# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
# 
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1472239'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H49 Cl2 F2 N4 O2 Ru2, P F6'
_chemical_formula_sum            'C52 H49 Cl2 F8 N4 O2 P Ru2'
_chemical_formula_weight         1217.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2730(2)
_cell_length_b                   9.9670(2)
_cell_length_c                   13.7840(4)
_cell_angle_alpha                101.1000(10)
_cell_angle_beta                 93.4140(10)
_cell_angle_gamma                100.4010(10)
_cell_volume                     1223.71(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24304
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Using multiple and symmetry related data measurements via the program SORTAV
See R. H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 Detector set at 30 mm from sample with different 2theta offsets
 1 degree phi exposures for chi=0 degree settings
 1 degree omega exposures for chi=90 degree settings 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      148.15
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4914
_reflns_number_total             5582
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+0.4451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          
;
Reflections -1 0 1, 0 0 1, 0 1 0 omitted as obscured by beamstop.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Ru1(0.5) F2A(0.5) F4A(0.5) F3A(0.5) F4B(0.5) F2B(0.5) F3B(0.5)
 Ru2(0.5)
 Fixed X: Ru1(0.289399) P1(0.5)
 Fixed Y: Ru1(0.3998) P1(0)
 Fixed Z: Ru1(0.2538) P1(0.5)
3.a Ternary CH refined with riding coordinates:
 C24(H24)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C12(H12), C20(H20), C7(H7), C4(H4), C22(H22), C19(H19),
 C3(H3), C23(H23), C15(H15), C13(H13), C14(H14), C5(H5)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.2894 0.3998 0.2538 0.0225(7) Uani 0.5 1 d . . . A 1
Cl1 Cl 0.41584(7) 0.52720(6) 0.14403(5) 0.02984(14) Uani 1 1 d . . . . .
O1 O 0.12181(19) 0.07305(18) 0.01011(13) 0.0308(4) Uani 1 1 d . . . . .
N1 N 0.2708(2) 0.2225(2) 0.13982(15) 0.0250(4) Uani 1 1 d . . . . .
N2 N 0.0997(2) 0.4017(2) 0.16041(15) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.0745(3) 0.6351(3) 0.2375(2) 0.0308(5) Uani 1 1 d . . . . .
H2 H 0.1666 0.6489 0.2758 0.037 Uiso 1 1 calc R . . . .
C10 C 0.1520(3) 0.1857(2) 0.07808(18) 0.0256(5) Uani 1 1 d . . . . .
C8 C -0.0718(3) 0.2713(3) 0.0213(2) 0.0304(5) Uani 1 1 d . . . . .
H8 H -0.0979 0.1910 -0.0307 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0548(3) 0.2895(3) 0.08751(18) 0.0254(5) Uani 1 1 d . . . . .
C12 C 0.5155(3) 0.1684(3) 0.1147(2) 0.0332(6) Uani 1 1 d . . . . .
H12 H 0.5478 0.2576 0.1000 0.040 Uiso 1 1 calc R . . . .
C1 C 0.0214(3) 0.5084(3) 0.16892(18) 0.0265(5) Uani 1 1 d . . . . .
C11 C 0.3723(3) 0.1295(3) 0.13736(18) 0.0262(5) Uani 1 1 d . . . . .
C6 C -0.1120(3) 0.4924(3) 0.1080(2) 0.0306(5) Uani 1 1 d . . . . .
C20 C 0.3047(3) 0.2641(3) 0.35995(18) 0.0297(5) Uani 1 1 d . . . . .
H20 H 0.2931 0.1656 0.3494 0.036 Uiso 1 1 calc R . . A .
C7 C -0.1570(3) 0.3707(3) 0.0330(2) 0.0325(6) Uani 1 1 d . . . . .
H7 H -0.2455 0.3582 -0.0090 0.039 Uiso 1 1 calc R . . . .
C4 C -0.1435(3) 0.7193(3) 0.1931(2) 0.0391(6) Uani 1 1 d . . . . .
H4 H -0.2010 0.7897 0.2047 0.047 Uiso 1 1 calc R . . . .
C22 C 0.2055(3) 0.4743(3) 0.39339(19) 0.0323(6) Uani 1 1 d . . . . .
H22 H 0.1246 0.5195 0.4054 0.039 Uiso 1 1 calc R . . A .
C19 C 0.4470(3) 0.3452(3) 0.35804(19) 0.0317(6) Uani 1 1 d . . . . .
H19 H 0.5282 0.3001 0.3465 0.038 Uiso 1 1 calc R . . A .
C18 C 0.4691(3) 0.4915(3) 0.37303(19) 0.0320(6) Uani 1 1 d . . . . .
C3 C -0.0068(3) 0.7385(3) 0.2489(2) 0.0358(6) Uani 1 1 d . . . . .
H3 H 0.0297 0.8238 0.2949 0.043 Uiso 1 1 calc R . . . .
P1 P 0.5000 0.0000 0.5000 0.0471(3) Uani 1 2 d S T P B 1
F1 F 0.19236(18) -0.03277(16) 0.18892(13) 0.0402(4) Uani 1 1 d . . . . .
C16 C 0.3313(3) 0.0014(3) 0.16247(19) 0.0311(5) Uani 1 1 d . . . . .
C17 C 0.6167(3) 0.5768(4) 0.3639(2) 0.0459(7) Uani 1 1 d . . . . .
H17A H 0.6745 0.5178 0.3241 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.6688 0.6150 0.4301 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.6030 0.6535 0.3314 0.069 Uiso 1 1 calc GR . . . .
C23 C 0.3461(3) 0.5563(3) 0.39238(19) 0.0325(6) Uani 1 1 d . . . . .
H23 H 0.3587 0.6550 0.4046 0.039 Uiso 1 1 calc R . . A .
C15 C 0.4251(3) -0.0916(3) 0.1625(2) 0.0396(7) Uani 1 1 d . . . . .
H15 H 0.3938 -0.1793 0.1799 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6120(3) 0.0760(3) 0.1137(2) 0.0414(7) Uani 1 1 d . . . . .
H13 H 0.7099 0.1016 0.0975 0.050 Uiso 1 1 calc R . . . .
C21 C 0.1803(3) 0.3250(3) 0.37697(19) 0.0308(5) Uani 1 1 d . . . . .
C14 C 0.5646(4) -0.0536(3) 0.1365(2) 0.0453(7) Uani 1 1 d . . . . .
H14 H 0.6302 -0.1170 0.1341 0.054 Uiso 1 1 calc R . . . .
F2A F 0.394(3) -0.082(2) 0.4026(19) 0.094(6) Uani 0.5 1 d . . . B 1
F4A F 0.389(2) 0.0802(15) 0.5422(13) 0.139(7) Uani 0.5 1 d . . . B 1
C24 C 0.0311(3) 0.2344(4) 0.3803(2) 0.0461(7) Uani 1 1 d . . . . .
H24 H 0.0272 0.1437 0.3330 0.055 Uiso 1 1 calc R . . . .
C25 C 0.0220(4) 0.2025(5) 0.4844(3) 0.0670(11) Uani 1 1 d . . . . .
H25A H 0.0268 0.2894 0.5331 0.100 Uiso 1 1 calc GR . . . .
H25B H 0.1045 0.1590 0.5007 0.100 Uiso 1 1 calc GR . . . .
H25C H -0.0712 0.1388 0.4862 0.100 Uiso 1 1 calc GR . . . .
C26 C -0.0989(4) 0.2897(5) 0.3513(3) 0.0676(11) Uani 1 1 d . . . . .
H26A H -0.1033 0.3748 0.3995 0.101 Uiso 1 1 calc GR . . . .
H26B H -0.1885 0.2199 0.3502 0.101 Uiso 1 1 calc GR . . . .
H26C H -0.0911 0.3111 0.2851 0.101 Uiso 1 1 calc GR . . . .
C5 C -0.1948(3) 0.6016(3) 0.1229(2) 0.0368(6) Uani 1 1 d . . . . .
H5 H -0.2853 0.5917 0.0837 0.044 Uiso 1 1 calc R . . . .
F3A F 0.441(2) -0.1146(16) 0.5567(13) 0.080(4) Uani 0.5 1 d . . . B 1
F4B F 0.3981(16) 0.1143(13) 0.5371(8) 0.075(2) Uani 0.5 1 d . . . B 1
F2B F 0.367(2) -0.069(3) 0.4198(18) 0.092(6) Uani 0.5 1 d . . . B 1
F3B F 0.425(2) -0.105(2) 0.5673(17) 0.095(5) Uani 0.5 1 d . . . B 1
Ru2 Ru 0.28768(5) 0.39270(8) 0.25153(4) 0.0223(7) Uani 0.5 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3853(6) . ?
Ru1 N1 2.100(2) . ?
Ru1 N2 2.123(2) . ?
Ru1 C20 2.190(2) . ?
Ru1 C22 2.167(3) . ?
Ru1 C19 2.199(2) . ?
Ru1 C18 2.204(2) . ?
Ru1 C23 2.190(3) . ?
Ru1 C21 2.209(3) . ?
Cl1 Ru2 2.4092(8) . ?
O1 C10 1.291(3) . ?
N1 C10 1.301(3) . ?
N1 C11 1.433(3) . ?
N1 Ru2 2.036(2) . ?
N2 C9 1.336(3) . ?
N2 C1 1.383(3) . ?
N2 Ru2 2.113(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.411(4) . ?
C2 C3 1.374(4) . ?
C10 C9 1.482(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(3) . ?
C8 C7 1.366(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(4) . ?
C12 C13 1.393(4) . ?
C1 C6 1.419(4) . ?
C11 C16 1.380(4) . ?
C6 C7 1.414(4) . ?
C6 C5 1.431(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.422(4) . ?
C20 C21 1.408(4) . ?
C20 Ru2 2.164(2) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.405(4) . ?
C4 C5 1.359(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(4) . ?
C22 C21 1.434(4) . ?
C22 Ru2 2.203(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.409(4) . ?
C19 Ru2 2.197(2) . ?
C18 C17 1.501(4) . ?
C18 C23 1.422(4) . ?
C18 Ru2 2.244(3) . ?
C3 H3 0.9500 . ?
P1 F2A 1.60(2) . ?
P1 F2A 1.60(2) 2_656 ?
P1 F4A 1.491(16) 2_656 ?
P1 F4A 1.491(16) . ?
P1 F3A 1.544(14) . ?
P1 F3A 1.544(14) 2_656 ?
P1 F4B 1.635(12) . ?
P1 F4B 1.635(12) 2_656 ?
P1 F2B 1.56(2) . ?
P1 F2B 1.56(2) 2_656 ?
P1 F3B 1.62(2) . ?
P1 F3B 1.62(2) 2_656 ?
F1 C16 1.362(3) . ?
C16 C15 1.382(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23 0.9500 . ?
C23 Ru2 2.249(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.370(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C21 C24 1.518(4) . ?
C21 Ru2 2.202(3) . ?
C14 H14 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.533(4) . ?
C24 C26 1.479(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Cl1 86.48(6) . . ?
N1 Ru1 N2 75.42(8) . . ?
N1 Ru1 C20 87.67(9) . . ?
N1 Ru1 C22 142.27(9) . . ?
N1 Ru1 C19 97.75(9) . . ?
N1 Ru1 C18 129.07(9) . . ?
N1 Ru1 C23 164.98(9) . . ?
N1 Ru1 C21 105.59(9) . . ?
N2 Ru1 Cl1 83.65(5) . . ?
N2 Ru1 C20 126.50(9) . . ?
N2 Ru1 C22 96.70(9) . . ?
N2 Ru1 C19 164.03(9) . . ?
N2 Ru1 C18 154.55(9) . . ?
N2 Ru1 C23 118.83(9) . . ?
N2 Ru1 C21 99.13(9) . . ?
C20 Ru1 Cl1 146.43(7) . . ?
C20 Ru1 C19 37.82(10) . . ?
C20 Ru1 C18 68.12(10) . . ?
C20 Ru1 C21 37.34(10) . . ?
C22 Ru1 Cl1 129.94(7) . . ?
C22 Ru1 C20 67.23(10) . . ?
C22 Ru1 C19 79.77(10) . . ?
C22 Ru1 C18 68.36(10) . . ?
C22 Ru1 C23 37.78(10) . . ?
C22 Ru1 C21 38.24(10) . . ?
C19 Ru1 Cl1 110.65(7) . . ?
C19 Ru1 C18 37.31(10) . . ?
C19 Ru1 C21 68.42(10) . . ?
C18 Ru1 Cl1 90.52(7) . . ?
C18 Ru1 C21 81.95(10) . . ?
C23 Ru1 Cl1 99.28(7) . . ?
C23 Ru1 C20 79.85(10) . . ?
C23 Ru1 C19 67.25(10) . . ?
C23 Ru1 C18 37.77(10) . . ?
C23 Ru1 C21 69.04(10) . . ?
C21 Ru1 Cl1 167.93(7) . . ?
C10 N1 Ru1 118.41(16) . . ?
C10 N1 C11 118.8(2) . . ?
C10 N1 Ru2 118.45(17) . . ?
C11 N1 Ru1 122.02(15) . . ?
C11 N1 Ru2 121.85(15) . . ?
C9 N2 Ru1 115.92(16) . . ?
C9 N2 C1 118.5(2) . . ?
C9 N2 Ru2 114.10(16) . . ?
C1 N2 Ru1 125.55(16) . . ?
C1 N2 Ru2 127.36(17) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
O1 C10 N1 124.4(2) . . ?
O1 C10 C9 121.3(2) . . ?
N1 C10 C9 114.2(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(2) . . ?
N2 C9 C10 115.1(2) . . ?
N2 C9 C8 123.3(2) . . ?
C8 C9 C10 121.5(2) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
N2 C1 C2 120.2(2) . . ?
N2 C1 C6 120.4(2) . . ?
C2 C1 C6 119.3(2) . . ?
C12 C11 N1 121.1(2) . . ?
C16 C11 N1 120.4(2) . . ?
C16 C11 C12 118.4(2) . . ?
C1 C6 C5 119.0(2) . . ?
C7 C6 C1 118.9(2) . . ?
C7 C6 C5 122.1(2) . . ?
Ru1 C20 H20 130.4 . . ?
C19 C20 Ru1 71.44(14) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 Ru2 72.22(14) . . ?
C21 C20 Ru1 72.07(14) . . ?
C21 C20 H20 118.9 . . ?
C21 C20 C19 122.2(2) . . ?
C21 C20 Ru2 72.64(14) . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
Ru1 C22 H22 129.3 . . ?
C23 C22 Ru1 71.99(15) . . ?
C23 C22 H22 118.8 . . ?
C23 C22 C21 122.4(2) . . ?
C23 C22 Ru2 73.30(15) . . ?
C21 C22 Ru1 72.47(15) . . ?
C21 C22 H22 118.8 . . ?
C21 C22 Ru2 70.94(15) . . ?
Ru1 C19 H19 130.8 . . ?
C20 C19 Ru1 70.74(14) . . ?
C20 C19 H19 119.6 . . ?
C20 C19 Ru2 69.72(14) . . ?
C18 C19 Ru1 71.54(14) . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 Ru2 73.34(15) . . ?
C19 C18 Ru1 71.15(14) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 C23 118.3(2) . . ?
C19 C18 Ru2 69.69(14) . . ?
C17 C18 Ru1 127.19(19) . . ?
C17 C18 Ru2 127.53(19) . . ?
C23 C18 Ru1 70.56(14) . . ?
C23 C18 C17 120.6(3) . . ?
C23 C18 Ru2 71.74(14) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
F2A P1 F2A 180.0 . 2_656 ?
F2A P1 F4B 96.5(10) . . ?
F2A P1 F4B 83.5(10) . 2_656 ?
F2A P1 F4B 83.5(10) 2_656 . ?
F2A P1 F4B 96.5(10) 2_656 2_656 ?
F2A P1 F3B 87.4(11) . 2_656 ?
F2A P1 F3B 87.4(11) 2_656 . ?
F2A P1 F3B 92.6(11) . . ?
F2A P1 F3B 92.6(11) 2_656 2_656 ?
F4A P1 F2A 85.6(12) 2_656 . ?
F4A P1 F2A 94.4(12) 2_656 2_656 ?
F4A P1 F2A 94.4(12) . . ?
F4A P1 F2A 85.6(12) . 2_656 ?
F4A P1 F4A 180.0 2_656 . ?
F4A P1 F3A 88.8(11) . . ?
F4A P1 F3A 91.2(11) . 2_656 ?
F4A P1 F3A 91.2(11) 2_656 . ?
F4A P1 F3A 88.8(11) 2_656 2_656 ?
F4A P1 F4B 12.0(11) 2_656 2_656 ?
F4A P1 F4B 12.0(11) . . ?
F4A P1 F4B 168.0(11) 2_656 . ?
F4A P1 F4B 168.0(11) . 2_656 ?
F4A P1 F2B 98.5(12) . 2_656 ?
F4A P1 F2B 81.5(12) 2_656 2_656 ?
F4A P1 F2B 98.5(12) 2_656 . ?
F4A P1 F2B 81.5(12) . . ?
F4A P1 F3B 99.0(10) . 2_656 ?
F4A P1 F3B 81.0(10) 2_656 2_656 ?
F4A P1 F3B 81.0(10) . . ?
F4A P1 F3B 99.0(10) 2_656 . ?
F3A P1 F2A 89.3(9) 2_656 . ?
F3A P1 F2A 90.7(9) 2_656 2_656 ?
F3A P1 F2A 90.7(9) . . ?
F3A P1 F2A 89.3(9) . 2_656 ?
F3A P1 F3A 180.0 . 2_656 ?
F3A P1 F4B 100.5(10) . . ?
F3A P1 F4B 79.5(10) . 2_656 ?
F3A P1 F4B 100.5(10) 2_656 2_656 ?
F3A P1 F4B 79.5(10) 2_656 . ?
F3A P1 F2B 93.7(10) 2_656 . ?
F3A P1 F2B 93.7(10) . 2_656 ?
F3A P1 F2B 86.3(10) . . ?
F3A P1 F2B 86.3(10) 2_656 2_656 ?
F3A P1 F3B 7.9(16) 2_656 2_656 ?
