# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Ru2ClBr2ebpma2-low
_database_code_depnum_ccdc_archive 'CCDC 1861084'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C31 H41 Br2 Cl F12 N6 O1.5 P2 Ru2'
_chemical_formula_moiety         'C31 H41 Br2 Cl F12 N6 O1.5 P2 Ru2'
_chemical_formula_weight         1209.03
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'
_space_group_IT_number           59
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,+Z
3 +X,1/2-Y,+Z
4 1/2-X,1/2-Y,+Z
5 -X,-Y,-Z
6 -1/2+X,-Y,-Z
7 -X,-1/2+Y,-Z
8 -1/2+X,-1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.913(3)
_cell_length_b                   15.805(4)
_cell_length_c                   9.095(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2000.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5444
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188.00
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.914

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            15087
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_reflns_number_total             2465
_reflns_number_gt                2448
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0700
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2465
_refine_ls_number_parameters     183
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0264P)²+5.5777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.35407(2) 0.250000 1.02968(3) 0.01131(9) Uani 1 2 d S T P . .
Br1 Br 0.250000 0.13315(2) 1.13112(4) 0.01653(10) Uani 1 2 d S T P . .
Cl1 Cl 0.250000 0.250000 0.81757(13) 0.0114(2) Uani 1 4 d S T P . .
P4 P 0.750000 0.01471(7) 1.44592(11) 0.0219(2) Uani 1 2 d S T P . .
F6 F 0.750000 -0.0138(2) 1.2779(3) 0.0447(8) Uani 1 2 d S T P . .
F7 F 0.6694(2) -0.05393(17) 1.4842(3) 0.0593(7) Uani 1 1 d . . . . .
F8 F 0.6683(2) 0.08146(17) 1.4107(3) 0.0584(7) Uani 1 1 d . . . . .
F10 F 0.750000 0.0439(2) 1.6139(3) 0.0373(7) Uani 1 2 d S T P . .
O1 O 0.750000 0.250000 1.2390(16) 0.061(3) Uani 0.5 4 d S T P . .
O2 O 0.750000 0.250000 0.9444(7) 0.0618(18) Uani 1 4 d S T P . .
N1 N 0.4515(3) 0.250000 1.2087(4) 0.0222(7) Uani 1 2 d S T P . .
N2 N 0.44599(15) 0.15956(13) 0.9502(2) 0.0151(4) Uani 1 1 d . . . . .
C1 C 0.4040(4) 0.250000 1.3578(5) 0.0356(11) Uani 1 2 d S T P . .
H1 H 0.362326 0.199447 1.365489 0.043 Uiso 1 1 calc R U . . .
H2 H 0.362326 0.300553 1.365490 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4736(6) 0.250000 1.4855(6) 0.0482(16) Uani 1 2 d S T P . .
H3 H 0.513(3) 0.300(3) 1.492(4) 0.042(11) Uiso 1 1 d . . . . .
H4 H 0.436(5) 0.250000 1.578(9) 0.07(2) Uiso 1 2 d S . P . .
C3 C 0.5106(3) 0.1712(2) 1.1966(4) 0.0326(7) Uani 1 1 d . . . . .
H5 H 0.570(3) 0.182(3) 1.230(5) 0.047(12) Uiso 1 1 d . . . . .
H6 H 0.475(3) 0.126(3) 1.255(5) 0.048(12) Uiso 1 1 d . . . . .
C4 C 0.5194(2) 0.13952(17) 1.0418(3) 0.0226(6) Uani 1 1 d . . . . .
C5 C 0.5927(2) 0.0860(2) 0.9965(4) 0.0314(7) Uani 1 1 d . . . . .
H7 H 0.636(3) 0.072(2) 1.057(4) 0.031(10) Uiso 1 1 d . . . . .
C6 C 0.5896(2) 0.0512(2) 0.8581(4) 0.0341(8) Uani 1 1 d . . . . .
H8 H 0.637(3) 0.011(3) 0.820(5) 0.052(12) Uiso 1 1 d . . . . .
C7 C 0.5125(2) 0.06906(19) 0.7677(4) 0.0290(7) Uani 1 1 d . . . . .
H9 H 0.506(3) 0.045(3) 0.673(5) 0.042(11) Uiso 1 1 d . . . . .
C8 C 0.4419(2) 0.12383(16) 0.8163(3) 0.0198(5) Uani 1 1 d . . . . .
H10 H 0.388(3) 0.138(2) 0.760(4) 0.024(9) Uiso 1 1 d . . . . .
C9 C 0.750000 0.250000 0.8096(9) 0.0357(15) Uani 1 4 d S T P . .
C10 C 0.8408(4) 0.250000 0.7219(7) 0.0380(11) Uani 1 2 d S T P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.050(2) . ?
Ru1 N2 2.050(2) 3 ?
Ru1 N1 2.119(3) . ?
Ru1 Cl1 2.4121(10) . ?
Ru1 Br1 2.5216(5) . ?
Ru1 Br1 2.5216(5) 3 ?
Ru1 Ru1 2.8961(9) 2 ?
P4 F8 1.583(2) 2_655 ?
P4 F8 1.583(2) . ?
P4 F6 1.593(3) . ?
P4 F10 1.596(3) . ?
P4 F7 1.598(2) 2_655 ?
P4 F7 1.598(2) . ?
O2 C9 1.226(10) . ?
N1 C3 1.496(4) . ?
N1 C3 1.496(4) 3 ?
N1 C1 1.508(6) . ?
N2 C8 1.344(4) . ?
N2 C4 1.356(3) . ?
C1 C2 1.512(7) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 H3 0.96(4) . ?
C2 H4 0.99(8) . ?
C2 H3 0.96(4) 3 ?
C3 C4 1.499(5) . ?
C3 H5 0.90(4) . ?
C3 H6 1.02(4) . ?
C4 C5 1.388(4) . ?
C5 C6 1.374(5) . ?
C5 H7 0.84(4) . ?
C6 C7 1.381(5) . ?
C6 H8 0.98(4) . ?
C7 C8 1.382(4) . ?
C7 H9 0.94(4) . ?
C8 H10 0.94(4) . ?
C9 C10 1.494(7) 2_655 ?
C9 C10 1.494(7) . ?

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 N2 88.43(12) . 3 ?
N2 Ru1 N1 82.63(10) . . ?
N2 Ru1 N1 82.63(10) 3 . ?
N2 Ru1 Cl1 95.31(7) . . ?
N2 Ru1 Cl1 95.31(7) 3 . ?
N1 Ru1 Cl1 177.11(11) . . ?
N2 Ru1 Br1 88.66(6) . . ?
N2 Ru1 Br1 176.43(6) 3 . ?
N1 Ru1 Br1 94.95(7) . . ?
Cl1 Ru1 Br1 87.013(19) . . ?
