
Ru1 C14 C15 C16 55.1(4) . . . . ?
C13 C14 C15 Ru1 -54.9(4) . . . . ?
C12 C11 C16 C15 0.9(7) . . . . ?
C17 C11 C16 C15 -176.7(5) . . . . ?
Ru1 C11 C16 C15 -52.9(4) . . . . ?
C12 C11 C16 Ru1 53.8(4) . . . . ?
C17 C11 C16 Ru1 -123.8(5) . . . . ?
C14 C15 C16 C11 -1.1(7) . . . . ?
Ru1 C15 C16 C11 53.8(4) . . . . ?
C14 C15 C16 Ru1 -54.9(4) . . . . ?