F3A P1 F3B 172.1(16) . 2_656 ?
F3A P1 F3B 172.1(16) 2_656 . ?
F3A P1 F3B 7.9(16) . . ?
F4B P1 F4B 180.0 . 2_656 ?
F2B P1 F2A 166.4(19) . 2_656 ?
F2B P1 F2A 166(2) 2_656 . ?
F2B P1 F2A 13.6(19) 2_656 2_656 ?
F2B P1 F2A 13.6(19) . . ?
F2B P1 F4B 95.3(11) . 2_656 ?
F2B P1 F4B 84.7(11) . . ?
F2B P1 F4B 95.3(11) 2_656 . ?
F2B P1 F4B 84.7(11) 2_656 2_656 ?
F2B P1 F2B 180.0 2_656 . ?
F2B P1 F3B 93.5(12) . 2_656 ?
F2B P1 F3B 86.5(12) 2_656 2_656 ?
F2B P1 F3B 86.5(12) . . ?
F2B P1 F3B 93.5(12) 2_656 . ?
F3B P1 F4B 87.3(10) . 2_656 ?
F3B P1 F4B 92.7(10) 2_656 2_656 ?
F3B P1 F4B 87.3(10) 2_656 . ?
F3B P1 F4B 92.7(10) . . ?
F3B P1 F3B 180.0 2_656 . ?
C11 C16 C15 122.8(3) . . ?
F1 C16 C11 117.9(2) . . ?
F1 C16 C15 119.3(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Ru1 C23 H23 130.9 . . ?
C22 C23 Ru1 70.23(15) . . ?
C22 C23 C18 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 Ru2 69.77(15) . . ?
C18 C23 Ru1 71.66(14) . . ?
C18 C23 H23 119.9 . . ?
C18 C23 Ru2 71.35(14) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 H15 121.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C20 C21 Ru1 70.59(14) . . ?
C20 C21 C22 116.1(2) . . ?
C20 C21 C24 120.3(3) . . ?
C20 C21 Ru2 69.74(14) . . ?
C22 C21 Ru1 69.28(14) . . ?
C22 C21 C24 123.6(3) . . ?
C22 C21 Ru2 71.06(15) . . ?
C24 C21 Ru1 131.99(19) . . ?
C24 C21 Ru2 130.86(19) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C21 C24 H24 107.1 . . ?
C21 C24 C25 108.7(3) . . ?
C25 C24 H24 107.1 . . ?
C26 C24 C21 116.1(3) . . ?
C26 C24 H24 107.1 . . ?
C26 C24 C25 110.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
N1 Ru2 Cl1 87.30(6) . . ?
N1 Ru2 N2 76.99(8) . . ?
N1 Ru2 C20 90.04(9) . . ?
N1 Ru2 C22 144.54(10) . . ?
N1 Ru2 C19 99.80(9) . . ?
N1 Ru2 C18 130.43(10) . . ?
N1 Ru2 C23 166.07(10) . . ?
N1 Ru2 C21 108.16(10) . . ?
N2 Ru2 Cl1 83.26(6) . . ?
N2 Ru2 C20 128.42(9) . . ?
N2 Ru2 C22 95.89(9) . . ?
N2 Ru2 C19 166.48(10) . . ?
N2 Ru2 C18 151.22(10) . . ?
N2 Ru2 C23 116.62(9) . . ?
N2 Ru2 C21 99.66(9) . . ?
C20 Ru2 Cl1 146.58(8) . . ?
C20 Ru2 C22 67.05(10) . . ?
C20 Ru2 C19 38.07(10) . . ?
C20 Ru2 C18 67.85(10) . . ?
C20 Ru2 C23 79.10(10) . . ?
C20 Ru2 C21 37.63(10) . . ?
C22 Ru2 Cl1 126.83(8) . . ?
C22 Ru2 C18 67.03(10) . . ?
C22 Ru2 C23 36.93(10) . . ?
C19 Ru2 Cl1 109.86(8) . . ?
C19 Ru2 C22 79.03(10) . . ?
C19 Ru2 C18 36.97(10) . . ?
C19 Ru2 C23 66.27(10) . . ?
C19 Ru2 C21 68.60(10) . . ?
C18 Ru2 Cl1 88.96(7) . . ?
C18 Ru2 C23 36.91(10) . . ?
C23 Ru2 Cl1 96.93(8) . . ?
C21 Ru2 Cl1 164.54(8) . . ?
C21 Ru2 C22 38.00(10) . . ?
C21 Ru2 C18 81.22(10) . . ?
C21 Ru2 C23 68.11(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C10 O1 -174.13(18) . . . . ?
Ru1 N1 C10 C9 9.5(3) . . . . ?
Ru1 N1 C11 C12 -72.0(3) . . . . ?
Ru1 N1 C11 C16 104.7(2) . . . . ?
Ru1 N2 C9 C10 -4.8(3) . . . . ?
Ru1 N2 C9 C8 177.52(19) . . . . ?
Ru1 N2 C1 C2 6.8(3) . . . . ?
Ru1 N2 C1 C6 -173.97(17) . . . . ?
Ru1 C20 C19 C18 53.2(2) . . . . ?
Ru1 C20 C21 C22 -53.80(19) . . . . ?
Ru1 C20 C21 C24 128.0(2) . . . . ?
Ru1 C22 C23 C18 -53.4(2) . . . . ?
Ru1 C22 C21 C20 54.5(2) . . . . ?
Ru1 C22 C21 C24 -127.4(2) . . . . ?
Ru1 C19 C18 C17 -122.7(2) . . . . ?
Ru1 C19 C18 C23 54.3(2) . . . . ?
Ru1 C18 C23 C22 52.8(2) . . . . ?
Ru1 C21 C24 C25 173.4(3) . . . . ?
Ru1 C21 C24 C26 -61.7(4) . . . . ?
O1 C10 C9 N2 -179.4(2) . . . . ?
O1 C10 C9 C8 -1.7(4) . . . . ?
N1 C10 C9 N2 -2.9(3) . . . . ?
N1 C10 C9 C8 174.8(2) . . . . ?
N1 C11 C16 F1 0.2(4) . . . . ?
N1 C11 C16 C15 -179.3(2) . . . . ?
N2 C1 C6 C7 -5.3(4) . . . . ?
N2 C1 C6 C5 176.3(2) . . . . ?
C2 C1 C6 C7 173.9(2) . . . . ?
C2 C1 C6 C5 -4.5(4) . . . . ?
C10 N1 C11 C12 118.1(3) . . . . ?
C10 N1 C11 C16 -65.2(3) . . . . ?
C9 N2 C1 C2 -172.8(2) . . . . ?
C9 N2 C1 C6 6.4(3) . . . . ?
C9 C8 C7 C6 3.0(4) . . . . ?
C12 C11 C16 F1 177.1(2) . . . . ?
C12 C11 C16 C15 -2.5(4) . . . . ?
C12 C13 C14 C15 -1.5(5) . . . . ?
C1 N2 C9 C10 174.9(2) . . . . ?
C1 N2 C9 C8 -2.8(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C6 C7 C8 0.5(4) . . . . ?
C1 C6 C5 C4 1.3(4) . . . . ?
C11 N1 C10 O1 -3.8(4) . . . . ?
C11 N1 C10 C9 179.8(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C11 C16 C15 C14 0.2(4) . . . . ?
C20 C19 C18 Ru1 -52.9(2) . . . . ?
C20 C19 C18 C17 -175.6(2) . . . . ?
C20 C19 C18 C23 1.4(4) . . . . ?
C20 C19 C18 Ru2 -53.2(2) . . . . ?
C20 C21 C24 C25 82.9(4) . . . . ?
C20 C21 C24 C26 -152.2(3) . . . . ?
C7 C8 C9 N2 -2.0(4) . . . . ?
C7 C8 C9 C10 -179.5(2) . . . . ?
C7 C6 C5 C4 -177.0(3) . . . . ?
C22 C21 C24 C25 -95.2(4) . . . . ?
C22 C21 C24 C26 29.7(4) . . . . ?
C19 C20 C21 Ru1 53.2(2) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C19 C20 C21 C24 -178.8(2) . . . . ?
C19 C20 C21 Ru2 54.9(2) . . . . ?
C19 C18 C23 Ru1 -54.6(2) . . . . ?
C19 C18 C23 C22 -1.8(4) . . . . ?
C19 C18 C23 Ru2 -53.6(2) . . . . ?
C3 C2 C1 N2 -177.1(2) . . . . ?
C3 C2 C1 C6 3.7(4) . . . . ?
C3 C4 C5 C6 2.8(4) . . . . ?
F1 C16 C15 C14 -179.3(2) . . . . ?
C16 C15 C14 C13 1.8(5) . . . . ?
C17 C18 C23 Ru1 122.4(2) . . . . ?
C17 C18 C23 C22 175.2(2) . . . . ?
C17 C18 C23 Ru2 123.4(2) . . . . ?
C23 C22 C21 Ru1 -54.2(2) . . . . ?
C23 C22 C21 C20 0.2(4) . . . . ?
C23 C22 C21 C24 178.4(2) . . . . ?
C23 C22 C21 Ru2 -54.6(2) . . . . ?
C13 C12 C11 N1 179.5(2) . . . . ?
C13 C12 C11 C16 2.7(4) . . . . ?
C21 C20 C19 Ru1 -53.5(2) . . . . ?
C21 C20 C19 C18 -0.2(4) . . . . ?
C21 C20 C19 Ru2 -55.1(2) . . . . ?
C21 C22 C23 Ru1 54.5(2) . . . . ?
C21 C22 C23 C18 1.0(4) . . . . ?
C21 C22 C23 Ru2 53.6(2) . . . . ?
C5 C6 C7 C8 178.8(2) . . . . ?
C5 C4 C3 C2 -3.7(4) . . . . ?
Ru2 N1 C10 O1 -173.26(18) . . . . ?
Ru2 N1 C10 C9 10.3(3) . . . . ?
Ru2 N1 C11 C12 -72.9(3) . . . . ?
Ru2 N1 C11 C16 103.9(2) . . . . ?
Ru2 N2 C9 C10 -5.3(3) . . . . ?
Ru2 N2 C9 C8 176.98(19) . . . . ?
Ru2 N2 C1 C2 7.4(3) . . . . ?
Ru2 N2 C1 C6 -173.36(17) . . . . ?
Ru2 C20 C19 C18 54.9(2) . . . . ?
Ru2 C20 C21 C22 -55.5(2) . . . . ?
Ru2 C20 C21 C24 126.3(2) . . . . ?
Ru2 C22 C23 C18 -52.5(2) . . . . ?
Ru2 C22 C21 C20 54.8(2) . . . . ?
Ru2 C22 C21 C24 -127.0(2) . . . . ?
Ru2 C19 C18 C17 -122.4(2) . . . . ?
Ru2 C19 C18 C23 54.6(2) . . . . ?
Ru2 C18 C23 C22 51.8(2) . . . . ?
Ru2 C21 C24 C25 171.5(3) . . . . ?
Ru2 C21 C24 C26 -63.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O1     ..  O1      ..       2.42 Ang.  
RESPONSE: Structure is hydrogen bridged dimer, with hydrogen bridging the amide oxygen atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_kr276p-1
_database_code_depnum_ccdc_archive 'CCDC 1472240'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_audit_creation_date             2016-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H49 Cl2 F2 N4 O2, F6 P'
_chemical_formula_sum            'C52 H49 Cl2 F8 N4 O2 P Ru2'
_chemical_formula_weight         1217.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4160(19)
_cell_length_b                   9.7140(19)
_cell_length_c                   14.631(3)
_cell_angle_alpha                73.68(3)
_cell_angle_beta                 85.08(3)
_cell_angle_gamma                74.22(3)
_cell_volume                     1235.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    37012
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Using multiple and symmetry related data measurements via the program SORTAV
See R. H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22510
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4944
_reflns_number_total             5590
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'local program'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+0.5442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1061
_refine_special_details          
;
Reflections 0 0 1, 1 0 1, 1 0 0, 0 1 0 omitted as obscured by beamstop.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C7(H7), C4(H4), C20(H20), C3(H3), C22(H22), C23(H23), C5(H5),
 C19(H19), C12(H12), C16(H16), C15(H15), C13(H13)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.81115(2) 0.97140(2) 0.23471(2) 0.02643(9) Uani 1 1 d . . . . .
Cl1 Cl 0.63532(7) 1.10551(7) 0.32811(5) 0.03174(15) Uani 1 1 d . . . . .
P1 P 0.0000 1.5000 0.0000 0.0325(2) Uani 1 2 d S T P . .
O1 O 0.8903(2) 0.5866(2) 0.46058(15) 0.0376(4) Uani 1 1 d . . . . .
N1 N 0.9662(2) 0.9357(2) 0.34216(15) 0.0267(4) Uani 1 1 d . . . . .
C18 C 0.9738(3) 0.9075(3) 0.12715(19) 0.0370(6) Uani 1 1 d . . . . .
C6 C 1.1612(3) 0.9844(3) 0.41837(19) 0.0294(5) Uani 1 1 d . . . . .
C1 C 1.0476(3) 1.0318(3) 0.34898(18) 0.0271(5) Uani 1 1 d . . . . .
C2 C 1.0188(3) 1.1778(3) 0.28835(19) 0.0305(5) Uani 1 1 d . . . . .
H2 H 0.9397 1.2131 0.2446 0.037 Uiso 1 1 calc R . . . .
C8 C 1.0936(3) 0.7541(3) 0.47917(19) 0.0306(5) Uani 1 1 d . . . . .
H8 H 1.1040 0.6600 0.5242 0.037 Uiso 1 1 calc R . . . .
C7 C 1.1819(3) 0.8437(3) 0.48337(19) 0.0312(5) Uani 1 1 d . . . . .
H7 H 1.2567 0.8105 0.5301 0.037 Uiso 1 1 calc R . . . .
C4 C 1.2225(3) 1.2199(3) 0.3585(2) 0.0354(6) Uani 1 1 d . . . . .
H4 H 1.2829 1.2835 0.3594 0.042 Uiso 1 1 calc R . . . .
C10 C 0.8859(3) 0.7135(3) 0.40064(19) 0.0289(5) Uani 1 1 d . . . . .
C20 C 0.8021(3) 1.1591(3) 0.10589(19) 0.0339(6) Uani 1 1 d . . . . .
H20 H 0.7875 1.2620 0.0997 0.041 Uiso 1 1 calc R . . . .
C3 C 1.1058(3) 1.2686(3) 0.2929(2) 0.0340(6) Uani 1 1 d . . . . .
H3 H 1.0871 1.3661 0.2512 0.041 Uiso 1 1 calc R . . . .
C9 C 0.9875(3) 0.8041(3) 0.40715(18) 0.0276(5) Uani 1 1 d . . . . .
C22 C 0.7041(3) 0.9481(3) 0.11444(19) 0.0343(6) Uani 1 1 d . . . . .
H22 H 0.6233 0.9074 0.1137 0.041 Uiso 1 1 calc R . . . .
C23 C 0.8512(3) 0.8529(3) 0.12541(19) 0.0361(6) Uani 1 1 d . . . . .
H23 H 0.8659 0.7500 0.1317 0.043 Uiso 1 1 calc R . . . .
C5 C 1.2483(3) 1.0828(3) 0.4203(2) 0.0334(6) Uani 1 1 d . . . . .
H5 H 1.3253 1.0518 0.4653 0.040 Uiso 1 1 calc R . . . .
C24 C 0.5251(3) 1.2058(3) 0.0954(2) 0.0417(7) Uani 1 1 d . . . . .
H24 H 0.5193 1.2745 0.1361 0.050 Uiso 1 1 calc R . . . .
C19 C 0.9459(3) 1.0641(3) 0.11607(19) 0.0357(6) Uani 1 1 d . . . . .
H19 H 1.0269 1.1050 0.1156 0.043 Uiso 1 1 calc R . . . .
C21 C 0.6782(3) 1.1016(3) 0.10479(19) 0.0341(6) Uani 1 1 d . . . . .
N2 N 0.7889(2) 0.7773(2) 0.33316(16) 0.0275(4) Uani 1 1 d . . . . .
C11 C 0.6831(3) 0.7002(3) 0.32179(19) 0.0308(5) Uani 1 1 d . . . . .
C17 C 1.1261(4) 0.8074(4) 0.1433(2) 0.0510(9) Uani 1 1 d . . . . .
H17A H 1.1228 0.7149 0.1914 0.077 Uiso 1 1 calc GR . . . .
H17B H 1.1891 0.8565 0.1655 0.077 Uiso 1 1 calc GR . . . .
H17C H 1.1663 0.7851 0.0835 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.5345(3) 0.7639(3) 0.3344(2) 0.0359(6) Uani 1 1 d . . . . .
H12 H 0.5046 0.8532 0.3537 0.043 Uiso 1 1 calc R . . . .
C14 C 0.4773(3) 0.5675(3) 0.2904(2) 0.0428(7) Uani 1 1 d . . . . .
C16 C 0.7275(3) 0.5707(3) 0.2937(2) 0.0375(6) Uani 1 1 d . . . . .
H16 H 0.8296 0.5280 0.2854 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6240(4) 0.5022(3) 0.2775(3) 0.0444(7) Uani 1 1 d . . . . .
H15 H 0.6536 0.4131 0.2581 0.053 Uiso 1 1 calc R . . . .
C13 C 0.4297(3) 0.6967(4) 0.3188(2) 0.0426(7) Uani 1 1 d . . . . .
H13 H 0.3275 0.7387 0.3275 0.051 Uiso 1 1 calc R . . . .
C25 C 0.5035(4) 1.2996(4) -0.0089(2) 0.0500(8) Uani 1 1 d . . . . .
H25A H 0.5784 1.3557 -0.0265 0.075 Uiso 1 1 calc GR . . . .
H25B H 0.4050 1.3687 -0.0162 0.075 Uiso 1 1 calc GR . . . .
H25C H 0.5133 1.2340 -0.0505 0.075 Uiso 1 1 calc GR . . . .
C26 C 0.4027(4) 1.1270(5) 0.1272(3) 0.0561(9) Uani 1 1 d . . . . .
H26A H 0.3998 1.0666 0.0842 0.084 Uiso 1 1 calc GR . . . .
H26B H 0.3078 1.2009 0.1257 0.084 Uiso 1 1 calc GR . . . .
H26C H 0.4219 1.0628 0.1922 0.084 Uiso 1 1 calc GR . . . .
F2 F -0.0936(2) 1.4739(2) 0.09730(14) 0.0532(5) Uani 1 1 d . . . . .
F1 F 0.3739(2) 0.5042(2) 0.27277(17) 0.0595(5) Uani 1 1 d . . . . .
F3 F 0.0787(2) 1.32625(19) 0.02435(15) 0.0529(5) Uani 1 1 d . . . . .
F4 F 0.1265(2) 1.5249(2) 0.05415(15) 0.0563(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 Cl1 2.3968(10) . ?
Ru1 N1 2.130(2) . ?
Ru1 C18 2.197(3) . ?
Ru1 C20 2.213(3) . ?
Ru1 C22 2.194(3) . ?
Ru1 C23 2.173(3) . ?
Ru1 C19 2.190(3) . ?
Ru1 C21 2.231(3) . ?
Ru1 N2 2.076(2) . ?