N2 Ru1 Br1 176.43(6) . 3 ?
N2 Ru1 Br1 88.66(6) 3 3 ?
N1 Ru1 Br1 94.95(7) . 3 ?
Cl1 Ru1 Br1 87.013(19) . 3 ?
Br1 Ru1 Br1 94.17(2) . 3 ?
N2 Ru1 Ru1 128.61(6) . 2 ?
N2 Ru1 Ru1 128.61(6) 3 2 ?
N1 Ru1 Ru1 129.78(11) . 2 ?
Cl1 Ru1 Ru1 53.11(2) . 2 ?
Br1 Ru1 Ru1 54.953(11) . 2 ?
Br1 Ru1 Ru1 54.954(11) 3 2 ?
Ru1 Br1 Ru1 70.09(2) . 2 ?
Ru1 Cl1 Ru1 73.78(4) . 2 ?
F8 P4 F8 91.7(2) 2_655 . ?
F8 P4 F6 89.66(13) 2_655 . ?
F8 P4 F6 89.66(13) . . ?
F8 P4 F10 90.08(13) 2_655 . ?
F8 P4 F10 90.08(13) . . ?
F6 P4 F10 179.63(18) . . ?
F8 P4 F7 89.59(16) 2_655 2_655 ?
F8 P4 F7 178.53(16) . 2_655 ?
F6 P4 F7 90.98(13) . 2_655 ?
F10 P4 F7 89.28(13) . 2_655 ?
F8 P4 F7 178.53(16) 2_655 . ?
F8 P4 F7 89.60(16) . . ?
F6 P4 F7 90.98(14) . . ?
F10 P4 F7 89.28(13) . . ?
F7 P4 F7 89.1(2) 2_655 . ?
C3 N1 C3 112.7(4) . 3 ?
C3 N1 C1 107.9(2) . . ?
C3 N1 C1 107.9(2) 3 . ?
C3 N1 Ru1 107.13(18) . . ?
C3 N1 Ru1 107.12(18) 3 . ?
C1 N1 Ru1 114.2(3) . . ?
C8 N2 C4 119.4(2) . . ?
C8 N2 Ru1 125.90(18) . . ?
C4 N2 Ru1 114.62(19) . . ?
N1 C1 C2 114.2(5) . . ?
N1 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
N1 C1 H2 108.7 . . ?
C2 C1 H2 108.7 . . ?
H1 C1 H2 107.6 . . ?
C1 C2 H3 114(3) . . ?
C1 C2 H4 108(4) . . ?
H3 C2 H4 105(3) . . ?
C1 C2 H3 114(3) . 3 ?
H3 C2 H3 109(5) . 3 ?
H4 C2 H3 105(3) . 3 ?
N1 C3 C4 113.1(3) . . ?
N1 C3 H5 109(3) . . ?
C4 C3 H5 108(3) . . ?
N1 C3 H6 106(2) . . ?
C4 C3 H6 107(2) . . ?
H5 C3 H6 114(4) . . ?
N2 C4 C5 120.9(3) . . ?
N2 C4 C3 115.9(3) . . ?
C5 C4 C3 122.9(3) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H7 121(3) . . ?
C4 C5 H7 119(3) . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H8 124(3) . . ?
C7 C6 H8 117(3) . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H9 122(3) . . ?
C8 C7 H9 118(3) . . ?
N2 C8 C7 121.6(3) . . ?
N2 C8 H10 116(2) . . ?
C7 C8 H10 123(2) . . ?
O2 C9 C10 122.3(3) . 2_655 ?
O2 C9 C10 122.3(3) . . ?
C10 C9 C10 115.5(7) 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
C3 N1 C1 C2 61.0(2) . . . . ?
C3 N1 C1 C2 -61.0(2) 3 . . . ?
Ru1 N1 C1 C2 180.000(1) . . . . ?
C3 N1 C3 C4 -90.8(3) 3 . . . ?
C1 N1 C3 C4 150.2(3) . . . . ?
Ru1 N1 C3 C4 26.8(3) . . . . ?
C8 N2 C4 C5 3.2(4) . . . . ?
Ru1 N2 C4 C5 -173.2(2) . . . . ?
C8 N2 C4 C3 -170.8(3) . . . . ?
Ru1 N2 C4 C3 12.9(3) . . . . ?
N1 C3 C4 N2 -27.4(4) . . . . ?
N1 C3 C4 C5 158.7(3) . . . . ?
N2 C4 C5 C6 -1.6(4) . . . . ?
C3 C4 C5 C6 171.9(3) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C8 2.2(5) . . . . ?
C4 N2 C8 C7 -2.1(4) . . . . ?
Ru1 N2 C8 C7 173.9(2) . . . . ?
C6 C7 C8 N2 -0.7(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_m-Cl3_reanal
_database_code_depnum_ccdc_archive 'CCDC 1861325'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H37 Cl3 F12 N6 O P2 Ru2'
_chemical_formula_moiety         'C30 H37 Cl3 F12 N6 O P2 Ru2'
_chemical_formula_weight         1096.09
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.479(11)
_cell_length_b                   26.90(2)
_cell_length_c                   13.186(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.459(12)
_cell_angle_gamma                90.0000
_cell_volume                     3892(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8838
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176.00
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.966

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            36618
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.872
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8813
_reflns_number_gt                7996
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1242
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8813
_refine_ls_number_parameters     629
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0589P)²+13.7618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.31
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.48821(3) 0.38684(2) 0.36635(3) 0.02091(10) Uani 1 1 d . . . . .
Ru2 Ru 0.31106(3) 0.34041(2) 0.41618(3) 0.02121(10) Uani 1 1 d . . . . .
Cl1 Cl 0.50742(9) 0.30713(4) 0.45653(9) 0.0270(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40619(9) 0.41983(4) 0.48462(8) 0.0233(2) Uani 1 1 d . . . . .
Cl3 Cl 0.28552(9) 0.36086(4) 0.22744(8) 0.0251(2) Uani 1 1 d . . . . .
P1 P 0.24541(11) 0.44811(5) 0.81737(10) 0.0315(3) Uani 1 1 d . . . . .
P2 P -0.15120(16) 0.30732(7) 0.93757(17) 0.0600(5) Uani 1 1 d . . . . .
F1 F 0.1303(3) 0.41317(13) 0.7400(3) 0.0577(9) Uani 1 1 d . . . . .
F2 F 0.3612(3) 0.48210(13) 0.8910(3) 0.0566(9) Uani 1 1 d . . . . .
F3 F 0.3031(3) 0.40474(12) 0.9098(2) 0.0474(8) Uani 1 1 d . . . . .
F4 F 0.1868(3) 0.49126(11) 0.7236(3) 0.0471(7) Uani 1 1 d . . . . .