P1 F2 1.6035(19) . ?
P1 F2 1.6034(19) 2_585 ?
P1 F3 1.5973(18) 2_585 ?
P1 F3 1.5973(18) . ?
P1 F4 1.5909(18) . ?
P1 F4 1.5909(18) 2_585 ?
O1 C10 1.289(3) . ?
N1 C1 1.386(3) . ?
N1 C9 1.338(3) . ?
C18 C23 1.400(4) . ?
C18 C19 1.435(4) . ?
C18 C17 1.492(4) . ?
C6 C1 1.429(4) . ?
C6 C7 1.403(4) . ?
C6 C5 1.426(4) . ?
C1 C2 1.413(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.373(4) . ?
C8 C9 1.404(4) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.412(4) . ?
C4 C5 1.354(4) . ?
C10 C9 1.490(4) . ?
C10 N2 1.302(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.409(4) . ?
C20 C21 1.427(4) . ?
C3 H3 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.434(4) . ?
C22 C21 1.412(4) . ?
C23 H23 0.9500 . ?
C5 H5 0.9500 . ?
C24 H24 1.0000 . ?
C24 C21 1.511(4) . ?
C24 C25 1.541(4) . ?
C24 C26 1.522(5) . ?
C19 H19 0.9500 . ?
N2 C11 1.444(3) . ?
C11 C12 1.387(4) . ?
C11 C16 1.379(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C14 C15 1.375(5) . ?
C14 C13 1.380(4) . ?
C14 F1 1.359(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(4) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 Cl1 86.15(6) . . ?
N1 Ru1 C18 96.44(10) . . ?
N1 Ru1 C20 118.47(10) . . ?
N1 Ru1 C22 161.77(10) . . ?
N1 Ru1 C23 123.58(10) . . ?
N1 Ru1 C19 95.29(10) . . ?
N1 Ru1 C21 154.77(10) . . ?
C18 Ru1 Cl1 164.92(9) . . ?
C18 Ru1 C20 68.72(11) . . ?
C18 Ru1 C21 81.57(11) . . ?
C20 Ru1 Cl1 96.96(8) . . ?
C20 Ru1 C21 37.47(10) . . ?
C22 Ru1 Cl1 111.01(8) . . ?
C22 Ru1 C18 68.66(11) . . ?
C22 Ru1 C20 67.10(11) . . ?
C22 Ru1 C21 37.19(10) . . ?
C23 Ru1 Cl1 147.96(8) . . ?
C23 Ru1 C18 37.37(11) . . ?
C23 Ru1 C20 79.97(11) . . ?
C23 Ru1 C22 38.35(11) . . ?
C23 Ru1 C19 67.26(11) . . ?
C23 Ru1 C21 68.33(11) . . ?
C19 Ru1 Cl1 126.87(8) . . ?
C19 Ru1 C18 38.19(11) . . ?
C19 Ru1 C20 37.32(11) . . ?
C19 Ru1 C22 79.56(11) . . ?
C19 Ru1 C21 67.62(11) . . ?
C21 Ru1 Cl1 89.75(8) . . ?
N2 Ru1 Cl1 87.61(7) . . ?
N2 Ru1 N1 76.10(9) . . ?
N2 Ru1 C18 107.45(10) . . ?
N2 Ru1 C20 164.89(9) . . ?
N2 Ru1 C22 97.81(10) . . ?
N2 Ru1 C23 88.51(10) . . ?
N2 Ru1 C19 144.31(10) . . ?
N2 Ru1 C21 128.63(10) . . ?
F2 P1 F2 180.0 2_585 . ?
F3 P1 F2 90.03(11) 2_585 2_585 ?
F3 P1 F2 89.97(11) 2_585 . ?
F3 P1 F2 89.97(11) . 2_585 ?
F3 P1 F2 90.03(11) . . ?
F3 P1 F3 180.0 . 2_585 ?
F4 P1 F2 89.94(11) . . ?
F4 P1 F2 90.06(11) 2_585 . ?
F4 P1 F2 89.94(11) 2_585 2_585 ?
F4 P1 F2 90.06(11) . 2_585 ?
F4 P1 F3 90.14(11) 2_585 2_585 ?
F4 P1 F3 89.86(11) 2_585 . ?
F4 P1 F3 90.14(11) . . ?
F4 P1 F3 89.85(11) . 2_585 ?
F4 P1 F4 180.0 2_585 . ?
C1 N1 Ru1 126.80(17) . . ?
C9 N1 Ru1 114.76(17) . . ?
C9 N1 C1 118.4(2) . . ?
C23 C18 Ru1 70.38(16) . . ?
C23 C18 C19 116.9(3) . . ?
C23 C18 C17 121.8(3) . . ?
C19 C18 Ru1 70.67(16) . . ?
C19 C18 C17 121.3(3) . . ?
C17 C18 Ru1 127.7(2) . . ?
C7 C6 C1 119.0(2) . . ?
C7 C6 C5 122.1(2) . . ?
C5 C6 C1 118.9(2) . . ?
N1 C1 C6 120.2(2) . . ?
N1 C1 C2 120.7(2) . . ?
C2 C1 C6 119.1(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
O1 C10 C9 122.0(2) . . ?
O1 C10 N2 123.7(2) . . ?
N2 C10 C9 114.2(2) . . ?
Ru1 C20 H20 130.3 . . ?
C19 C20 Ru1 70.48(16) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(3) . . ?
C21 C20 Ru1 71.96(16) . . ?
C21 C20 H20 119.8 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1 C9 C8 123.6(2) . . ?
N1 C9 C10 115.1(2) . . ?
C8 C9 C10 121.2(2) . . ?
Ru1 C22 H22 130.1 . . ?
C23 C22 Ru1 70.00(15) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 Ru1 72.81(15) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
Ru1 C23 H23 129.6 . . ?
C18 C23 Ru1 72.25(16) . . ?
C18 C23 C22 121.8(3) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 Ru1 71.65(15) . . ?
C22 C23 H23 119.1 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C21 C24 H24 108.0 . . ?
C21 C24 C25 108.4(3) . . ?
C21 C24 C26 113.7(3) . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C26 C24 C25 110.6(3) . . ?
Ru1 C19 H19 130.5 . . ?
C18 C19 Ru1 71.14(16) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 Ru1 72.20(17) . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 H19 119.0 . . ?
C20 C21 Ru1 70.57(16) . . ?
C20 C21 C24 119.1(3) . . ?
C22 C21 Ru1 70.00(15) . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 C24 122.7(3) . . ?
C24 C21 Ru1 130.0(2) . . ?
C10 N2 Ru1 118.43(17) . . ?
C10 N2 C11 118.7(2) . . ?
C11 N2 Ru1 122.25(17) . . ?
C12 C11 N2 118.4(2) . . ?
C16 C11 N2 121.0(2) . . ?
C16 C11 C12 120.5(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C15 C14 C13 122.8(3) . . ?
F1 C14 C15 119.0(3) . . ?
F1 C14 C13 118.2(3) . . ?
C11 C16 H16 119.8 . . ?
C11 C16 C15 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H13 120.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Ru1 N1 C1 C6 -171.99(18) . . . . ?
Ru1 N1 C1 C2 8.6(3) . . . . ?
Ru1 N1 C9 C8 174.7(2) . . . . ?
Ru1 N1 C9 C10 -7.5(3) . . . . ?
Ru1 C18 C23 C22 54.0(2) . . . . ?
Ru1 C18 C19 C20 -53.4(2) . . . . ?
Ru1 C20 C19 C18 53.0(2) . . . . ?
Ru1 C20 C21 C22 -53.1(2) . . . . ?
Ru1 C20 C21 C24 125.7(3) . . . . ?
Ru1 C22 C23 C18 -54.3(2) . . . . ?
Ru1 C22 C21 C20 53.4(2) . . . . ?
Ru1 C22 C21 C24 -125.4(3) . . . . ?
Ru1 N2 C11 C12 -71.5(3) . . . . ?
Ru1 N2 C11 C16 104.8(3) . . . . ?
O1 C10 C9 N1 -177.6(2) . . . . ?
O1 C10 C9 C8 0.3(4) . . . . ?
O1 C10 N2 Ru1 -173.9(2) . . . . ?
O1 C10 N2 C11 -2.4(4) . . . . ?
N1 C1 C2 C3 -176.6(2) . . . . ?
C6 C1 C2 C3 3.9(4) . . . . ?
C1 N1 C9 C8 -3.5(4) . . . . ?
C1 N1 C9 C10 174.3(2) . . . . ?
C1 C6 C7 C8 0.2(4) . . . . ?
C1 C6 C5 C4 1.1(4) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C7 C6 C1 N1 -4.4(4) . . . . ?
C7 C6 C1 C2 175.1(2) . . . . ?
C7 C6 C5 C4 -177.8(3) . . . . ?
C7 C8 C9 N1 -0.6(4) . . . . ?
C7 C8 C9 C10 -178.3(2) . . . . ?
C10 N2 C11 C12 117.4(3) . . . . ?
C10 N2 C11 C16 -66.3(4) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C9 N1 C1 C6 6.0(4) . . . . ?
C9 N1 C1 C2 -173.5(2) . . . . ?
C9 C8 C7 C6 2.3(4) . . . . ?
C9 C10 N2 Ru1 9.7(3) . . . . ?
C9 C10 N2 C11 -178.8(2) . . . . ?
C23 C18 C19 Ru1 54.8(2) . . . . ?
C23 C18 C19 C20 1.3(4) . . . . ?
C23 C22 C21 Ru1 -53.1(2) . . . . ?
C23 C22 C21 C20 0.2(4) . . . . ?
C23 C22 C21 C24 -178.5(3) . . . . ?
C5 C6 C1 N1 176.6(2) . . . . ?
C5 C6 C1 C2 -3.9(4) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C5 C4 C3 C2 -1.7(4) . . . . ?
C19 C18 C23 Ru1 -54.9(2) . . . . ?
C19 C18 C23 C22 -0.9(4) . . . . ?
C19 C20 C21 Ru1 53.3(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C19 C20 C21 C24 179.0(3) . . . . ?
C21 C20 C19 Ru1 -54.0(2) . . . . ?
C21 C20 C19 C18 -1.0(4) . . . . ?
C21 C22 C23 Ru1 54.4(2) . . . . ?
C21 C22 C23 C18 0.1(4) . . . . ?
N2 C10 C9 N1 -1.1(3) . . . . ?
N2 C10 C9 C8 176.8(2) . . . . ?
N2 C11 C12 C13 176.4(3) . . . . ?
N2 C11 C16 C15 -176.1(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C11 C16 C15 C14 -0.1(5) . . . . ?
C17 C18 C23 Ru1 122.9(3) . . . . ?
C17 C18 C23 C22 177.0(3) . . . . ?
C17 C18 C19 Ru1 -123.1(3) . . . . ?
C17 C18 C19 C20 -176.5(3) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C15 C14 C13 C12 0.4(5) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C25 C24 C21 Ru1 163.9(2) . . . . ?
C25 C24 C21 C20 75.6(3) . . . . ?
C25 C24 C21 C22 -105.7(3) . . . . ?
C26 C24 C21 Ru1 -72.7(4) . . . . ?
C26 C24 C21 C20 -161.0(3) . . . . ?
C26 C24 C21 C22 17.7(4) . . . . ?
F1 C14 C15 C16 178.5(3) . . . . ?
F1 C14 C13 C12 -178.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT430_kr276p-1            
;
PROBLEM: Short Inter D...A Contact  O1     ..  O1      ..       2.42 Ang.  
RESPONSE: Structure is hydrogen bridged dimer, with hydrogen bridging the amide oxygen atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1472241'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H47 Cl2 F4 N4 O2, F6 P'
_chemical_formula_sum            'C52 H47 Cl2 F10 N4 O2 P Ru2'
_chemical_formula_weight         1253.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.42500(10)
_cell_length_b                   9.8120(2)
_cell_length_c                   14.6230(2)
_cell_angle_alpha                72.4320(10)
_cell_angle_beta                 85.7400(10)
_cell_angle_gamma                74.8270(10)
_cell_volume                     1244.28(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19746
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.8193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Using multiple and symmetry related data measurements via the program SORTAV
See R. H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
Detector set at 30 mm from sample with different 2theta offsets
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25291
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      148.15
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5231
_reflns_number_total             5690
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.7748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          
;
Reflections 0 1 0, 1 0 1, -1 0 1, 0 0 1 omitted as obscured by beamstop.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed X: P1(1)
 Fixed Y: P1(0)
 Fixed Z: P1(0)
3.a Ternary CH refined with riding coordinates:
 C24(H24)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C16(H16), C21(H21), C7(H7), C3(H3), C8(H8), C18(H18), C5(H5),
 C22(H22), C13(H13), C15(H15), C19(H19)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.81083(2) 0.46925(2) 0.23431(2) 0.01995(7) Uani 1 1 d . . . . .
P1 P 1.0000 0.0000 0.0000 0.02709(17) Uani 1 2 d S T P . .
Cl1 Cl 0.64029(6) 0.61073(6) 0.32171(4) 0.02551(12) Uani 1 1 d . . . . .
F1 F 0.85709(15) 0.01537(15) 0.29340(11) 0.0349(3) Uani 1 1 d . . . . .
N2 N 0.96729(19) 0.43223(19) 0.34330(12) 0.0205(3) Uani 1 1 d . . . . .
F5 F 0.93405(18) 0.17461(16) -0.02352(12) 0.0438(4) Uani 1 1 d . . . . .
F4 F 1.13080(18) 0.01021(18) 0.05900(12) 0.0461(4) Uani 1 1 d . . . . .
F3 F 0.90302(19) -0.02609(18) 0.09514(11) 0.0468(4) Uani 1 1 d . . . . .
N1 N 0.78194(19) 0.28004(19) 0.33810(12) 0.0213(3) Uani 1 1 d . . . . .
O1 O 0.88447(17) 0.08764(16) 0.46755(11) 0.0272(3) Uani 1 1 d . . . . .
C4 C 1.2327(3) 0.7084(3) 0.35629(17) 0.0292(5) Uani 1 1 d . . . . .
H4 H 1.2957 0.7698 0.3562 0.035 Uiso 1 1 calc R . . . .
F2 F 0.36342(19) 0.00650(19) 0.28474(15) 0.0559(5) Uani 1 1 d . . . . .
C2 C 1.0290(2) 0.6693(2) 0.28401(15) 0.0245(4) Uani 1 1 d . . . . .
H2 H 0.9518 0.7047 0.2379 0.029 Uiso 1 1 calc R . . . .
C11 C 0.6736(2) 0.2068(2) 0.32838(15) 0.0235(4) Uani 1 1 d . . . . .
C23 C 0.9694(3) 0.3972(3) 0.12902(15) 0.0281(5) Uani 1 1 d . . . . .
C6 C 1.1624(2) 0.4782(2) 0.42074(15) 0.0231(4) Uani 1 1 d . . . . .
C16 C 0.5257(2) 0.2693(3) 0.33800(17) 0.0293(5) Uani 1 1 d . . . . .
H16 H 0.4960 0.3594 0.3542 0.035 Uiso 1 1 calc R . . . .
C10 C 0.8801(2) 0.2146(2) 0.40614(15) 0.0223(4) Uani 1 1 d . . . . .
C21 C 0.8097(3) 0.6515(2) 0.10102(15) 0.0272(4) Uani 1 1 d . . . . .
H21 H 0.8008 0.7535 0.0917 0.033 Uiso 1 1 calc R . . . .
C7 C 1.1776(2) 0.3394(2) 0.49041(15) 0.0256(4) Uani 1 1 d . . . . .
H7 H 1.2504 0.3062 0.5392 0.031 Uiso 1 1 calc R . . . .
C3 C 1.1183(2) 0.7578(2) 0.28803(16) 0.0267(4) Uani 1 1 d . . . . .
H3 H 1.1027 0.8541 0.2440 0.032 Uiso 1 1 calc R . . . .
C8 C 1.0863(2) 0.2533(2) 0.48684(15) 0.0240(4) Uani 1 1 d . . . . .
H8 H 1.0922 0.1614 0.5346 0.029 Uiso 1 1 calc R . . . .
C1 C 1.0522(2) 0.5253(2) 0.34879(15) 0.0214(4) Uani 1 1 d . . . . .
C24 C 0.5320(3) 0.7093(3) 0.08821(17) 0.0339(5) Uani 1 1 d . . . . .
H24 H 0.5308 0.7764 0.1281 0.041 Uiso 1 1 calc R . . . .
C12 C 0.7134(3) 0.0753(2) 0.30386(16) 0.0280(5) Uani 1 1 d . . . . .
C9 C 0.9840(2) 0.3027(2) 0.41164(14) 0.0212(4) Uani 1 1 d . . . . .
C18 C 0.8416(3) 0.3487(2) 0.12920(15) 0.0287(5) Uani 1 1 d . . . . .
H18 H 0.8504 0.2465 0.1394 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4661(3) 0.0714(3) 0.30000(19) 0.0369(6) Uani 1 1 d . . . . .
C5 C 1.2533(2) 0.5728(2) 0.42247(16) 0.0271(4) Uani 1 1 d . . . . .
H5 H 1.3283 0.5414 0.4698 0.033 Uiso 1 1 calc R . . . .
C22 C 0.9498(2) 0.5518(3) 0.11482(15) 0.0277(5) Uani 1 1 d . . . . .
H22 H 1.0337 0.5883 0.1147 0.033 Uiso 1 1 calc R . . . .
C13 C 0.6120(3) 0.0051(3) 0.28930(19) 0.0360(6) Uani 1 1 d . . . . .
H13 H 0.6412 -0.0846 0.2727 0.043 Uiso 1 1 calc R . . . .
C15 C 0.4202(3) 0.2011(3) 0.32418(18) 0.0353(5) Uani 1 1 d . . . . .
H15 H 0.3186 0.2433 0.3313 0.042 Uiso 1 1 calc R . . . .
C20 C 0.6809(2) 0.6004(3) 0.10090(15) 0.0260(4) Uani 1 1 d . . . . .
C17 C 1.1176(3) 0.2917(3) 0.14946(19) 0.0407(6) Uani 1 1 d . . . . .
H17A H 1.1093 0.2017 0.1996 0.061 Uiso 1 1 calc GR . . . .
H17B H 1.1841 0.3376 0.1712 0.061 Uiso 1 1 calc GR . . . .
H17C H 1.1566 0.2666 0.0910 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.6992(3) 0.4484(3) 0.11448(15) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.6155 0.4118 0.1138 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4043(3) 0.6374(3) 0.1205(2) 0.0451(7) Uani 1 1 d . . . . .
H25A H 0.3975 0.5775 0.0789 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.3124 0.7143 0.1164 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.4208 0.5743 0.1870 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.5131(3) 0.8044(3) -0.01726(19) 0.0422(6) Uani 1 1 d . . . . .
H26A H 0.5928 0.8545 -0.0351 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.4184 0.8782 -0.0255 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.5160 0.7412 -0.0583 0.063 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3963(5) . ?
Ru1 N2 2.1368(17) . ?
Ru1 N1 2.0800(17) . ?
Ru1 C23 2.206(2) . ?
Ru1 C21 2.211(2) . ?
Ru1 C18 2.168(2) . ?
Ru1 C22 2.187(2) . ?
Ru1 C20 2.231(2) . ?
Ru1 C19 2.196(2) . ?
P1 F5 1.5996(14) . ?
P1 F5 1.5996(14) 2_755 ?
P1 F4 1.5965(15) 2_755 ?
P1 F4 1.5966(15) . ?
P1 F3 1.5984(15) . ?
P1 F3 1.5984(15) 2_755 ?
F1 C12 1.345(3) . ?
N2 C1 1.384(3) . ?
N2 C9 1.338(3) . ?
N1 C11 1.431(3) . ?
N1 C10 1.304(3) . ?
O1 C10 1.290(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.410(3) . ?
C4 C5 1.364(3) . ?
F2 C14 1.353(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
C2 C1 1.416(3) . ?
C11 C16 1.383(3) . ?
C11 C12 1.393(3) . ?
C23 C18 1.405(3) . ?
C23 C22 1.431(3) . ?
C23 C17 1.494(3) . ?
C6 C7 1.412(3) . ?
C6 C1 1.420(3) . ?
C6 C5 1.425(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(3) . ?
C10 C9 1.486(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.409(3) . ?
C21 C20 1.430(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(3) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.402(3) . ?
C24 H24 1.0000 . ?
C24 C20 1.510(3) . ?
C24 C25 1.527(4) . ?
C24 C26 1.538(3) . ?
C12 C13 1.377(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.426(3) . ?
C14 C13 1.378(4) . ?
C14 C15 1.376(4) . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C20 C19 1.410(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 Cl1 86.32(5) . . ?
N2 Ru1 C23 96.97(7) . . ?
N2 Ru1 C21 118.04(8) . . ?
N2 Ru1 C18 124.32(8) . . ?
N2 Ru1 C22 95.09(7) . . ?
N2 Ru1 C20 154.30(8) . . ?
N2 Ru1 C19 162.36(8) . . ?
N1 Ru1 Cl1 87.76(5) . . ?
N1 Ru1 N2 76.00(7) . . ?
N1 Ru1 C23 107.34(8) . . ?
N1 Ru1 C21 165.34(8) . . ?
N1 Ru1 C18 88.59(8) . . ?
N1 Ru1 C22 143.84(8) . . ?
N1 Ru1 C20 129.14(8) . . ?
N1 Ru1 C19 98.33(8) . . ?
C23 Ru1 Cl1 164.90(6) . . ?
C23 Ru1 C21 68.44(8) . . ?
C23 Ru1 C20 81.41(8) . . ?
C21 Ru1 Cl1 96.97(6) . . ?
C21 Ru1 C20 37.57(8) . . ?
C18 Ru1 Cl1 147.07(7) . . ?
C18 Ru1 C23 37.47(9) . . ?
C18 Ru1 C21 79.89(9) . . ?
C18 Ru1 C22 67.37(9) . . ?
C18 Ru1 C20 68.21(8) . . ?
C18 Ru1 C19 38.14(9) . . ?
C22 Ru1 Cl1 127.14(6) . . ?
C22 Ru1 C23 38.03(9) . . ?
C22 Ru1 C21 37.35(8) . . ?
C22 Ru1 C20 67.82(8) . . ?
C22 Ru1 C19 79.57(8) . . ?
C20 Ru1 Cl1 89.23(6) . . ?
C19 Ru1 Cl1 110.38(6) . . ?
C19 Ru1 C23 68.44(8) . . ?
C19 Ru1 C21 67.01(8) . . ?
C19 Ru1 C20 37.12(8) . . ?
F5 P1 F5 180.0 2_755 . ?
F4 P1 F5 89.78(8) 2_755 2_755 ?
F4 P1 F5 90.22(8) 2_755 . ?
F4 P1 F5 90.22(8) . 2_755 ?
F4 P1 F5 89.78(8) . . ?
F4 P1 F4 180.0 2_755 . ?
F4 P1 F3 90.33(9) 2_755 2_755 ?
F4 P1 F3 89.67(9) . 2_755 ?
F4 P1 F3 89.67(9) 2_755 . ?
F4 P1 F3 90.33(9) . . ?
F3 P1 F5 89.73(8) 2_755 . ?
F3 P1 F5 90.27(8) . . ?
F3 P1 F5 90.27(8) 2_755 2_755 ?
F3 P1 F5 89.73(8) . 2_755 ?
F3 P1 F3 180.00(7) 2_755 . ?
C1 N2 Ru1 127.16(13) . . ?
C9 N2 Ru1 114.56(13) . . ?
C9 N2 C1 118.27(17) . . ?
C11 N1 Ru1 122.12(13) . . ?
C10 N1 Ru1 118.14(14) . . ?
C10 N1 C11 118.90(17) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C1 C2 H2 120.1 . . ?
C16 C11 N1 120.63(19) . . ?
C16 C11 C12 118.3(2) . . ?
C12 C11 N1 120.96(19) . . ?
C18 C23 Ru1 69.79(13) . . ?
C18 C23 C22 116.8(2) . . ?
C18 C23 C17 121.8(2) . . ?
C22 C23 Ru1 70.29(12) . . ?
C22 C23 C17 121.3(2) . . ?
C17 C23 Ru1 127.08(16) . . ?
C7 C6 C1 119.18(19) . . ?
C7 C6 C5 121.3(2) . . ?
C1 C6 C5 119.49(19) . . ?
C11 C16 H16 119.8 . . ?
C11 C16 C15 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
N1 C10 C9 114.32(18) . . ?
O1 C10 N1 123.96(19) . . ?
O1 C10 C9 121.63(18) . . ?
Ru1 C21 H21 130.5 . . ?
C22 C21 Ru1 70.43(12) . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.5(2) . . ?
C20 C21 Ru1 71.98(12) . . ?
C20 C21 H21 119.7 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.4 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.94(19) . . ?
C9 C8 H8 120.5 . . ?
N2 C1 C2 120.63(19) . . ?
N2 C1 C6 120.32(18) . . ?
C2 C1 C6 119.04(19) . . ?
C20 C24 H24 107.6 . . ?
C20 C24 C25 113.8(2) . . ?
C20 C24 C26 109.0(2) . . ?
C25 C24 H24 107.6 . . ?
C25 C24 C26 111.0(2) . . ?
C26 C24 H24 107.6 . . ?
F1 C12 C11 118.36(19) . . ?
F1 C12 C13 118.9(2) . . ?
C13 C12 C11 122.8(2) . . ?
N2 C9 C10 115.32(18) . . ?
N2 C9 C8 123.77(19) . . ?
C8 C9 C10 120.84(18) . . ?
Ru1 C18 H18 128.6 . . ?
C23 C18 Ru1 72.74(13) . . ?
C23 C18 H18 119.0 . . ?
C23 C18 C19 121.9(2) . . ?
C19 C18 Ru1 72.02(12) . . ?
C19 C18 H18 119.0 . . ?
F2 C14 C13 118.3(2) . . ?
F2 C14 C15 118.7(2) . . ?
C15 C14 C13 123.0(2) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
Ru1 C22 H22 129.7 . . ?
C23 C22 Ru1 71.68(12) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 Ru1 72.22(13) . . ?
C21 C22 C23 122.0(2) . . ?
C21 C22 H22 119.0 . . ?
C12 C13 C14 116.8(2) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C21 C20 Ru1 70.45(12) . . ?
C21 C20 C24 119.3(2) . . ?
C24 C20 Ru1 129.88(15) . . ?
C19 C20 Ru1 70.10(12) . . ?
C19 C20 C21 117.9(2) . . ?
C19 C20 C24 122.8(2) . . ?
C23 C17 H17A 109.5 . . ?
C23 C17 H17B 109.5 . . ?
C23 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Ru1 C19 H19 130.5 . . ?
C18 C19 Ru1 69.84(12) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 Ru1 72.77(12) . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Ru1 N2 C1 C2 7.6(3) . . . . ?
Ru1 N2 C1 C6 -173.53(15) . . . . ?
Ru1 N2 C9 C10 -6.4(2) . . . . ?
Ru1 N2 C9 C8 176.55(16) . . . . ?
Ru1 N1 C11 C16 -72.0(2) . . . . ?
Ru1 N1 C11 C12 104.5(2) . . . . ?
Ru1 N1 C10 O1 -171.25(16) . . . . ?
Ru1 N1 C10 C9 12.2(2) . . . . ?
Ru1 C23 C18 C19 54.93(19) . . . . ?
Ru1 C23 C22 C21 -54.12(19) . . . . ?
Ru1 C21 C22 C23 53.87(18) . . . . ?
Ru1 C21 C20 C24 125.52(19) . . . . ?
Ru1 C21 C20 C19 -53.39(17) . . . . ?
Ru1 C18 C19 C20 54.03(18) . . . . ?
Ru1 C20 C19 C18 -52.69(18) . . . . ?
F1 C12 C13 C14 -179.4(2) . . . . ?
N1 C11 C16 C15 177.0(2) . . . . ?
N1 C11 C12 F1 2.7(3) . . . . ?
N1 C11 C12 C13 -176.8(2) . . . . ?
N1 C10 C9 N2 -3.5(3) . . . . ?
N1 C10 C9 C8 173.64(19) . . . . ?
O1 C10 C9 N2 179.93(19) . . . . ?
O1 C10 C9 C8 -3.0(3) . . . . ?
F2 C14 C13 C12 179.0(2) . . . . ?
F2 C14 C15 C16 -178.8(2) . . . . ?
C11 N1 C10 O1 -1.5(3) . . . . ?
C11 N1 C10 C9 -178.05(18) . . . . ?
C11 C16 C15 C14 -0.6(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C23 C18 C19 Ru1 -55.26(19) . . . . ?
C23 C18 C19 C20 -1.2(3) . . . . ?
C6 C7 C8 C9 2.6(3) . . . . ?
C16 C11 C12 F1 179.2(2) . . . . ?
C16 C11 C12 C13 -0.3(3) . . . . ?
C10 N1 C11 C16 118.7(2) . . . . ?
C10 N1 C11 C12 -64.8(3) . . . . ?
C21 C20 C19 Ru1 53.55(17) . . . . ?
C21 C20 C19 C18 0.9(3) . . . . ?
C7 C6 C1 N2 -4.2(3) . . . . ?
C7 C6 C1 C2 174.7(2) . . . . ?
C7 C6 C5 C4 -177.7(2) . . . . ?
C7 C8 C9 N2 -1.6(3) . . . . ?
C7 C8 C9 C10 -178.5(2) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
C3 C2 C1 N2 -177.3(2) . . . . ?
C3 C2 C1 C6 3.8(3) . . . . ?
C1 N2 C9 C10 174.72(17) . . . . ?
C1 N2 C9 C8 -2.3(3) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C6 C7 C8 0.2(3) . . . . ?
C1 C6 C5 C4 1.0(3) . . . . ?
C24 C20 C19 Ru1 -125.3(2) . . . . ?
C24 C20 C19 C18 -178.0(2) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
C9 N2 C1 C2 -173.75(19) . . . . ?
C9 N2 C1 C6 5.1(3) . . . . ?
C18 C23 C22 Ru1 53.72(17) . . . . ?
C18 C23 C22 C21 -0.4(3) . . . . ?
C5 C4 C3 C2 -2.5(4) . . . . ?
C5 C6 C7 C8 178.9(2) . . . . ?
C5 C6 C1 N2 177.08(19) . . . . ?
C5 C6 C1 C2 -4.0(3) . . . . ?
C22 C23 C18 Ru1 -53.97(17) . . . . ?
C22 C23 C18 C19 1.0(3) . . . . ?
C22 C21 C20 Ru1 53.08(18) . . . . ?
C22 C21 C20 C24 178.6(2) . . . . ?
C22 C21 C20 C19 -0.3(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C15 C14 C13 C12 -0.1(4) . . . . ?
C20 C21 C22 Ru1 -53.79(19) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C17 C23 C18 Ru1 121.9(2) . . . . ?
C17 C23 C18 C19 176.8(2) . . . . ?
C17 C23 C22 Ru1 -122.1(2) . . . . ?
C17 C23 C22 C21 -176.2(2) . . . . ?
C25 C24 C20 Ru1 -73.4(3) . . . . ?
C25 C24 C20 C21 -161.6(2) . . . . ?
C25 C24 C20 C19 17.3(3) . . . . ?
C26 C24 C20 Ru1 162.25(18) . . . . ?
C26 C24 C20 C21 74.0(3) . . . . ?
C26 C24 C20 C19 -107.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O1     ..  O1      ..       2.44 Ang.  
RESPONSE: Structure is hydrogen bridged dimer, with hydrogen bridging the amide oxygen atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_kr220_0m
_database_code_depnum_ccdc_archive 'CCDC 1472242'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H49 Br2 F2 N4 O2 Ru2, F6 P'
_chemical_formula_sum            'C52 H49 Br2 F8 N4 O2 P Ru2'
_chemical_formula_weight         1306.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   31.309(3)
_cell_length_b                   10.0915(9)
_cell_length_c                   18.4285(16)
_cell_angle_alpha                90
_cell_angle_beta                 118.325(4)
_cell_angle_gamma                90
_cell_volume                     5125.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9369
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      28.808
_cell_measurement_theta_min      2.229
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.5234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2002). SADABS v. 2.03. University of Gottingen, Germany.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33840
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.967
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_temperature      148.15
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5289
_reflns_number_total             6751
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+5.6420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C2(H2), C3(H3), C5(H5), C4(H4), C12(H12), C13(H13), C15(H15),
 C14(H14), C20(H20), C22(H22), C19(H19), C23(H23)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.12873(2) 0.72303(2) 0.48563(2) 0.01456(6) Uani 1 1 d . . . . .
Br1 Br 0.07579(2) 0.57707(3) 0.36297(2) 0.02211(7) Uani 1 1 d . . . . .
O1 O 0.00882(6) 0.95487(18) 0.44738(11) 0.0229(4) Uani 1 1 d . . . . .
N1 N 0.07300(7) 0.86163(19) 0.43696(12) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.07261(9) 0.9672(2) 0.38422(15) 0.0174(5) Uani 1 1 d . . . . .
C10 C 0.04192(9) 0.8646(2) 0.46602(15) 0.0163(5) Uani 1 1 d . . . . .
N2 N 0.08095(7) 0.6618(2) 0.53199(12) 0.0157(4) Uani 1 1 d . . . . .
C6 C 0.05069(9) 0.5227(3) 0.60694(15) 0.0201(5) Uani 1 1 d . . . . .
C8 C 0.01214(9) 0.7319(3) 0.55055(16) 0.0198(5) Uani 1 1 d . . . . .
H8 H -0.0123 0.7963 0.5401 0.024 Uiso 1 1 calc R . . . .
C1 C 0.08273(9) 0.5440(2) 0.57224(15) 0.0171(5) Uani 1 1 d . . . . .
C7 C 0.01573(9) 0.6208(3) 0.59577(16) 0.0222(6) Uani 1 1 d . . . . .
H7 H -0.0051 0.6095 0.6195 0.027 Uiso 1 1 calc R . . . .
C9 C 0.04551(9) 0.7494(2) 0.51948(15) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.11513(10) 0.4414(2) 0.57756(16) 0.0221(6) Uani 1 1 d . . . . .
H2 H 0.1353 0.4524 0.5524 0.027 Uiso 1 1 calc R . . . .