F5 F 0.3115(3) 0.42700(12) 0.7477(3) 0.0516(8) Uani 1 1 d . . . . .
F6 F 0.1765(4) 0.46868(16) 0.8829(4) 0.0749(12) Uani 1 1 d . . . . .
F7 F -0.0753(6) 0.2590(2) 0.9490(6) 0.129(2) Uani 1 1 d . . . . .
F8 F -0.2281(4) 0.35581(15) 0.9265(4) 0.0747(12) Uani 1 1 d . . . . .
F9 F -0.0290(5) 0.3362(4) 0.9857(8) 0.196(5) Uani 1 1 d . . . . .
F10 F -0.2597(6) 0.27711(18) 0.9170(9) 0.180(4) Uani 1 1 d . . . . .
F11 F -0.1672(6) 0.3144(3) 0.8161(4) 0.119(2) Uani 1 1 d . . . . .
F12 F -0.1156(6) 0.3080(3) 1.0748(5) 0.155(3) Uani 1 1 d . . . . .
O1 O -0.0089(19) 0.4383(6) -0.0112(14) 0.294(9) Uani 1 1 d . . . . .
N1 N 0.4818(3) 0.45339(14) 0.2794(3) 0.0267(7) Uani 1 1 d . . . . .
N2 N 0.5594(3) 0.36306(15) 0.2625(3) 0.0282(8) Uani 1 1 d . . . . .
N3 N 0.6551(3) 0.41352(13) 0.4847(3) 0.0251(7) Uani 1 1 d . . . . .
N4 N 0.3246(3) 0.31532(13) 0.5740(3) 0.0263(7) Uani 1 1 d . . . . .
N5 N 0.1475(3) 0.36891(13) 0.3901(3) 0.0232(7) Uani 1 1 d . . . . .
N6 N 0.2219(3) 0.27386(13) 0.3647(3) 0.0277(7) Uani 1 1 d . . . . .
C1 C 0.3873(4) 0.49010(17) 0.2728(4) 0.0319(9) Uani 1 1 d . . . . .
H1 H 0.415(4) 0.5015(18) 0.352(4) 0.024(12) Uiso 1 1 d . . . . .
H2 H 0.311(4) 0.4718(17) 0.242(4) 0.020(11) Uiso 1 1 d . . . . .
C2 C 0.3656(5) 0.5335(2) 0.1914(5) 0.0407(11) Uani 1 1 d . . . . .
H3 H 0.443(5) 0.5526(19) 0.211(4) 0.033(13) Uiso 1 1 d . . . . .
H4 H 0.306(6) 0.558(2) 0.195(5) 0.056(18) Uiso 1 1 d . . . . .
H5 H 0.327(6) 0.522(2) 0.110(6) 0.052(17) Uiso 1 1 d . . . . .
C3 C 0.4543(4) 0.43689(19) 0.1603(4) 0.0314(9) Uani 1 1 d . . . . .
H6 H 0.470(5) 0.4645(19) 0.119(4) 0.034(13) Uiso 1 1 d . . . . .
H7 H 0.369(5) 0.4297(19) 0.121(4) 0.034(14) Uiso 1 1 d . . . . .
C4 C 0.6081(4) 0.47632(19) 0.3371(4) 0.0318(10) Uani 1 1 d . . . . .
H8 H 0.651(5) 0.4660(19) 0.285(5) 0.036(14) Uiso 1 1 d . . . . .
H9 H 0.605(5) 0.509(2) 0.344(5) 0.047(16) Uiso 1 1 d . . . . .
C5 C 0.5333(4) 0.3932(2) 0.1712(4) 0.0338(10) Uani 1 1 d . . . . .
C6 C 0.5790(5) 0.3832(3) 0.0962(5) 0.0505(15) Uani 1 1 d . . . . .
H10 H 0.564(5) 0.404(2) 0.041(5) 0.042(16) Uiso 1 1 d . . . . .
C7 C 0.6529(6) 0.3421(3) 0.1146(5) 0.0607(19) Uani 1 1 d . . . . .
H11 H 0.689(8) 0.339(3) 0.065(7) 0.10(3) Uiso 1 1 d . . . . .
C8 C 0.6786(5) 0.3117(3) 0.2074(5) 0.0535(16) Uani 1 1 d . . . . .
H12 H 0.725(5) 0.283(2) 0.218(5) 0.047(16) Uiso 1 1 d . . . . .
C9 C 0.6314(4) 0.3234(2) 0.2803(5) 0.0371(11) Uani 1 1 d . . . . .
H13 H 0.640(4) 0.3045(18) 0.333(4) 0.022(13) Uiso 1 1 d . . . . .
C10 C 0.6882(4) 0.45662(17) 0.4556(4) 0.0272(9) Uani 1 1 d . . . . .
C11 C 0.7968(4) 0.4805(2) 0.5317(5) 0.0371(11) Uani 1 1 d . . . . .
H14 H 0.812(5) 0.506(2) 0.509(4) 0.030(14) Uiso 1 1 d . . . . .
C12 C 0.8699(4) 0.4605(2) 0.6377(5) 0.0407(12) Uani 1 1 d . . . . .
H15 H 0.950(5) 0.477(2) 0.693(5) 0.038(14) Uiso 1 1 d . . . . .
C13 C 0.8343(4) 0.41629(19) 0.6686(4) 0.0361(11) Uani 1 1 d . . . . .
H16 H 0.871(6) 0.401(3) 0.739(6) 0.06(2) Uiso 1 1 d . . . . .
C14 C 0.7268(4) 0.39387(17) 0.5899(4) 0.0299(9) Uani 1 1 d . . . . .
H17 H 0.697(5) 0.363(2) 0.607(4) 0.034(14) Uiso 1 1 d . . . . .
C15 C 0.4315(5) 0.3358(2) 0.6799(4) 0.0341(10) Uani 1 1 d . . . . .
H18 H 0.502(5) 0.332(2) 0.673(5) 0.042(15) Uiso 1 1 d . . . . .
H19 H 0.416(5) 0.370(2) 0.680(4) 0.031(13) Uiso 1 1 d . . . . .
C16 C 0.4485(5) 0.3147(2) 0.7937(4) 0.0423(12) Uani 1 1 d . . . . .
H20 H 0.519863 0.330088 0.857729 0.051 Uiso 1 1 calc R U . . .
H21 H 0.375854 0.321702 0.801782 0.051 Uiso 1 1 calc R U . . .
H22 H 0.460729 0.278668 0.794954 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2047(4) 0.32711(19) 0.5736(4) 0.0324(10) Uani 1 1 d . . . . .
H24 H 0.223(6) 0.342(2) 0.651(6) 0.058(19) Uiso 1 1 d . . . . .
H23 H 0.167(7) 0.293(3) 0.573(6) 0.08(2) Uiso 1 1 d . . . . .
C18 C 0.3361(4) 0.25984(17) 0.5691(4) 0.0323(10) Uani 1 1 d . . . . .
H25 H 0.326(5) 0.2444(19) 0.634(4) 0.034(13) Uiso 1 1 d . . . . .
H26 H 0.416(4) 0.2543(17) 0.584(4) 0.021(11) Uiso 1 1 d . . . . .
C19 C 0.1192(4) 0.35884(16) 0.4752(4) 0.0275(9) Uani 1 1 d . . . . .
C20 C 0.0115(5) 0.37636(19) 0.4694(5) 0.0377(11) Uani 1 1 d . . . . .
H27 H -0.011(5) 0.369(2) 0.534(5) 0.044(15) Uiso 1 1 d . . . . .
C21 C -0.0682(5) 0.4042(2) 0.3740(5) 0.0452(13) Uani 1 1 d . . . . .
H28 H -0.143(6) 0.414(2) 0.370(6) 0.07(2) Uiso 1 1 d . . . . .
C22 C -0.0377(5) 0.4138(2) 0.2879(5) 0.0460(13) Uani 1 1 d . . . . .
H29 H -0.092(6) 0.434(2) 0.223(6) 0.056(18) Uiso 1 1 d . . . . .
C23 C 0.0704(4) 0.3960(2) 0.2983(4) 0.0372(11) Uani 1 1 d . . . . .
H30 H 0.092(4) 0.4012(17) 0.239(4) 0.024(12) Uiso 1 1 d . . . . .
C24 C 0.2448(4) 0.24184(16) 0.4517(4) 0.0317(9) Uani 1 1 d . . . . .
C25 C 0.1820(5) 0.19796(19) 0.4319(5) 0.0431(12) Uani 1 1 d . . . . .
H31 H 0.201(6) 0.173(2) 0.496(5) 0.053(17) Uiso 1 1 d . . . . .
C26 C 0.0922(5) 0.1870(2) 0.3211(5) 0.0457(13) Uani 1 1 d . . . . .
H32 H 0.052(5) 0.155(2) 0.303(5) 0.049(17) Uiso 1 1 d . . . . .
C27 C 0.0666(5) 0.2197(2) 0.2331(5) 0.0389(11) Uani 1 1 d . . . . .
H33 H 0.006(6) 0.214(2) 0.159(6) 0.055(18) Uiso 1 1 d . . . . .
C28 C 0.1336(4) 0.26348(18) 0.2573(4) 0.0330(10) Uani 1 1 d . . . . .
H34 H 0.122(4) 0.2876(16) 0.200(4) 0.016(10) Uiso 1 1 d . . . . .
C30 C 0.0910(7) 0.4899(3) 0.1448(6) 0.0689(19) Uani 1 1 d . . . . .
C29 C 0.0244(6) 0.4799(3) 0.0391(5) 0.066(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 2.047(4) . ?
Ru1 N2 2.057(4) . ?
Ru1 N1 2.107(4) . ?
Ru1 Cl2 2.4059(17) . ?
Ru1 Cl1 2.4079(19) . ?
Ru1 Cl3 2.414(2) . ?
Ru1 Ru2 2.8745(19) . ?
Ru2 N6 2.046(4) . ?
Ru2 N5 2.050(4) . ?
Ru2 N4 2.116(4) . ?
Ru2 Cl2 2.4015(19) . ?
Ru2 Cl3 2.417(2) . ?
Ru2 Cl1 2.418(2) . ?
P1 F6 1.581(4) . ?
P1 F2 1.590(3) . ?
P1 F3 1.590(3) . ?
P1 F4 1.597(3) . ?
P1 F5 1.603(3) . ?
P1 F1 1.610(3) . ?
P2 F10 1.489(5) . ?
P2 F11 1.529(5) . ?
P2 F9 1.552(7) . ?
P2 F7 1.573(5) . ?
P2 F8 1.584(4) . ?
P2 F12 1.645(6) . ?
O1 C29 1.266(17) . ?
N1 C3 1.506(6) . ?
N1 C1 1.508(6) . ?
N1 C4 1.517(6) . ?
N2 C9 1.341(6) . ?
N2 C5 1.357(6) . ?
N3 C10 1.347(6) . ?
N3 C14 1.350(6) . ?
N4 C15 1.503(6) . ?
N4 C18 1.504(6) . ?
N4 C17 1.527(6) . ?
N5 C23 1.346(6) . ?
N5 C19 1.354(5) . ?
N6 C28 1.345(6) . ?
N6 C24 1.352(6) . ?
C1 C2 1.520(7) . ?
C1 H1 0.98(5) . ?
C1 H2 0.97(5) . ?
C2 H3 1.02(5) . ?
C2 H4 1.02(7) . ?
C2 H5 0.99(6) . ?
C3 C5 1.496(7) . ?
C3 H6 0.99(5) . ?
C3 H7 0.96(5) . ?
C4 C10 1.495(6) . ?
C4 H8 1.08(5) . ?
C4 H9 0.90(6) . ?
C5 C6 1.384(7) . ?
C6 C7 1.386(9) . ?
C6 H10 0.86(6) . ?
C7 C8 1.376(10) . ?
C7 H11 0.95(9) . ?
C8 C9 1.382(7) . ?
C8 H12 0.93(6) . ?
C9 H13 0.82(5) . ?
C10 C11 1.400(6) . ?
C11 C12 1.364(8) . ?
C11 H14 0.81(5) . ?
C12 C13 1.398(8) . ?
C12 H15 1.01(5) . ?
C13 C14 1.383(6) . ?
C13 H16 0.91(7) . ?
C14 H17 0.99(5) . ?
C15 C16 1.522(7) . ?
C15 H18 0.93(6) . ?
C15 H19 0.93(5) . ?
C16 H20 0.9800 . ?
C16 H21 0.9800 . ?
C16 H22 0.9800 . ?
C17 C19 1.494(6) . ?
C17 H24 1.02(7) . ?
C17 H23 1.02(8) . ?
C18 C24 1.499(7) . ?
C18 H25 1.01(5) . ?
C18 H26 0.94(5) . ?
C19 C20 1.392(6) . ?
C20 C21 1.392(7) . ?
C20 H27 1.04(6) . ?
C21 C22 1.383(7) . ?
C21 H28 0.95(7) . ?
C22 C23 1.376(7) . ?
C22 H29 0.96(6) . ?
C23 H30 0.96(5) . ?
C24 C25 1.371(7) . ?
C25 C26 1.384(8) . ?
C25 H31 1.02(6) . ?
C26 C27 1.367(8) . ?
C26 H32 0.97(6) . ?
C27 C28 1.391(7) . ?
C27 H33 0.92(6) . ?
C28 H34 0.96(4) . ?