C3 C 0.11737(10) 0.3261(3) 0.61906(16) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.1396 0.2585 0.6232 0.030 Uiso 1 1 calc R . . . .
C5 C 0.05415(10) 0.4015(3) 0.64946(16) 0.0254(6) Uani 1 1 d . . . . .
H5 H 0.0336 0.3867 0.6735 0.030 Uiso 1 1 calc R . . . .
C4 C 0.08700(11) 0.3068(3) 0.65570(17) 0.0278(6) Uani 1 1 d . . . . .
H4 H 0.0895 0.2272 0.6849 0.033 Uiso 1 1 calc R . . . .
C12 C 0.06117(9) 0.9440(3) 0.30273(16) 0.0219(6) Uani 1 1 d . . . . .
H12 H 0.0522 0.8576 0.2801 0.026 Uiso 1 1 calc R . . . .
C16 C 0.08610(10) 1.0951(3) 0.41496(16) 0.0224(6) Uani 1 1 d . . . . .
C13 C 0.06288(10) 1.0475(3) 0.25399(18) 0.0314(7) Uani 1 1 d . . . . .
H13 H 0.0547 1.0313 0.1981 0.038 Uiso 1 1 calc R . . . .
C15 C 0.08839(11) 1.1993(3) 0.36846(19) 0.0312(7) Uani 1 1 d . . . . .
H15 H 0.0978 1.2853 0.3915 0.037 Uiso 1 1 calc R . . . .
C14 C 0.07643(11) 1.1745(3) 0.28655(19) 0.0355(7) Uani 1 1 d . . . . .
H14 H 0.0775 1.2443 0.2529 0.043 Uiso 1 1 calc R . . . .
C21 C 0.19018(9) 0.7802(3) 0.60620(16) 0.0239(6) Uani 1 1 d . . . . .
C20 C 0.18255(9) 0.8791(3) 0.54763(18) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.1776 0.9681 0.5588 0.032 Uiso 1 1 calc R . . . .
C22 C 0.19808(9) 0.6479(3) 0.58651(17) 0.0272(6) Uani 1 1 d . . . . .
H22 H 0.2045 0.5793 0.6257 0.033 Uiso 1 1 calc R . . . .
C18 C 0.18830(10) 0.7177(3) 0.45184(18) 0.0310(7) Uani 1 1 d . . . . .
C19 C 0.18205(9) 0.8479(3) 0.47108(18) 0.0309(7) Uani 1 1 d . . . . .
H19 H 0.1774 0.9168 0.4329 0.037 Uiso 1 1 calc R . . . .
C23 C 0.19658(9) 0.6169(3) 0.51108(19) 0.0302(7) Uani 1 1 d . . . . .
H23 H 0.2011 0.5279 0.4995 0.036 Uiso 1 1 calc R . . . .
C17 C 0.18453(12) 0.6819(4) 0.3688(2) 0.0541(11) Uani 1 1 d . . . . .
H17A H 0.1741 0.7598 0.3327 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.1608 0.6105 0.3434 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.2163 0.6523 0.3767 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.19103(11) 0.8073(4) 0.68825(19) 0.0405(8) Uani 1 1 d . . . . .
H24 H 0.1758 0.7297 0.7009 0.049 Uiso 1 1 calc R . . . .
F1 F 0.09821(6) 1.11651(15) 0.49593(10) 0.0325(4) Uani 1 1 d . . . . .
C25 C 0.24485(13) 0.8146(5) 0.7559(2) 0.0644(12) Uani 1 1 d . . . . .
H25A H 0.2611 0.7307 0.7576 0.097 Uiso 1 1 calc GR . . . .
H25B H 0.2464 0.8305 0.8096 0.097 Uiso 1 1 calc GR . . . .
H25C H 0.2611 0.8872 0.7434 0.097 Uiso 1 1 calc GR . . . .
C26 C 0.16323(14) 0.9318(5) 0.6888(2) 0.0698(13) Uani 1 1 d . . . . .
H26A H 0.1806 1.0106 0.6858 0.105 Uiso 1 1 calc GR . . . .
H26B H 0.1606 0.9343 0.7397 0.105 Uiso 1 1 calc GR . . . .
H26C H 0.1307 0.9301 0.6412 0.105 Uiso 1 1 calc GR . . . .
P1 P 0.2500 0.2500 0.5000 0.0416(3) Uani 1 2 d S T P . .
F4 F 0.20449(8) 0.2805(2) 0.51571(16) 0.0693(7) Uani 1 1 d . . . . .
F2 F 0.23098(10) 0.3584(2) 0.42899(15) 0.0784(8) Uani 1 1 d . . . . .
F3 F 0.22004(8) 0.1377(2) 0.43369(15) 0.0696(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 Br1 2.5439(4) . ?
Ru1 N1 2.0786(19) . ?
Ru1 N2 2.1360(19) . ?
Ru1 C21 2.217(3) . ?
Ru1 C20 2.191(3) . ?
Ru1 C22 2.217(3) . ?
Ru1 C18 2.230(2) . ?
Ru1 C19 2.207(3) . ?
Ru1 C23 2.221(3) . ?
O1 C10 1.297(3) . ?
N1 C11 1.438(3) . ?
N1 C10 1.315(3) . ?
C11 C12 1.389(4) . ?
C11 C16 1.392(4) . ?
C10 C9 1.493(3) . ?
N2 C1 1.388(3) . ?
N2 C9 1.350(3) . ?
C6 C1 1.439(3) . ?
C6 C7 1.417(4) . ?
C6 C5 1.428(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.370(4) . ?
C8 C9 1.421(3) . ?
C1 C2 1.420(3) . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.369(4) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.395(4) . ?
C16 C15 1.379(4) . ?
C16 F1 1.371(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.395(4) . ?
C14 H14 0.9500 . ?
C21 C20 1.405(4) . ?
C21 C22 1.436(4) . ?
C21 C24 1.524(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.438(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(4) . ?
C18 C19 1.398(4) . ?
C18 C23 1.423(4) . ?
C18 C17 1.522(4) . ?
C19 H19 0.9500 . ?
C23 H23 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.551(5) . ?
C24 C26 1.531(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P1 F4 1.612(2) 7_556 ?
P1 F4 1.612(2) . ?
P1 F2 1.589(2) 7_556 ?
P1 F2 1.589(2) . ?
P1 F3 1.603(2) 7_556 ?
P1 F3 1.603(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Br1 86.93(6) . . ?
N1 Ru1 N2 76.31(8) . . ?
N1 Ru1 C21 114.14(9) . . ?
N1 Ru1 C20 91.25(9) . . ?
N1 Ru1 C22 151.60(9) . . ?
N1 Ru1 C18 122.54(10) . . ?
N1 Ru1 C19 95.28(10) . . ?
N1 Ru1 C23 159.79(10) . . ?
N2 Ru1 Br1 84.45(5) . . ?
N2 Ru1 C21 96.53(8) . . ?
N2 Ru1 C20 120.71(9) . . ?
N2 Ru1 C22 99.14(9) . . ?
N2 Ru1 C18 160.42(10) . . ?
N2 Ru1 C19 158.03(10) . . ?
N2 Ru1 C23 123.87(10) . . ?
C21 Ru1 Br1 158.60(7) . . ?
C21 Ru1 C22 37.78(10) . . ?
C21 Ru1 C18 80.97(10) . . ?
C21 Ru1 C23 68.02(10) . . ?
C20 Ru1 Br1 153.56(8) . . ?
C20 Ru1 C21 37.17(10) . . ?
C20 Ru1 C22 66.65(10) . . ?
C20 Ru1 C18 67.95(11) . . ?
C20 Ru1 C19 38.18(11) . . ?
C20 Ru1 C23 79.32(10) . . ?
C22 Ru1 Br1 120.87(8) . . ?
C22 Ru1 C18 67.03(11) . . ?
C22 Ru1 C23 36.88(10) . . ?
C18 Ru1 Br1 90.95(8) . . ?
C19 Ru1 Br1 115.72(8) . . ?
C19 Ru1 C21 68.07(10) . . ?
C19 Ru1 C22 78.51(10) . . ?
C19 Ru1 C18 36.74(11) . . ?
C19 Ru1 C23 66.30(11) . . ?
C23 Ru1 Br1 93.62(8) . . ?
C23 Ru1 C18 37.29(11) . . ?
C11 N1 Ru1 121.75(14) . . ?
C10 N1 Ru1 118.15(16) . . ?
C10 N1 C11 119.2(2) . . ?
C12 C11 N1 121.4(2) . . ?
C12 C11 C16 118.0(2) . . ?
C16 C11 N1 120.5(2) . . ?
O1 C10 N1 124.1(2) . . ?
O1 C10 C9 121.4(2) . . ?
N1 C10 C9 114.3(2) . . ?
C1 N2 Ru1 127.08(16) . . ?
C9 N2 Ru1 114.65(15) . . ?
C9 N2 C1 118.3(2) . . ?
C7 C6 C1 119.0(2) . . ?
C7 C6 C5 122.0(2) . . ?
C5 C6 C1 119.0(2) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.9(2) . . ?
C9 C8 H8 120.6 . . ?
N2 C1 C6 120.4(2) . . ?
N2 C1 C2 120.5(2) . . ?
C2 C1 C6 119.1(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.2 . . ?
N2 C9 C10 114.9(2) . . ?
N2 C9 C8 123.5(2) . . ?
C8 C9 C10 121.5(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C15 C16 C11 123.3(2) . . ?
F1 C16 C11 117.6(2) . . ?
F1 C16 C15 119.1(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C16 C15 H15 121.0 . . ?
C16 C15 C14 118.0(3) . . ?
C14 C15 H15 121.0 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C20 C21 Ru1 70.40(15) . . ?
C20 C21 C22 117.0(2) . . ?
C20 C21 C24 123.5(3) . . ?
C22 C21 Ru1 71.11(15) . . ?
C22 C21 C24 119.6(3) . . ?
C24 C21 Ru1 129.74(19) . . ?
Ru1 C20 H20 129.0 . . ?
C21 C20 Ru1 72.43(15) . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.1(3) . . ?
C19 C20 Ru1 71.52(16) . . ?
C19 C20 H20 119.5 . . ?
Ru1 C22 H22 131.0 . . ?
C21 C22 Ru1 71.11(15) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 Ru1 71.73(16) . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 H22 119.0 . . ?
C19 C18 Ru1 70.75(14) . . ?
C19 C18 C23 118.3(2) . . ?
C19 C18 C17 121.6(3) . . ?
C23 C18 Ru1 71.04(15) . . ?
C23 C18 C17 120.1(3) . . ?
C17 C18 Ru1 127.6(2) . . ?
Ru1 C19 H19 130.4 . . ?
C20 C19 Ru1 70.30(15) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 Ru1 72.51(16) . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
Ru1 C23 H23 129.7 . . ?
C22 C23 Ru1 71.39(15) . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 Ru1 71.67(15) . . ?
C18 C23 H23 119.7 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C24 H24 107.8 . . ?
C21 C24 C25 107.9(2) . . ?
C21 C24 C26 114.3(3) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C26 C24 C25 111.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F4 P1 F4 180.0 7_556 . ?
F2 P1 F4 90.07(13) . 7_556 ?
F2 P1 F4 89.93(13) 7_556 7_556 ?
F2 P1 F4 89.93(13) . . ?
F2 P1 F4 90.07(13) 7_556 . ?
F2 P1 F2 180.0 7_556 . ?
F2 P1 F3 89.77(13) 7_556 . ?
F2 P1 F3 90.23(13) 7_556 7_556 ?
F2 P1 F3 89.77(13) . 7_556 ?
F2 P1 F3 90.23(13) . . ?
F3 P1 F4 91.39(12) . . ?
F3 P1 F4 88.61(12) 7_556 . ?
F3 P1 F4 88.61(12) . 7_556 ?
F3 P1 F4 91.39(12) 7_556 7_556 ?
F3 P1 F3 180.0 7_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
Ru1 N1 C11 C12 75.0(3) . . . . ?
Ru1 N1 C11 C16 -101.8(2) . . . . ?
Ru1 N1 C10 O1 172.34(18) . . . . ?
Ru1 N1 C10 C9 -11.2(3) . . . . ?
Ru1 N2 C1 C6 173.96(17) . . . . ?
Ru1 N2 C1 C2 -8.0(3) . . . . ?
Ru1 N2 C9 C10 7.7(3) . . . . ?
Ru1 N2 C9 C8 -175.43(19) . . . . ?
Ru1 C21 C20 C19 -54.6(2) . . . . ?
Ru1 C21 C22 C23 52.9(2) . . . . ?
Ru1 C21 C24 C25 168.4(3) . . . . ?
Ru1 C21 C24 C26 -67.5(4) . . . . ?
Ru1 C20 C19 C18 -53.9(2) . . . . ?
Ru1 C22 C23 C18 54.2(2) . . . . ?
Ru1 C18 C19 C20 52.9(2) . . . . ?
Ru1 C18 C23 C22 -54.1(2) . . . . ?
O1 C10 C9 N2 178.5(2) . . . . ?
O1 C10 C9 C8 1.6(4) . . . . ?
N1 C11 C12 C13 -177.6(2) . . . . ?
N1 C11 C16 C15 177.3(2) . . . . ?
N1 C11 C16 F1 -1.9(3) . . . . ?
N1 C10 C9 N2 1.9(3) . . . . ?
N1 C10 C9 C8 -175.0(2) . . . . ?
C11 N1 C10 O1 3.2(4) . . . . ?
C11 N1 C10 C9 179.6(2) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C11 C16 C15 C14 0.1(4) . . . . ?
C10 N1 C11 C12 -116.2(3) . . . . ?
C10 N1 C11 C16 66.9(3) . . . . ?
N2 C1 C2 C3 178.6(2) . . . . ?
C6 C1 C2 C3 -3.2(4) . . . . ?
C6 C5 C4 C3 -1.1(4) . . . . ?
C1 N2 C9 C10 -172.0(2) . . . . ?
C1 N2 C9 C8 4.8(4) . . . . ?
C1 C6 C7 C8 1.7(4) . . . . ?
C1 C6 C5 C4 -1.0(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C7 C6 C1 N2 3.2(4) . . . . ?
C7 C6 C1 C2 -175.0(2) . . . . ?
C7 C6 C5 C4 177.1(3) . . . . ?
C7 C8 C9 C10 176.7(2) . . . . ?
C7 C8 C9 N2 0.1(4) . . . . ?
C9 N2 C1 C6 -6.3(3) . . . . ?
C9 N2 C1 C2 171.8(2) . . . . ?
C9 C8 C7 C6 -3.3(4) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C5 C6 C1 N2 -178.7(2) . . . . ?
C5 C6 C1 C2 3.2(4) . . . . ?
C5 C6 C7 C8 -176.4(2) . . . . ?
C12 C11 C16 C15 0.3(4) . . . . ?
C12 C11 C16 F1 -178.8(2) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C16 C11 C12 C13 -0.7(4) . . . . ?
C16 C15 C14 C13 -0.2(4) . . . . ?
C21 C20 C19 Ru1 55.0(2) . . . . ?
C21 C20 C19 C18 1.1(4) . . . . ?
C21 C22 C23 Ru1 -52.6(2) . . . . ?
C21 C22 C23 C18 1.6(4) . . . . ?
C20 C21 C22 Ru1 -55.1(2) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C20 C21 C24 C25 -100.0(4) . . . . ?
C20 C21 C24 C26 24.0(4) . . . . ?
C22 C21 C20 Ru1 55.5(2) . . . . ?
C22 C21 C20 C19 0.9(4) . . . . ?
C22 C21 C24 C25 79.2(4) . . . . ?
C22 C21 C24 C26 -156.8(3) . . . . ?
C19 C18 C23 Ru1 54.5(2) . . . . ?
C19 C18 C23 C22 0.4(4) . . . . ?
C23 C18 C19 Ru1 -54.7(2) . . . . ?
C23 C18 C19 C20 -1.8(4) . . . . ?
C17 C18 C19 Ru1 123.0(3) . . . . ?
C17 C18 C19 C20 175.9(2) . . . . ?
C17 C18 C23 Ru1 -123.2(3) . . . . ?
C17 C18 C23 C22 -177.3(3) . . . . ?
C24 C21 C20 Ru1 -125.3(3) . . . . ?
C24 C21 C20 C19 -179.9(2) . . . . ?
C24 C21 C22 Ru1 125.6(2) . . . . ?
C24 C21 C22 C23 178.5(3) . . . . ?
F1 C16 C15 C14 179.3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O1     ..  O1      ..       2.43 Ang.  
RESPONSE: Structure is hydrogen bridged dimer, with hydrogen bridging the amide oxygen atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_kr275_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1472243'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_audit_creation_date             2016-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H49 Br2 F2 N4 O2 Ru2, F6 P'
_chemical_formula_sum            'C52 H49 Br2 F8 N4 O2 P Ru2'
_chemical_formula_weight         1306.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H49 Br2 F2 N4 O2 Ru2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4885(4)
_cell_length_b                   9.8280(3)
_cell_length_c                   14.7862(6)
_cell_angle_alpha                72.595(3)
_cell_angle_beta                 83.935(4)
_cell_angle_gamma                73.979(3)
_cell_volume                     1264.22(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16342
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      36.8300
_cell_measurement_theta_min      2.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         36.888
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_temperature      148.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 phi   -179.98  179.52   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
  26.6763   30.0000  -42.0167     -     719