C30 C29 1.266(10) . ?
C29 C29 1.414(15) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N2 90.66(15) . . ?
N3 Ru1 N1 82.99(15) . . ?
N2 Ru1 N1 79.54(16) . . ?
N3 Ru1 Cl2 88.22(12) . . ?
N2 Ru1 Cl2 176.46(11) . . ?
N1 Ru1 Cl2 96.99(11) . . ?
N3 Ru1 Cl1 96.32(11) . . ?
N2 Ru1 Cl1 94.52(12) . . ?
N1 Ru1 Cl1 174.00(10) . . ?
Cl2 Ru1 Cl1 88.93(6) . . ?
N3 Ru1 Cl3 176.03(10) . . ?
N2 Ru1 Cl3 91.92(12) . . ?
N1 Ru1 Cl3 94.51(11) . . ?
Cl2 Ru1 Cl3 89.03(8) . . ?
Cl1 Ru1 Cl3 86.48(5) . . ?
N3 Ru1 Ru2 126.30(12) . . ?
N2 Ru1 Ru2 129.79(11) . . ?
N1 Ru1 Ru2 131.27(10) . . ?
Cl2 Ru1 Ru2 53.21(5) . . ?
Cl1 Ru1 Ru2 53.60(4) . . ?
Cl3 Ru1 Ru2 53.53(7) . . ?
N6 Ru2 N5 86.04(15) . . ?
N6 Ru2 N4 79.82(15) . . ?
N5 Ru2 N4 83.74(14) . . ?
N6 Ru2 Cl2 175.32(10) . . ?
N5 Ru2 Cl2 90.27(11) . . ?
N4 Ru2 Cl2 96.93(11) . . ?
N6 Ru2 Cl3 94.21(11) . . ?
N5 Ru2 Cl3 96.31(10) . . ?
N4 Ru2 Cl3 174.02(10) . . ?
Cl2 Ru2 Cl3 89.06(5) . . ?
N6 Ru2 Cl1 94.76(11) . . ?
N5 Ru2 Cl1 177.33(10) . . ?
N4 Ru2 Cl1 93.88(10) . . ?
Cl2 Ru2 Cl1 88.80(6) . . ?
Cl3 Ru2 Cl1 86.18(4) . . ?
N6 Ru2 Ru1 131.33(10) . . ?
N5 Ru2 Ru1 127.72(11) . . ?
N4 Ru2 Ru1 130.80(10) . . ?
Cl2 Ru2 Ru1 53.35(4) . . ?
Cl3 Ru2 Ru1 53.43(3) . . ?
Cl1 Ru2 Ru1 53.28(6) . . ?
Ru1 Cl1 Ru2 73.12(4) . . ?
Ru2 Cl2 Ru1 73.44(5) . . ?
Ru1 Cl3 Ru2 73.04(5) . . ?
F6 P1 F2 92.1(2) . . ?
F6 P1 F3 90.2(2) . . ?
F2 P1 F3 90.35(18) . . ?
F6 P1 F4 90.1(2) . . ?
F2 P1 F4 90.14(19) . . ?
F3 P1 F4 179.4(2) . . ?
F6 P1 F5 178.4(2) . . ?
F2 P1 F5 89.3(2) . . ?
F3 P1 F5 90.63(19) . . ?
F4 P1 F5 89.11(18) . . ?
F6 P1 F1 89.9(2) . . ?
F2 P1 F1 178.0(2) . . ?
F3 P1 F1 89.95(18) . . ?
F4 P1 F1 89.56(18) . . ?
F5 P1 F1 88.7(2) . . ?
F10 P2 F11 103.0(5) . . ?
F10 P2 F9 168.0(6) . . ?
F11 P2 F9 88.8(5) . . ?
F10 P2 F7 91.2(3) . . ?
F11 P2 F7 88.6(3) . . ?
F9 P2 F7 86.8(4) . . ?
F10 P2 F8 88.5(3) . . ?
F11 P2 F8 91.7(3) . . ?
F9 P2 F8 93.4(4) . . ?
F7 P2 F8 179.6(3) . . ?
F10 P2 F12 87.2(5) . . ?
F11 P2 F12 169.5(5) . . ?
F9 P2 F12 81.2(5) . . ?
F7 P2 F12 93.9(3) . . ?
F8 P2 F12 85.8(3) . . ?
C3 N1 C1 110.4(3) . . ?
C3 N1 C4 108.0(3) . . ?
C1 N1 C4 111.1(4) . . ?
C3 N1 Ru1 104.3(3) . . ?
C1 N1 Ru1 114.5(3) . . ?
C4 N1 Ru1 108.2(3) . . ?
C9 N2 C5 119.2(4) . . ?
C9 N2 Ru1 126.6(3) . . ?
C5 N2 Ru1 114.0(3) . . ?
C10 N3 C14 119.1(4) . . ?
C10 N3 Ru1 115.1(3) . . ?
C14 N3 Ru1 125.6(3) . . ?
C15 N4 C18 110.1(4) . . ?
C15 N4 C17 111.2(4) . . ?
C18 N4 C17 108.6(3) . . ?
C15 N4 Ru2 114.6(3) . . ?
C18 N4 Ru2 103.8(3) . . ?
C17 N4 Ru2 108.1(3) . . ?
C23 N5 C19 119.8(4) . . ?
C23 N5 Ru2 125.5(3) . . ?
C19 N5 Ru2 114.7(3) . . ?
C28 N6 C24 119.8(4) . . ?
C28 N6 Ru2 125.0(3) . . ?
C24 N6 Ru2 114.5(3) . . ?
N1 C1 C2 114.5(4) . . ?
N1 C1 H1 106(3) . . ?
C2 C1 H1 112(3) . . ?
N1 C1 H2 106(3) . . ?
C2 C1 H2 106(3) . . ?
H1 C1 H2 113(4) . . ?
C1 C2 H3 112(3) . . ?
C1 C2 H4 111(4) . . ?
H3 C2 H4 107(5) . . ?
C1 C2 H5 110(4) . . ?
H3 C2 H5 111(5) . . ?
H4 C2 H5 106(5) . . ?
C5 C3 N1 108.6(4) . . ?
C5 C3 H6 110(3) . . ?
N1 C3 H6 110(3) . . ?
C5 C3 H7 114(3) . . ?
N1 C3 H7 105(3) . . ?
H6 C3 H7 109(4) . . ?
C10 C4 N1 113.4(4) . . ?
C10 C4 H8 106(3) . . ?
N1 C4 H8 107(3) . . ?
C10 C4 H9 107(4) . . ?
N1 C4 H9 111(4) . . ?
H8 C4 H9 112(5) . . ?
N2 C5 C6 120.8(5) . . ?
N2 C5 C3 115.1(4) . . ?
C6 C5 C3 124.2(5) . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 H10 118(4) . . ?