#__ type_ start__ end____ width___ exp.time_
  2 phi    -67.68  179.32   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
 -50.1719  -37.5000   95.5348     -     494

#__ type_ start__ end____ width___ exp.time_
  3 omega   70.37  116.37   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000 -164.7503 -109.8047 92

#__ type_ start__ end____ width___ exp.time_
  4 omega  233.73  302.73   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.5000 -147.1258   77.5962 138

#__ type_ start__ end____ width___ exp.time_
  5 omega -105.58  -17.58   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.5000  140.6036   94.9166 176

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.08   39.42   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5000   30.5150  -92.5050 85

#__ type_ start__ end____ width___ exp.time_
  7 phi    -62.01  179.49   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
  10.0474  -25.0000  -87.0339     -     483

#__ type_ start__ end____ width___ exp.time_
  8 phi   -123.79  179.21   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
  47.9085   17.5000 -114.5508     -     606
;

_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_orient_matrix_UB_11      0.0558747000
_diffrn_orient_matrix_UB_12      0.0093878000
_diffrn_orient_matrix_UB_13      0.0240958000
_diffrn_orient_matrix_UB_21      -0.0415220000
_diffrn_orient_matrix_UB_22      -0.0136022000
_diffrn_orient_matrix_UB_23      0.0430288000
_diffrn_orient_matrix_UB_31      0.0347374000
_diffrn_orient_matrix_UB_32      -0.0765103000
_diffrn_orient_matrix_UB_33      0.0098383000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.6330 12630 23210
2 0.3670 12690 23210

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15096
_reflns_number_total             15986
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
APEX 2 software, Bruker Nonius 2004
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'local program'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.640
_refine_diff_density_min         -2.046
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         15986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+4.6881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          
;
Structure was refined as a two component twin with HKLF5 refinement and BASF 0.37.

Reflections -1 0 0, 1 0 0, 0 -1 0 omitted as obscured by beamstop.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6364(7) 0.3636(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C24(H24)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
 C16(H16), C19(H19), C20(H20), C22(H22), C23(H23)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31105(3) 0.46960(3) 0.23421(2) 0.01317(6) Uani 1 1 d . . . . .
Br1 Br 0.12402(4) 0.60837(4) 0.33227(3) 0.01971(8) Uani 1 1 d . . . . .
F1 F -0.1190(4) 0.0046(4) 0.2704(3) 0.0474(9) Uani 1 1 d . . . . .
O1 O 0.3906(3) 0.0843(3) 0.4604(2) 0.0257(6) Uani 1 1 d . . . . .
N1 N 0.4626(3) 0.4349(3) 0.3404(2) 0.0138(5) Uani 1 1 d . . . . .
C1 C 0.5409(4) 0.5325(3) 0.3459(2) 0.0147(5) Uani 1 1 d . . . . .
N2 N 0.2886(3) 0.2751(3) 0.3340(2) 0.0154(5) Uani 1 1 d . . . . .
C2 C 0.5113(4) 0.6786(4) 0.2852(3) 0.0176(6) Uani 1 1 d . . . . .
H2 H 0.4347 0.7125 0.2431 0.021 Uiso 1 1 calc R . . . .
C3 C 0.5960(5) 0.7707(4) 0.2885(3) 0.0219(7) Uani 1 1 d . . . . .
H3 H 0.5765 0.8659 0.2475 0.026 Uiso 1 1 calc R . . . .
C4 C 0.7119(5) 0.7237(4) 0.3526(3) 0.0227(7) Uani 1 1 d . . . . .
H4 H 0.7692 0.7866 0.3527 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7392(4) 0.5846(4) 0.4147(3) 0.0209(7) Uani 1 1 d . . . . .
H5 H 0.8142 0.5542 0.4577 0.025 Uiso 1 1 calc R . . . .
C6 C 0.6538(4) 0.4863(4) 0.4139(2) 0.0157(6) Uani 1 1 d . . . . .
C7 C 0.6758(4) 0.3450(4) 0.4796(3) 0.0186(6) Uani 1 1 d . . . . .
H7 H 0.7480 0.3132 0.5247 0.022 Uiso 1 1 calc R . . . .
C8 C 0.5896(4) 0.2543(4) 0.4767(3) 0.0179(6) Uani 1 1 d . . . . .
H8 H 0.6007 0.1622 0.5208 0.021 Uiso 1 1 calc R . . . .
C9 C 0.4844(4) 0.3036(3) 0.4058(2) 0.0145(5) Uani 1 1 d . . . . .
C10 C 0.3855(4) 0.2119(3) 0.4001(3) 0.0162(6) Uani 1 1 d . . . . .
C11 C 0.1848(4) 0.1988(3) 0.3228(3) 0.0173(6) Uani 1 1 d . . . . .
C12 C 0.2303(5) 0.0741(4) 0.2902(4) 0.0268(8) Uani 1 1 d . . . . .
H12 H 0.3297 0.0348 0.2800 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1277(5) 0.0076(5) 0.2728(4) 0.0328(10) Uani 1 1 d . . . . .
H13 H 0.1576 -0.0755 0.2509 0.039 Uiso 1 1 calc R . . . .
C14 C -0.0176(5) 0.0669(5) 0.2887(4) 0.0293(9) Uani 1 1 d . . . . .
C15 C -0.0660(5) 0.1893(5) 0.3219(4) 0.0308(9) Uani 1 1 d . . . . .
H15 H -0.1657 0.2266 0.3326 0.037 Uiso 1 1 calc R . . . .
C16 C 0.0365(5) 0.2568(5) 0.3394(3) 0.0259(8) Uani 1 1 d . . . . .
H16 H 0.0056 0.3394 0.3619 0.031 Uiso 1 1 calc R . . . .
C17 C 0.6315(5) 0.3201(7) 0.1430(4) 0.0392(12) Uani 1 1 d . . . . .
H17A H 0.6851 0.3677 0.1699 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.6777 0.3076 0.0840 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.6305 0.2253 0.1860 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.4767(5) 0.4135(5) 0.1257(3) 0.0229(7) Uani 1 1 d . . . . .
C19 C 0.3581(5) 0.3539(4) 0.1248(3) 0.0236(7) Uani 1 1 d . . . . .
H19 H 0.3763 0.2535 0.1311 0.028 Uiso 1 1 calc R . . . .
C20 C 0.2108(5) 0.4430(4) 0.1145(3) 0.0210(7) Uani 1 1 d . . . . .
H20 H 0.1349 0.4003 0.1141 0.025 Uiso 1 1 calc R . . . .
C21 C 0.1793(5) 0.5959(4) 0.1047(3) 0.0208(7) Uani 1 1 d . . . . .
C22 C 0.2991(4) 0.6586(4) 0.1046(3) 0.0207(7) Uani 1 1 d . . . . .
H22 H 0.2809 0.7590 0.0978 0.025 Uiso 1 1 calc R . . . .
C23 C 0.4442(5) 0.5689(5) 0.1145(3) 0.0232(7) Uani 1 1 d . . . . .
H23 H 0.5206 0.6116 0.1138 0.028 Uiso 1 1 calc R . . . .
C24 C 0.0242(5) 0.6954(5) 0.0955(3) 0.0289(8) Uani 1 1 d . . . . .
H24 H 0.0144 0.7606 0.1359 0.035 Uiso 1 1 calc R . . . .
C25 C 0.0033(6) 0.7932(6) -0.0081(4) 0.0390(11) Uani 1 1 d . . . . .
H25A H 0.0729 0.8519 -0.0241 0.058 Uiso 1 1 calc GR . . . .
H25B H -0.0944 0.8567 -0.0148 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.0183 0.7317 -0.0497 0.058 Uiso 1 1 calc GR . . . .
C26 C -0.0953(6) 0.6112(7) 0.1270(4) 0.0414(12) Uani 1 1 d . . . . .
H26A H -0.0967 0.5565 0.0832 0.062 Uiso 1 1 calc GR . . . .
H26B H -0.1890 0.6802 0.1282 0.062 Uiso 1 1 calc GR . . . .
H26C H -0.0747 0.5445 0.1892 0.062 Uiso 1 1 calc GR . . . .
P1 P 0.5000 0.0000 0.0000 0.0208(3) Uani 1 2 d S T P . .
F2 F 0.4102(4) 0.1695(3) -0.0269(3) 0.0443(8) Uani 1 1 d . . . . .
F3 F 0.5996(4) 0.0332(4) -0.0949(2) 0.0400(7) Uani 1 1 d . . . . .
F4 F 0.3872(4) -0.0366(4) -0.0568(2) 0.0453(8) 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 Br1 2.5329(5) . ?
Ru1 N1 2.130(3) . ?
Ru1 N2 2.086(3) . ?
Ru1 C18 2.206(4) . ?
Ru1 C19 2.186(4) . ?
Ru1 C20 2.208(4) . ?
Ru1 C21 2.235(4) . ?
Ru1 C22 2.222(4) . ?
Ru1 C23 2.204(4) . ?
F1 C14 1.361(5) . ?
O1 C10 1.295(4) . ?
N1 C1 1.389(4) . ?
N1 C9 1.339(4) . ?
C1 C2 1.417(5) . ?
C1 C6 1.432(5) . ?
N2 C10 1.303(4) . ?
N2 C11 1.441(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.425(5) . ?
C6 C7 1.412(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.408(5) . ?
C9 C10 1.493(5) . ?
C11 C12 1.392(5) . ?
C11 C16 1.390(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(7) . ?
C14 C15 1.378(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(6) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.503(6) . ?
C18 C19 1.408(6) . ?
C18 C23 1.433(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.426(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.414(5) . ?
C21 C22 1.433(6) . ?
C21 C24 1.519(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.411(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9800 . ?
C24 C25 1.545(7) . ?
C24 C26 1.537(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
P1 F2 1.597(3) . ?
P1 F2 1.598(3) 2_655 ?
P1 F3 1.608(3) 2_655 ?
P1 F3 1.608(3) . ?
P1 F4 1.600(3) . ?
P1 F4 1.600(3) 2_655 ?

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 Br1 85.89(8) . . ?
N1 Ru1 C18 96.29(13) . . ?
N1 Ru1 C19 123.13(13) . . ?
N1 Ru1 C20 160.80(13) . . ?
N1 Ru1 C21 155.62(12) . . ?
N1 Ru1 C22 119.09(12) . . ?
N1 Ru1 C23 95.45(13) . . ?
N2 Ru1 Br1 87.49(8) . . ?
N2 Ru1 N1 76.14(11) . . ?
N2 Ru1 C18 108.91(14) . . ?
N2 Ru1 C19 89.34(13) . . ?
N2 Ru1 C20 97.55(13) . . ?
N2 Ru1 C21 127.77(13) . . ?
N2 Ru1 C22 164.42(12) . . ?
N2 Ru1 C23 145.60(14) . . ?
C18 Ru1 Br1 163.52(11) . . ?
C18 Ru1 C20 68.26(16) . . ?
C18 Ru1 C21 81.08(15) . . ?
C18 Ru1 C22 68.19(15) . . ?
C19 Ru1 Br1 149.00(12) . . ?
C19 Ru1 C18 37.40(16) . . ?
C19 Ru1 C20 37.87(15) . . ?
C19 Ru1 C21 67.80(15) . . ?
C19 Ru1 C22 79.50(15) . . ?
C19 Ru1 C23 67.15(16) . . ?
C20 Ru1 Br1 112.21(11) . . ?
C20 Ru1 C21 37.11(14) . . ?
C20 Ru1 C22 66.99(14) . . ?
C21 Ru1 Br1 90.19(11) . . ?
C22 Ru1 Br1 96.45(11) . . ?
C22 Ru1 C21 37.51(14) . . ?
C23 Ru1 Br1 125.65(11) . . ?
C23 Ru1 C18 37.93(16) . . ?
C23 Ru1 C20 79.44(15) . . ?
C23 Ru1 C21 67.57(15) . . ?
C23 Ru1 C22 37.18(16) . . ?
C1 N1 Ru1 126.5(2) . . ?
C9 N1 Ru1 114.9(2) . . ?
C9 N1 C1 118.6(3) . . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C6 120.1(3) . . ?
C2 C1 C6 118.6(3) . . ?
C10 N2 Ru1 117.9(2) . . ?
C10 N2 C11 119.7(3) . . ?
C11 N2 Ru1 121.6(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.4(3) . . ?
C7 C6 C1 118.9(3) . . ?
C7 C6 C5 121.7(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 123.6(3) . . ?
N1 C9 C10 115.0(3) . . ?
C8 C9 C10 121.4(3) . . ?
O1 C10 N2 123.3(3) . . ?
O1 C10 C9 122.0(3) . . ?
N2 C10 C9 114.5(3) . . ?
C12 C11 N2 120.9(3) . . ?
C16 C11 N2 119.0(3) . . ?
C16 C11 C12 120.1(3) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
F1 C14 C13 119.3(4) . . ?
F1 C14 C15 118.4(4) . . ?
C13 C14 C15 122.3(4) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 119.3(4) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C17 C18 Ru1 126.6(3) . . ?
C19 C18 Ru1 70.5(2) . . ?
C19 C18 C17 122.7(4) . . ?
C19 C18 C23 117.4(4) . . ?
C23 C18 Ru1 71.0(2) . . ?
C23 C18 C17 119.9(4) . . ?
Ru1 C19 H19 129.5 . . ?
C18 C19 Ru1 72.1(2) . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(4) . . ?
C20 C19 Ru1 71.9(2) . . ?
C20 C19 H19 119.1 . . ?
Ru1 C20 H20 130.1 . . ?
C19 C20 Ru1 70.2(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 Ru1 72.5(2) . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 Ru1 70.4(2) . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 C24 122.7(4) . . ?
C22 C21 Ru1 70.7(2) . . ?
C22 C21 C24 119.0(4) . . ?
C24 C21 Ru1 129.9(3) . . ?
Ru1 C22 H22 130.4 . . ?
C21 C22 Ru1 71.8(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 Ru1 70.7(2) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
Ru1 C23 H23 130.2 . . ?
C18 C23 Ru1 71.1(2) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 Ru1 72.1(2) . . ?
C22 C23 C18 121.5(4) . . ?
C22 C23 H23 119.2 . . ?
C21 C24 H24 107.7 . . ?
C21 C24 C25 108.7(4) . . ?
C21 C24 C26 113.7(4) . . ?
C25 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C26 C24 C25 111.0(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F2 P1 F2 180.0 . 2_655 ?
F2 P1 F3 90.08(18) . 2_655 ?
F2 P1 F3 89.92(18) 2_655 2_655 ?
F2 P1 F3 89.92(18) . . ?
F2 P1 F3 90.08(18) 2_655 . ?
F2 P1 F4 89.65(19) . 2_655 ?
F2 P1 F4 89.65(19) 2_655 . ?
F2 P1 F4 90.35(19) . . ?
F2 P1 F4 90.35(19) 2_655 2_655 ?
F3 P1 F3 180.0 2_655 . ?
F4 P1 F3 90.06(18) 2_655 . ?
F4 P1 F3 89.94(18) . . ?
F4 P1 F3 89.94(18) 2_655 2_655 ?
F4 P1 F3 90.06(18) . 2_655 ?
F4 P1 F4 180.0 . 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 8.6(5) . . . . ?
Ru1 N1 C1 C6 -171.5(2) . . . . ?
Ru1 N1 C9 C8 174.2(3) . . . . ?
Ru1 N1 C9 C10 -7.3(4) . . . . ?
Ru1 N2 C10 O1 -173.4(3) . . . . ?
Ru1 N2 C10 C9 10.9(4) . . . . ?
Ru1 N2 C11 C12 101.3(4) . . . . ?
Ru1 N2 C11 C16 -74.8(4) . . . . ?
Ru1 C18 C19 C20 54.2(3) . . . . ?
Ru1 C18 C23 C22 -53.8(3) . . . . ?
Ru1 C19 C20 C21 54.3(3) . . . . ?
Ru1 C20 C21 C22 53.9(3) . . . . ?
Ru1 C20 C21 C24 -125.5(4) . . . . ?
Ru1 C21 C22 C23 53.3(3) . . . . ?
Ru1 C21 C24 C25 162.1(3) . . . . ?
Ru1 C21 C24 C26 -73.7(5) . . . . ?
Ru1 C22 C23 C18 53.3(3) . . . . ?
F1 C14 C15 C16 -178.7(4) . . . . ?
N1 C1 C2 C3 -176.3(3) . . . . ?
N1 C1 C6 C5 176.1(3) . . . . ?
N1 C1 C6 C7 -5.0(5) . . . . ?
N1 C9 C10 O1 -177.8(3) . . . . ?
N1 C9 C10 N2 -2.1(5) . . . . ?
C1 N1 C9 C8 -4.3(5) . . . . ?
C1 N1 C9 C10 174.2(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C6 C7 C8 0.5(5) . . . . ?
N2 C11 C12 C13 -175.2(4) . . . . ?
N2 C11 C16 C15 175.4(4) . . . . ?
C2 C1 C6 C5 -4.0(5) . . . . ?
C2 C1 C6 C7 175.0(3) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C1 1.6(6) . . . . ?
C4 C5 C6 C7 -177.3(4) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C6 C1 C2 C3 3.7(5) . . . . ?
C6 C7 C8 C9 2.1(6) . . . . ?
C7 C8 C9 N1 -0.2(6) . . . . ?
C7 C8 C9 C10 -178.7(3) . . . . ?
C8 C9 C10 O1 0.7(6) . . . . ?
C8 C9 C10 N2 176.5(3) . . . . ?
C9 N1 C1 C2 -173.1(3) . . . . ?
C9 N1 C1 C6 6.8(5) . . . . ?
C10 N2 C11 C12 -68.6(5) . . . . ?
C10 N2 C11 C16 115.3(4) . . . . ?
C11 N2 C10 O1 -3.1(6) . . . . ?
C11 N2 C10 C9 -178.7(3) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C12 C11 C16 C15 -0.8(7) . . . . ?
C12 C13 C14 F1 178.8(5) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C14 C15 C16 C11 0.1(7) . . . . ?
C16 C11 C12 C13 0.9(7) . . . . ?
C17 C18 C19 Ru1 121.6(4) . . . . ?
C17 C18 C19 C20 175.9(4) . . . . ?
C17 C18 C23 Ru1 -121.9(4) . . . . ?
C17 C18 C23 C22 -175.7(4) . . . . ?
C18 C19 C20 Ru1 -54.3(3) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C18 C23 Ru1 54.9(3) . . . . ?
C19 C18 C23 C22 1.1(6) . . . . ?
C19 C20 C21 Ru1 -53.3(3) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C19 C20 C21 C24 -178.7(4) . . . . ?
C20 C21 C22 Ru1 -53.7(3) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C20 C21 C24 C25 -106.9(5) . . . . ?
C20 C21 C24 C26 17.3(6) . . . . ?
C21 C22 C23 Ru1 -53.8(3) . . . . ?
C21 C22 C23 C18 -0.5(6) . . . . ?
C22 C21 C24 C25 73.8(5) . . . . ?
C22 C21 C24 C26 -162.0(4) . . . . ?
C23 C18 C19 Ru1 -55.1(3) . . . . ?
C23 C18 C19 C20 -0.8(6) . . . . ?
C24 C21 C22 Ru1 125.7(4) . . . . ?
C24 C21 C22 C23 179.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6364(7)
2 0.3636(7)

# start Validation Reply Form

_vrf_PLAT430_kr275_twin1_hklf4   
;
PROBLEM: Short Inter D...A Contact  O1     ..  O1      ..       2.42 Ang.  
RESPONSE: Structure is hydrogen bridged dimer, with hydrogen bridging the amide oxygen atoms O1.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_kr219_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1472244'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_audit_creation_date             2016-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H47 Br2 F4 N4 O2 Ru2, F6 P'
_chemical_formula_sum            'C52 H47 Br2 F10 N4 O2 P Ru2'
_chemical_formula_weight         1342.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H47 Br2 F10 N4 O2 P Ru2'
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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6940(3)
_cell_length_b                   10.1017(3)
_cell_length_c                   13.7167(5)
_cell_angle_alpha                99.953(3)
_cell_angle_beta                 94.128(3)
_cell_angle_gamma                102.191(2)
_cell_volume                     1284.93(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27166
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      37.8250
_cell_measurement_theta_min      2.1070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         38.265
_diffrn_reflns_theta_min         2.343
_diffrn_ambient_temperature      148.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 phi      0.01  359.51   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  24.1562   30.0000  -30.0116     -     719

#__ type_ start__ end____ width___ exp.time_
  2 phi     -0.01  359.38   0.4998    5.0000
omega____ theta____ kappa____ phi______ frames
  19.4492   28.0000   50.0148     -     719

#__ type_ start__ end____ width___ exp.time_
  3 phi      0.03  359.53   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  -0.4243  -28.0000  -85.0397     -     719

#__ type_ start__ end____ width___ exp.time_
  4 omega   27.37   86.87   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000 -125.0673   27.5573 119

#__ type_ start__ end____ width___ exp.time_
  5 omega  -13.69    7.31   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0000  -55.0136  -82.4841 42

#__ type_ start__ end____ width___ exp.time_
  6 omega  293.31  346.31   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0000  -55.0134  -82.4845 106
;

_diffrn_measurement_device_type  'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      0.0119960000
_diffrn_orient_matrix_UB_12      0.0630428000
_diffrn_orient_matrix_UB_13      -0.0175827000
_diffrn_orient_matrix_UB_21      0.0056463000
_diffrn_orient_matrix_UB_22      0.0370153000
_diffrn_orient_matrix_UB_23      0.0495624000
_diffrn_orient_matrix_UB_31      0.0741613000
_diffrn_orient_matrix_UB_32      0.0039132000
_diffrn_orient_matrix_UB_33      0.0051187000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.7364 10850 35333
2 0.2636 10970 35333

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15882
_reflns_number_total             17044
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         17044
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+6.1199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          
;
Reflections -1 0 1, 0 1 0, 1 0 0, -1 0 0, 0 -1 1, -1 1 0 omitted as obscured by beamstop.

Refined as a two component twin with HKLF5 refinement and BASF 0.235
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7648 0.2352
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C25B-C24B = C25A-C24A = C26B-C24B = C26A-C24A
 1.52 with sigma of 0.01
4. Others
 Fixed Sof: C24A(0.65) H24A(0.65) C25A(0.65) H25A(0.65) H25B(0.65) H25C(0.65)
 C26A(0.65) H26A(0.65) H26B(0.65) H26C(0.65) C26B(0.35) H26D(0.35) H26E(0.35)
 H26F(0.35) C25B(0.35) H25D(0.35) H25E(0.35) H25F(0.35) C24B(0.35) H24B(0.35)
5.a Ternary CH refined with riding coordinates:
 C24A(H24A), C24B(H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C2(H2), C8(H8), C5(H5), C23(H23), C12(H12), C22(H22),
 C4(H4), C13(H13), C7(H7), C20(H20), C19(H19)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C26B(H26D,
 H26E,H26F), C25B(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.29239(3) 0.39472(3) 0.25159(2) 0.01338(5) Uani 1 1 d . . . . .
Br1 Br 0.42099(4) 0.53752(4) 0.13623(3) 0.02016(8) Uani 1 1 d . . . . .
P1 P 0.5000 0.0000 0.5000 0.0698(10) Uani 1 2 d S T P . .
F2 F 0.2048(3) -0.0317(3) 0.1934(2) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.1072(3) 0.3954(3) 0.1593(2) 0.0150(5) Uani 1 1 d . . . . .
O1 O 0.1222(3) 0.0689(3) 0.0138(2) 0.0225(6) Uani 1 1 d . . . . .
N1 N 0.2736(3) 0.2239(3) 0.1388(2) 0.0164(5) Uani 1 1 d . . . . .
F1 F 0.6586(4) -0.1094(4) 0.1486(4) 0.0666(13) Uani 1 1 d . . . . .
C11 C 0.3713(4) 0.1363(4) 0.1364(3) 0.0172(6) Uani 1 1 d . . . . .
C3 C 0.0068(5) 0.7245(5) 0.2457(4) 0.0273(8) Uani 1 1 d . . . . .
H3 H 0.0422 0.8075 0.2902 0.033 Uiso 1 1 calc R . . . .
C15 C 0.4301(5) -0.0759(5) 0.1713(4) 0.0300(9) Uani 1 1 d . . . . .
H15 H 0.4042 -0.1606 0.1908 0.036 Uiso 1 1 calc R . . . .
C2 C 0.0863(4) 0.6260(4) 0.2342(3) 0.0216(7) Uani 1 1 d . . . . .
H2 H 0.1754 0.6431 0.2700 0.026 Uiso 1 1 calc R . . . .
C1 C 0.0317(4) 0.4982(4) 0.1673(3) 0.0170(6) Uani 1 1 d . . . . .
C9 C 0.0610(4) 0.2830(4) 0.0874(3) 0.0159(6) Uani 1 1 d . . . . .
C10 C 0.1540(4) 0.1828(4) 0.0782(3) 0.0167(6) Uani 1 1 d . . . . .
C16 C 0.3366(4) 0.0094(4) 0.1661(3) 0.0207(7) Uani 1 1 d . . . . .
C8 C -0.0638(4) 0.2615(4) 0.0212(3) 0.0214(7) Uani 1 1 d . . . . .
H8 H -0.0901 0.1837 -0.0294 0.026 Uiso 1 1 calc R . . . .
C5 C -0.1796(5) 0.5828(5) 0.1223(4) 0.0293(9) Uani 1 1 d . . . . .
H5 H -0.2672 0.5701 0.0853 0.035 Uiso 1 1 calc R . . . .
C23 C 0.3611(5) 0.5535(5) 0.3899(3) 0.0284(9) Uani 1 1 d . . . . .
H23 H 0.3800 0.6493 0.3997 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5089(4) 0.1787(4) 0.1111(4) 0.0262(8) Uani 1 1 d . . . . .
H12 H 0.5355 0.2632 0.0915 0.031 Uiso 1 1 calc R . . . .
C22 C 0.2226(5) 0.4778(5) 0.3940(3) 0.0253(8) Uani 1 1 d . . . . .
H22 H 0.1513 0.5254 0.4060 0.030 Uiso 1 1 calc R . . . .
C4 C -0.1275(5) 0.7012(5) 0.1910(4) 0.0329(10) Uani 1 1 d . . . . .
H4 H -0.1813 0.7674 0.2019 0.039 Uiso 1 1 calc R . . . .
C6 C -0.1001(4) 0.4781(4) 0.1069(3) 0.0216(7) Uani 1 1 d . . . . .
C21 C 0.1874(4) 0.3305(5) 0.3802(3) 0.0240(8) Uani 1 1 d . . . . .
C13 C 0.6060(5) 0.0960(5) 0.1152(5) 0.0376(12) Uani 1 1 d . . . . .
H13 H 0.6970 0.1239 0.0977 0.045 Uiso 1 1 calc R . . . .
C7 C -0.1455(4) 0.3577(5) 0.0328(3) 0.0240(8) Uani 1 1 d . . . . .
H7 H -0.2303 0.3435 -0.0079 0.029 Uiso 1 1 calc R . . . .
C20 C 0.2996(5) 0.2633(5) 0.3619(3) 0.0262(8) Uani 1 1 d . . . . .
H20 H 0.2810 0.1675 0.3516 0.031 Uiso 1 1 calc R . . . .
C14 C 0.5650(5) -0.0278(6) 0.1455(5) 0.0382(12) Uani 1 1 d . . . . .
F4 F 0.4166(9) 0.1097(6) 0.5407(6) 0.121(3) Uani 1 1 d . . . . .
C19 C 0.4401(5) 0.3389(5) 0.3589(3) 0.0284(9) Uani 1 1 d . . . . .
H19 H 0.5121 0.2918 0.3489 0.034 Uiso 1 1 calc R . . . .
C18 C 0.4724(5) 0.4836(5) 0.3708(3) 0.0304(9) Uani 1 1 d . . . . .
C24A C 0.0307(13) 0.2676(9) 0.3870(7) 0.0290(19) Uani 0.65 1 d D . . A 1
H24A H -0.0267 0.3286 0.3655 0.035 Uiso 0.65 1 calc R . . A 1
F5 F 0.5703(8) 0.1006(6) 0.4317(5) 0.112(2) Uani 1 1 d . . . . .
F3 F 0.6248(8) 0.0708(8) 0.5860(5) 0.127(3) Uani 1 1 d . . . . .
C17 C 0.6204(6) 0.5634(8) 0.3611(4) 0.0549(19) Uani 1 1 d . . . . .
H17A H 0.6674 0.5049 0.3193 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.6737 0.5938 0.4258 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.6137 0.6421 0.3321 0.082 Uiso 1 1 calc GR . . . .
C25A C 0.0133(11) 0.2614(14) 0.4963(7) 0.051(3) Uani 0.65 1 d D . . A 1
H25A H 0.0604 0.1941 0.5163 0.077 Uiso 0.65 1 calc GR . . A 1
H25B H -0.0859 0.2359 0.5041 0.077 Uiso 0.65 1 calc GR . . A 1
H25C H 0.0544 0.3503 0.5371 0.077 Uiso 0.65 1 calc GR . . A 1
C26A C -0.0202(10) 0.1256(10) 0.3216(8) 0.055(3) Uani 0.65 1 d D . . A 1
H26A H -0.0057 0.1313 0.2538 0.082 Uiso 0.65 1 calc GR . . A 1
H26B H -0.1195 0.0920 0.3258 0.082 Uiso 0.65 1 calc GR . . A 1
H26C H 0.0323 0.0636 0.3438 0.082 Uiso 0.65 1 calc GR . . A 1
C26B C -0.0803(13) 0.2813(19) 0.3542(13) 0.047(5) Uani 0.35 1 d D . . A 2
H26D H -0.0841 0.3589 0.4046 0.071 Uiso 0.35 1 calc GR . . A 2
H26E H -0.1655 0.2108 0.3494 0.071 Uiso 0.35 1 calc GR . . A 2
H26F H -0.0721 0.3100 0.2913 0.071 Uiso 0.35 1 calc GR . . A 2
C25B C 0.045(2) 0.186(3) 0.4846(13) 0.054(6) Uani 0.35 1 d D . . A 2
H25D H 0.0949 0.1142 0.4877 0.081 Uiso 0.35 1 calc GR . . A 2
H25E H -0.0517 0.1548 0.4965 0.081 Uiso 0.35 1 calc GR . . A 2
H25F H 0.0899 0.2658 0.5345 0.081 Uiso 0.35 1 calc GR . . A 2
C24B C 0.0485(17) 0.224(2) 0.3819(12) 0.028(4) Uani 0.35 1 d D . . A 2
H24B H 0.0469 0.1410 0.3327 0.034 Uiso 0.35 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Br1 2.5402(5) . ?
Ru1 N2 2.123(3) . ?
Ru1 N1 2.076(3) . ?
Ru1 C23 2.220(4) . ?
Ru1 C22 2.200(4) . ?
Ru1 C21 2.224(4) . ?
Ru1 C20 2.185(4) . ?
Ru1 C19 2.204(4) . ?
Ru1 C18 2.224(4) . ?
P1 F4 1.557(6) 2_656 ?
P1 F4 1.557(6) . ?
P1 F5 1.582(6) 2_656 ?
P1 F5 1.582(6) . ?
P1 F3 1.583(6) 2_656 ?
P1 F3 1.583(6) . ?
F2 C16 1.358(5) . ?
N2 C1 1.386(5) . ?
N2 C9 1.341(5) . ?
O1 C10 1.289(4) . ?
N1 C11 1.425(5) . ?
N1 C10 1.321(5) . ?
F1 C14 1.351(5) . ?
C11 C16 1.393(5) . ?
C11 C12 1.399(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.377(5) . ?
C3 C4 1.407(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(6) . ?
C15 C14 1.389(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.421(6) . ?
C1 C6 1.429(5) . ?
C9 C10 1.487(5) . ?
C9 C8 1.414(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.373(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.364(8) . ?
C5 C6 1.431(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.408(7) . ?
C23 C18 1.425(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.431(6) . ?
C4 H4 0.9300 . ?
C6 C7 1.409(6) . ?
C21 C20 1.413(7) . ?
C21 C24A 1.534(12) . ?
C21 C24B 1.538(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(7) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.421(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.406(7) . ?
C18 C17 1.517(7) . ?
C24A H24A 0.9800 . ?
C24A C25A 1.532(9) . ?
C24A C26A 1.516(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C26B C24B 1.532(11) . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C25B C24B 1.524(11) . ?
C24B H24B 0.9800 . ?