C7 C6 H10 122(4) . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H11 125(5) . . ?
C6 C7 H11 116(5) . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H12 119(4) . . ?
C9 C8 H12 122(4) . . ?
N2 C9 C8 122.1(6) . . ?
N2 C9 H13 117(3) . . ?
C8 C9 H13 121(3) . . ?
N3 C10 C11 121.0(4) . . ?
N3 C10 C4 117.4(4) . . ?
C11 C10 C4 121.5(4) . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H14 124(4) . . ?
C10 C11 H14 116(4) . . ?
C11 C12 C13 118.9(5) . . ?
C11 C12 H15 122(3) . . ?
C13 C12 H15 120(3) . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H16 114(4) . . ?
C12 C13 H16 127(4) . . ?
N3 C14 C13 122.1(5) . . ?
N3 C14 H17 116(3) . . ?
C13 C14 H17 122(3) . . ?
N4 C15 C16 115.1(4) . . ?
N4 C15 H18 109(4) . . ?
C16 C15 H18 111(4) . . ?
N4 C15 H19 105(3) . . ?
C16 C15 H19 107(3) . . ?
H18 C15 H19 109(5) . . ?
C15 C16 H20 109.5 . . ?
C15 C16 H21 109.5 . . ?
H20 C16 H21 109.5 . . ?
C15 C16 H22 109.5 . . ?
H20 C16 H22 109.5 . . ?
H21 C16 H22 109.5 . . ?
C19 C17 N4 114.5(4) . . ?
C19 C17 H24 112(4) . . ?
N4 C17 H24 109(4) . . ?
C19 C17 H23 112(4) . . ?
N4 C17 H23 105(4) . . ?
H24 C17 H23 104(5) . . ?
C24 C18 N4 108.9(4) . . ?
C24 C18 H25 114(3) . . ?
N4 C18 H25 109(3) . . ?
C24 C18 H26 112(3) . . ?
N4 C18 H26 105(3) . . ?
H25 C18 H26 108(4) . . ?
N5 C19 C20 120.8(4) . . ?
N5 C19 C17 118.3(4) . . ?
C20 C19 C17 120.8(4) . . ?
C19 C20 C21 119.2(5) . . ?
C19 C20 H27 121(3) . . ?
C21 C20 H27 119(3) . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H28 124(4) . . ?
C20 C21 H28 117(4) . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H29 122(4) . . ?
C21 C22 H29 119(4) . . ?
N5 C23 C22 121.6(5) . . ?
N5 C23 H30 117(3) . . ?
C22 C23 H30 121(3) . . ?
N6 C24 C25 121.1(5) . . ?
N6 C24 C18 114.8(4) . . ?
C25 C24 C18 124.0(5) . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 H31 122(4) . . ?
C26 C25 H31 119(4) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H32 118(4) . . ?
C25 C26 H32 121(4) . . ?
C26 C27 C28 118.6(5) . . ?
C26 C27 H33 122(4) . . ?
C28 C27 H33 120(4) . . ?
N6 C28 C27 121.2(5) . . ?
N6 C28 H34 116(3) . . ?
C27 C28 H34 123(3) . . ?
O1 C29 C30 130.1(11) . . ?
O1 C29 C29 111.9(11) . 3_565 ?
C30 C29 C29 118.0(11) . 3_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 -51.5(5) . . . . ?
C4 N1 C1 C2 68.3(5) . . . . ?
Ru1 N1 C1 C2 -168.9(3) . . . . ?
C1 N1 C3 C5 -168.3(4) . . . . ?
C4 N1 C3 C5 70.0(5) . . . . ?
Ru1 N1 C3 C5 -44.9(4) . . . . ?
C3 N1 C4 C10 -130.8(4) . . . . ?
C1 N1 C4 C10 108.0(4) . . . . ?
Ru1 N1 C4 C10 -18.4(5) . . . . ?
C9 N2 C5 C6 0.7(7) . . . . ?
Ru1 N2 C5 C6 177.4(4) . . . . ?
C9 N2 C5 C3 -178.9(4) . . . . ?
Ru1 N2 C5 C3 -2.2(5) . . . . ?
N1 C3 C5 N2 32.6(5) . . . . ?
N1 C3 C5 C6 -146.9(5) . . . . ?
N2 C5 C6 C7 -0.4(8) . . . . ?
C3 C5 C6 C7 179.2(5) . . . . ?
C5 C6 C7 C8 0.4(10) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
C5 N2 C9 C8 -1.1(7) . . . . ?
Ru1 N2 C9 C8 -177.3(4) . . . . ?
C7 C8 C9 N2 1.1(9) . . . . ?
C14 N3 C10 C11 1.5(6) . . . . ?
Ru1 N3 C10 C11 176.2(3) . . . . ?
C14 N3 C10 C4 178.3(4) . . . . ?
Ru1 N3 C10 C4 -7.0(5) . . . . ?
N1 C4 C10 N3 17.6(6) . . . . ?
N1 C4 C10 C11 -165.7(4) . . . . ?
N3 C10 C11 C12 -0.9(7) . . . . ?
C4 C10 C11 C12 -177.6(5) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C10 N3 C14 C13 -0.8(6) . . . . ?
Ru1 N3 C14 C13 -174.9(3) . . . . ?
C12 C13 C14 N3 -0.4(7) . . . . ?
C18 N4 C15 C16 -58.4(5) . . . . ?
C17 N4 C15 C16 62.0(5) . . . . ?
Ru2 N4 C15 C16 -175.0(3) . . . . ?
C15 N4 C17 C19 118.0(4) . . . . ?
C18 N4 C17 C19 -120.7(4) . . . . ?
Ru2 N4 C17 C19 -8.6(5) . . . . ?
C15 N4 C18 C24 -167.7(4) . . . . ?
C17 N4 C18 C24 70.4(4) . . . . ?
Ru2 N4 C18 C24 -44.6(4) . . . . ?
C23 N5 C19 C20 -0.3(7) . . . . ?
Ru2 N5 C19 C20 179.3(4) . . . . ?
C23 N5 C19 C17 177.8(4) . . . . ?
Ru2 N5 C19 C17 -2.6(5) . . . . ?
N4 C17 C19 N5 7.8(6) . . . . ?
N4 C17 C19 C20 -174.0(4) . . . . ?
N5 C19 C20 C21 0.6(8) . . . . ?
C17 C19 C20 C21 -177.5(5) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C20 C21 C22 C23 -0.3(10) . . . . ?
C19 N5 C23 C22 -0.3(8) . . . . ?
Ru2 N5 C23 C22 -179.8(4) . . . . ?
C21 C22 C23 N5 0.6(9) . . . . ?
C28 N6 C24 C25 2.1(6) . . . . ?
Ru2 N6 C24 C25 173.1(4) . . . . ?
C28 N6 C24 C18 -174.1(4) . . . . ?
Ru2 N6 C24 C18 -3.1(5) . . . . ?
N4 C18 C24 N6 33.3(5) . . . . ?
N4 C18 C24 C25 -142.7(5) . . . . ?
N6 C24 C25 C26 -1.3(7) . . . . ?
C18 C24 C25 C26 174.5(5) . . . . ?
C24 C25 C26 C27 -0.2(8) . . . . ?
C25 C26 C27 C28 0.9(8) . . . . ?
C24 N6 C28 C27 -1.4(6) . . . . ?
Ru2 N6 C28 C27 -171.4(3) . . . . ?
C26 C27 C28 N6 -0.1(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Ru2BrOMe2ebpma2
_database_code_depnum_ccdc_archive 'CCDC 1861326'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H42 Br F12 N6 O3 P2 Ru2'
_chemical_formula_moiety         'C30 H42 Br F12 N6 O3 P2 Ru2'
_chemical_formula_weight         1106.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
_space_group_IT_number           60
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,+Y,1/2-Z
5 -X,-Y,-Z
6 -1/2+X,-1/2+Y,-1/2-Z
7 -1/2-X,-1/2+Y,+Z
8 +X,-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.8500(7)
_cell_length_b                   18.1669(8)
_cell_length_c                   16.6491(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3886.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10480
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2196.00
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.942

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            28530
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4433
_reflns_number_gt                4398
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA
_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1089
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4433
_refine_ls_number_parameters     254
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0454P)²+19.5879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.53
_refine_diff_density_min         -1.71
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.60337(2) 0.01960(2) 0.73436(2) 0.01470(10) Uani 1 1 d . . . . .
Br1 Br 0.500000 -0.09888(3) 0.750000 0.01824(12) Uani 1 2 d S T P . .
P1 P 0.49223(10) -0.25540(7) 0.53112(11) 0.0460(4) Uani 1 1 d . . . . .
F1 F 0.3913(3) -0.28075(18) 0.5793(2) 0.0512(8) Uani 1 1 d . . . . .
F2 F 0.5907(4) -0.2289(3) 0.4782(4) 0.129(3) Uani 1 1 d . . . . .
F3 F 0.5582(4) -0.2462(2) 0.6096(4) 0.109(2) Uani 1 1 d . . . . .
F4 F 0.4299(4) -0.2646(3) 0.4502(2) 0.0832(15) Uani 1 1 d . . . . .
F5 F 0.4576(3) -0.17211(17) 0.5392(3) 0.0615(10) Uani 1 1 d . . . . .
F6 F 0.5280(3) -0.3391(2) 0.5244(4) 0.0975(19) Uani 1 1 d . . . . .
O1 O 0.4799(2) 0.06426(14) 0.67120(14) 0.0189(5) Uani 1 1 d . . . . .
O2 O 0.500000 -0.3063(5) 0.750000 0.086(2) Uani 1 2 d S T P . .
N1 N 0.6976(3) 0.11364(18) 0.71793(19) 0.0231(7) Uani 1 1 d . . . . .
N2 N 0.6862(2) -0.01717(16) 0.63606(18) 0.0166(6) Uani 1 1 d . . . . .
N3 N 0.7305(2) -0.01625(18) 0.79993(18) 0.0208(6) Uani 1 1 d . . . . .
C1 C 0.6372(4) 0.1845(2) 0.7293(3) 0.0315(10) Uani 1 1 d . . . . .
H1A H 0.608298 0.185558 0.784418 0.038 Uiso 1 1 calc R U . . .
H1B H 0.577981 0.185176 0.691265 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7033(5) 0.2540(2) 0.7162(3) 0.0422(12) Uani 1 1 d . . . . .
H2A H 0.660036 0.297785 0.724323 0.051 Uiso 1 1 calc R U . . .
H2B H 0.761162 0.254433 0.754484 0.051 Uiso 1 1 calc R U . . .
H2C H 0.730822 0.254050 0.661259 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7380(3) 0.1107(2) 0.6335(2) 0.0242(8) Uani 1 1 d . . . . .
H3A H 0.688208 0.135852 0.597317 0.029 Uiso 1 1 calc R U . . .
H3B H 0.805124 0.137360 0.630544 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7838(4) 0.1095(3) 0.7784(3) 0.0347(10) Uani 1 1 d . . . . .
H4A H 0.846402 0.133912 0.756254 0.042 Uiso 1 1 calc R U . . .
H4B H 0.762792 0.136540 0.827420 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7534(3) 0.0332(2) 0.6055(2) 0.0185(7) Uani 1 1 d . . . . .
C6 C 0.8271(3) 0.0144(2) 0.5479(2) 0.0223(8) Uani 1 1 d . . . . .
H6 H 0.874788 0.050117 0.528508 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8302(3) -0.0575(2) 0.5191(2) 0.0215(7) Uani 1 1 d . . . . .
H7 H 0.880356 -0.071623 0.480171 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7589(3) -0.1082(2) 0.5481(2) 0.0199(7) Uani 1 1 d . . . . .
H8 H 0.758109 -0.157194 0.528076 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6887(3) -0.0866(2) 0.6069(2) 0.0182(7) Uani 1 1 d . . . . .
H9 H 0.640800 -0.121709 0.627321 0.022 Uiso 1 1 calc R U . . .
C10 C 0.8107(3) 0.0319(2) 0.8006(2) 0.0271(8) Uani 1 1 d . . . . .
C11 C 0.9093(3) 0.0116(3) 0.8273(3) 0.0359(11) Uani 1 1 d . . . . .
H11 H 0.965181 0.045792 0.825624 0.043 Uiso 1 1 calc R U . . .
C12 C 0.9252(4) -0.0588(3) 0.8561(3) 0.0385(11) Uani 1 1 d . . . . .
H12 H 0.992429 -0.073826 0.873337 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8423(4) -0.1072(3) 0.8598(3) 0.0331(10) Uani 1 1 d . . . . .
H13 H 0.850852 -0.154987 0.881966 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7460(3) -0.0845(2) 0.8303(2) 0.0249(8) Uani 1 1 d . . . . .
H14 H 0.689316 -0.118114 0.831473 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4596(3) 0.0380(2) 0.5918(2) 0.0234(8) Uani 1 1 d . . . . .
H15A H 0.504509 0.063939 0.553527 0.028 Uiso 1 1 calc R U . . .
H15B H 0.473978 -0.014944 0.589237 0.028 Uiso 1 1 calc R U . . .
H15C H 0.386544 0.046959 0.578153 0.028 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.064(3) . ?
Ru1 O1 2.068(2) 4_656 ?
Ru1 O1 2.069(3) . ?
Ru1 N3 2.070(3) . ?
Ru1 N1 2.112(3) . ?