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 Br1 84.18(8) . . ?
N2 Ru1 C23 119.55(16) . . ?
N2 Ru1 C22 96.90(15) . . ?
N2 Ru1 C21 98.09(14) . . ?
N2 Ru1 C20 124.74(15) . . ?
N2 Ru1 C19 162.30(16) . . ?
N2 Ru1 C18 155.45(17) . . ?
N1 Ru1 Br1 87.02(9) . . ?
N1 Ru1 N2 76.51(12) . . ?
N1 Ru1 C23 163.81(16) . . ?
N1 Ru1 C22 146.42(15) . . ?
N1 Ru1 C21 109.73(15) . . ?
N1 Ru1 C20 89.57(14) . . ?
N1 Ru1 C19 97.53(16) . . ?
N1 Ru1 C18 127.08(17) . . ?
C23 Ru1 Br1 96.24(12) . . ?
C23 Ru1 C21 68.08(17) . . ?
C23 Ru1 C18 37.40(19) . . ?
C22 Ru1 Br1 125.52(12) . . ?
C22 Ru1 C23 37.13(18) . . ?
C22 Ru1 C21 37.73(16) . . ?
C22 Ru1 C19 78.75(17) . . ?
C22 Ru1 C18 67.40(18) . . ?
C21 Ru1 Br1 163.19(12) . . ?
C21 Ru1 C18 81.08(16) . . ?
C20 Ru1 Br1 149.10(13) . . ?
C20 Ru1 C23 79.48(17) . . ?
C20 Ru1 C22 66.92(17) . . ?
C20 Ru1 C21 37.37(17) . . ?
C20 Ru1 C19 37.78(18) . . ?
C20 Ru1 C18 67.97(17) . . ?
C19 Ru1 Br1 112.42(13) . . ?
C19 Ru1 C23 66.55(18) . . ?
C19 Ru1 C21 67.90(17) . . ?
C19 Ru1 C18 37.02(19) . . ?
C18 Ru1 Br1 89.96(12) . . ?
F4 P1 F4 180.0(5) 2_656 . ?
F4 P1 F5 88.4(4) 2_656 2_656 ?
F4 P1 F5 91.6(4) 2_656 . ?
F4 P1 F5 91.6(4) . 2_656 ?
F4 P1 F5 88.4(4) . . ?
F4 P1 F3 89.1(4) 2_656 2_656 ?
F4 P1 F3 89.2(4) . . ?
F4 P1 F3 90.8(4) 2_656 . ?
F4 P1 F3 90.9(4) . 2_656 ?
F5 P1 F5 180.0 2_656 . ?
F5 P1 F3 89.6(4) . . ?
F5 P1 F3 90.4(4) . 2_656 ?
F5 P1 F3 89.6(4) 2_656 2_656 ?
F5 P1 F3 90.4(4) 2_656 . ?
F3 P1 F3 180.0 2_656 . ?
C1 N2 Ru1 126.5(2) . . ?
C9 N2 Ru1 114.9(2) . . ?
C9 N2 C1 118.5(3) . . ?
C11 N1 Ru1 122.2(2) . . ?
C10 N1 Ru1 117.7(2) . . ?
C10 N1 C11 119.0(3) . . ?
C16 C11 N1 121.0(3) . . ?
C16 C11 C12 117.6(3) . . ?
C12 C11 N1 121.3(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C16 C15 H15 122.0 . . ?
C16 C15 C14 116.1(4) . . ?
C14 C15 H15 122.0 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
N2 C1 C2 120.3(3) . . ?
N2 C1 C6 120.4(4) . . ?
C2 C1 C6 119.4(3) . . ?
N2 C9 C10 115.3(3) . . ?
N2 C9 C8 123.4(3) . . ?
C8 C9 C10 121.3(3) . . ?
O1 C10 N1 123.5(3) . . ?
O1 C10 C9 122.4(3) . . ?
N1 C10 C9 114.1(3) . . ?
F2 C16 C11 118.3(3) . . ?
F2 C16 C15 118.1(4) . . ?
C15 C16 C11 123.6(4) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
Ru1 C23 H23 130.6 . . ?
C22 C23 Ru1 70.6(2) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C18 120.2(4) . . ?
C18 C23 Ru1 71.4(2) . . ?
C18 C23 H23 119.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
Ru1 C22 H22 129.6 . . ?
C23 C22 Ru1 72.2(2) . . ?
C23 C22 H22 118.8 . . ?
C23 C22 C21 122.4(4) . . ?
C21 C22 Ru1 72.0(2) . . ?
C21 C22 H22 118.8 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C1 C6 C5 118.6(4) . . ?
C7 C6 C1 119.0(4) . . ?
C7 C6 C5 122.4(4) . . ?
C22 C21 Ru1 70.2(2) . . ?
C22 C21 C24A 114.5(5) . . ?
C22 C21 C24B 133.1(7) . . ?
C20 C21 Ru1 69.8(2) . . ?
C20 C21 C22 116.5(4) . . ?
C20 C21 C24A 129.1(5) . . ?
C20 C21 C24B 110.4(7) . . ?
C24A C21 Ru1 129.7(4) . . ?
C24B C21 Ru1 129.9(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
Ru1 C20 H20 128.4 . . ?
C21 C20 Ru1 72.8(2) . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.5(4) . . ?
C19 C20 Ru1 71.8(2) . . ?
C19 C20 H20 119.3 . . ?
F1 C14 C15 117.6(5) . . ?
F1 C14 C13 119.1(5) . . ?
C13 C14 C15 123.3(4) . . ?
Ru1 C19 H19 130.8 . . ?
C20 C19 Ru1 70.4(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 Ru1 72.3(2) . . ?
C18 C19 C20 121.3(4) . . ?
C18 C19 H19 119.3 . . ?
C23 C18 Ru1 71.2(2) . . ?
C23 C18 C17 120.6(5) . . ?
C19 C18 Ru1 70.7(2) . . ?
C19 C18 C23 118.1(4) . . ?
C19 C18 C17 121.3(5) . . ?
C17 C18 Ru1 128.1(3) . . ?
C21 C24A H24A 108.6 . . ?
C25A C24A C21 107.9(7) . . ?
C25A C24A H24A 108.6 . . ?
C26A C24A C21 112.3(7) . . ?
C26A C24A H24A 108.6 . . ?
C26A C24A C25A 110.8(9) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
C21 C24B H24B 108.5 . . ?
C26B C24B C21 110.6(12) . . ?
C26B C24B H24B 108.5 . . ?
C25B C24B C21 109.2(13) . . ?
C25B C24B C26B 111.4(15) . . ?
C25B C24B H24B 108.5 . . ?

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
Ru1 N2 C1 C2 8.4(5) . . . . ?
Ru1 N2 C1 C6 -173.1(3) . . . . ?
Ru1 N2 C9 C10 -5.4(4) . . . . ?
Ru1 N2 C9 C8 177.2(3) . . . . ?
Ru1 N1 C11 C16 101.6(4) . . . . ?
Ru1 N1 C11 C12 -73.6(5) . . . . ?
Ru1 N1 C10 O1 -170.9(3) . . . . ?
Ru1 N1 C10 C9 11.9(4) . . . . ?
Ru1 C23 C22 C21 54.0(4) . . . . ?
Ru1 C23 C18 C19 -54.7(4) . . . . ?
Ru1 C23 C18 C17 123.7(4) . . . . ?
Ru1 C22 C21 C20 54.0(3) . . . . ?
Ru1 C22 C21 C24A -125.6(5) . . . . ?
Ru1 C22 C21 C24B -126.6(9) . . . . ?
Ru1 C21 C20 C19 55.1(4) . . . . ?
Ru1 C21 C24A C25A -172.4(6) . . . . ?
Ru1 C21 C24A C26A 65.1(10) . . . . ?
Ru1 C21 C24B C26B -74.0(14) . . . . ?
Ru1 C21 C24B C25B 163.1(12) . . . . ?
Ru1 C20 C19 C18 53.4(4) . . . . ?
Ru1 C19 C18 C23 54.9(3) . . . . ?
Ru1 C19 C18 C17 -123.5(4) . . . . ?
N2 C1 C6 C5 175.7(4) . . . . ?
N2 C1 C6 C7 -5.7(5) . . . . ?
N2 C9 C10 O1 178.7(3) . . . . ?
N2 C9 C10 N1 -4.0(5) . . . . ?
N2 C9 C8 C7 -2.5(6) . . . . ?
N1 C11 C16 F2 2.9(6) . . . . ?
N1 C11 C16 C15 -175.8(4) . . . . ?
N1 C11 C12 C13 175.9(5) . . . . ?
C11 N1 C10 O1 -2.6(6) . . . . ?
C11 N1 C10 C9 -179.9(3) . . . . ?
C11 C12 C13 C14 -0.7(9) . . . . ?
C3 C2 C1 N2 -176.4(4) . . . . ?
C3 C2 C1 C6 5.1(6) . . . . ?
C2 C3 C4 C5 -2.7(7) . . . . ?
C2 C1 C6 C5 -5.7(6) . . . . ?
C2 C1 C6 C7 172.8(4) . . . . ?
C1 N2 C9 C10 175.2(3) . . . . ?
C1 N2 C9 C8 -2.2(5) . . . . ?
C1 C6 C7 C8 1.0(6) . . . . ?
C9 N2 C1 C2 -172.2(3) . . . . ?
C9 N2 C1 C6 6.3(5) . . . . ?
C9 C8 C7 C6 3.0(6) . . . . ?
C10 N1 C11 C16 -66.1(5) . . . . ?
C10 N1 C11 C12 118.6(4) . . . . ?
C10 C9 C8 C7 -179.8(4) . . . . ?
C16 C11 C12 C13 0.5(7) . . . . ?
C16 C15 C14 F1 -179.3(5) . . . . ?
C16 C15 C14 C13 -0.8(9) . . . . ?
C8 C9 C10 O1 -3.8(6) . . . . ?
C8 C9 C10 N1 173.5(3) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C23 C22 C21 Ru1 -54.1(4) . . . . ?
C23 C22 C21 C20 -0.1(6) . . . . ?
C23 C22 C21 C24A -179.7(5) . . . . ?
C23 C22 C21 C24B 179.3(9) . . . . ?
C12 C11 C16 F2 178.3(4) . . . . ?
C12 C11 C16 C15 -0.4(7) . . . . ?
C12 C13 C14 F1 179.3(6) . . . . ?
C12 C13 C14 C15 0.9(10) . . . . ?
C22 C23 C18 Ru1 53.2(4) . . . . ?
C22 C23 C18 C19 -1.5(6) . . . . ?
C22 C23 C18 C17 176.9(4) . . . . ?
C22 C21 C20 Ru1 -54.2(3) . . . . ?
C22 C21 C20 C19 0.9(6) . . . . ?
C22 C21 C24A C25A -88.5(8) . . . . ?
C22 C21 C24A C26A 149.1(7) . . . . ?
C22 C21 C24B C26B 26.3(17) . . . . ?
C22 C21 C24B C25B -96.6(15) . . . . ?
C4 C3 C2 C1 -0.9(6) . . . . ?
C4 C5 C6 C1 2.2(6) . . . . ?
C4 C5 C6 C7 -176.2(4) . . . . ?
C6 C5 C4 C3 2.0(7) . . . . ?
C21 C20 C19 Ru1 -55.5(4) . . . . ?
C21 C20 C19 C18 -2.1(6) . . . . ?
C20 C21 C24A C25A 92.0(8) . . . . ?
C20 C21 C24A C26A -30.5(11) . . . . ?
C20 C21 C24B C26B -154.3(11) . . . . ?
C20 C21 C24B C25B 82.8(15) . . . . ?
C20 C19 C18 Ru1 -52.6(4) . . . . ?
C20 C19 C18 C23 2.3(6) . . . . ?
C20 C19 C18 C17 -176.1(4) . . . . ?
C14 C15 C16 F2 -178.2(5) . . . . ?
C14 C15 C16 C11 0.6(7) . . . . ?
C18 C23 C22 Ru1 -53.5(4) . . . . ?
C18 C23 C22 C21 0.5(6) . . . . ?
C24A C21 C20 Ru1 125.4(6) . . . . ?
C24A C21 C20 C19 -179.5(6) . . . . ?
C24B C21 C20 Ru1 126.3(7) . . . . ?
C24B C21 C20 C19 -178.6(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7648
2 0.2352

# start Validation Reply Form

_vrf_PLAT430_kr219_twin1_hklf4   
;
PROBLEM: Short Inter D...A Contact  O1     ..  O1      ..       2.45 Ang.  
RESPONSE: Structure is hydrogen bridged dimer, with hydrogen bridging the amide oxygen atoms.
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# end Validation Reply Form