Ru1 Br1 2.5427(5) . ?
Ru1 Ru1 2.7072(6) 4_656 ?
P1 F3 1.567(4) . ?
P1 F4 1.575(4) . ?
P1 F5 1.583(3) . ?
P1 F6 1.592(4) . ?
P1 F1 1.593(4) . ?
P1 F2 1.616(5) . ?
O1 C15 1.430(4) . ?
N1 C4 1.499(6) . ?
N1 C3 1.500(5) . ?
N1 C1 1.516(5) . ?
N2 C9 1.351(4) . ?
N2 C5 1.356(5) . ?
N3 C10 1.351(5) . ?
N3 C14 1.354(5) . ?
C1 C2 1.537(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C5 1.497(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C10 1.497(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.390(5) . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.393(6) . ?
C11 C12 1.381(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 O1 175.65(11) . 4_656 ?
N2 Ru1 O1 96.87(11) . . ?
O1 Ru1 O1 80.54(11) 4_656 . ?
N2 Ru1 N3 84.78(12) . . ?
O1 Ru1 N3 97.53(11) 4_656 . ?
O1 Ru1 N3 175.24(11) . . ?
N2 Ru1 N1 82.14(12) . . ?
O1 Ru1 N1 94.47(11) 4_656 . ?
O1 Ru1 N1 93.26(12) . . ?
N3 Ru1 N1 82.53(13) . . ?
N2 Ru1 Br1 94.40(8) . . ?
O1 Ru1 Br1 89.07(7) 4_656 . ?
O1 Ru1 Br1 89.05(7) . . ?
N3 Ru1 Br1 95.28(9) . . ?
N1 Ru1 Br1 176.04(9) . . ?
N2 Ru1 Ru1 131.22(8) . 4_656 ?
O1 Ru1 Ru1 49.14(7) 4_656 4_656 ?
O1 Ru1 Ru1 49.11(7) . 4_656 ?
N3 Ru1 Ru1 132.30(9) . 4_656 ?
N1 Ru1 Ru1 126.00(10) . 4_656 ?
Br1 Ru1 Ru1 57.836(9) . 4_656 ?
Ru1 Br1 Ru1 64.328(18) . 4_656 ?
F3 P1 F4 177.7(3) . . ?
F3 P1 F5 88.8(2) . . ?
F4 P1 F5 91.8(3) . . ?
F3 P1 F6 90.2(3) . . ?
F4 P1 F6 89.2(3) . . ?
F5 P1 F6 179.0(3) . . ?
F3 P1 F1 93.0(3) . . ?
F4 P1 F1 89.2(2) . . ?
F5 P1 F1 90.3(2) . . ?
F6 P1 F1 89.7(2) . . ?
F3 P1 F2 89.9(4) . . ?
F4 P1 F2 87.9(3) . . ?
F5 P1 F2 88.9(3) . . ?
F6 P1 F2 91.2(3) . . ?
F1 P1 F2 177.0(3) . . ?
C15 O1 Ru1 118.6(2) . 4_656 ?
C15 O1 Ru1 118.6(2) . . ?
Ru1 O1 Ru1 81.76(9) 4_656 . ?
C4 N1 C3 111.9(3) . . ?
C4 N1 C1 109.7(3) . . ?
C3 N1 C1 108.9(3) . . ?
C4 N1 Ru1 107.2(2) . . ?
C3 N1 Ru1 106.9(2) . . ?
C1 N1 Ru1 112.2(3) . . ?
C9 N2 C5 118.6(3) . . ?
C9 N2 Ru1 126.8(2) . . ?
C5 N2 Ru1 114.1(2) . . ?
C10 N3 C14 118.6(4) . . ?
C10 N3 Ru1 113.7(3) . . ?
C14 N3 Ru1 126.9(3) . . ?
N1 C1 C2 113.4(4) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C3 N1 111.8(3) . . ?
C5 C3 H3A 109.3 . . ?
N1 C3 H3A 109.3 . . ?
C5 C3 H3B 109.3 . . ?
N1 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C10 C4 N1 112.6(3) . . ?
C10 C4 H4A 109.1 . . ?
N1 C4 H4A 109.1 . . ?
C10 C4 H4B 109.1 . . ?
N1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 C6 121.8(3) . . ?
N2 C5 C3 115.7(3) . . ?
C6 C5 C3 122.4(3) . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N2 C9 C8 122.2(3) . . ?
N2 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
N3 C10 C11 121.6(4) . . ?
N3 C10 C4 115.6(4) . . ?
C11 C10 C4 122.6(4) . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N3 C14 C13 122.1(4) . . ?
N3 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C4 N1 C1 C2 62.1(5) . . . . ?
C3 N1 C1 C2 -60.7(5) . . . . ?
Ru1 N1 C1 C2 -178.9(3) . . . . ?
C4 N1 C3 C5 85.1(4) . . . . ?
C1 N1 C3 C5 -153.4(3) . . . . ?
Ru1 N1 C3 C5 -32.0(4) . . . . ?
C3 N1 C4 C10 -88.4(4) . . . . ?
C1 N1 C4 C10 150.6(4) . . . . ?
Ru1 N1 C4 C10 28.6(4) . . . . ?
C9 N2 C5 C6 -2.9(5) . . . . ?
Ru1 N2 C5 C6 169.5(3) . . . . ?
C9 N2 C5 C3 173.1(3) . . . . ?
Ru1 N2 C5 C3 -14.5(4) . . . . ?
N1 C3 C5 N2 32.1(5) . . . . ?
N1 C3 C5 C6 -151.9(4) . . . . ?
N2 C5 C6 C7 1.9(6) . . . . ?
C3 C5 C6 C7 -173.8(4) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C6 C7 C8 C9 -2.0(5) . . . . ?
C5 N2 C9 C8 1.4(5) . . . . ?
Ru1 N2 C9 C8 -169.9(3) . . . . ?
C7 C8 C9 N2 1.1(5) . . . . ?
C14 N3 C10 C11 3.8(6) . . . . ?
Ru1 N3 C10 C11 -166.7(3) . . . . ?
C14 N3 C10 C4 -170.7(3) . . . . ?
Ru1 N3 C10 C4 18.8(4) . . . . ?
N1 C4 C10 N3 -32.6(5) . . . . ?
N1 C4 C10 C11 153.0(4) . . . . ?
N3 C10 C11 C12 -2.1(6) . . . . ?
C4 C10 C11 C12 172.0(4) . . . . ?
C10 C11 C12 C13 -1.5(6) . . . . ?
C11 C12 C13 C14 3.2(6) . . . . ?
C10 N3 C14 C13 -2.0(5) . . . . ?
Ru1 N3 C14 C13 167.2(3) . . . . ?
C12 C13 C14 N3 -1.5(6) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


