# 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. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 1448032'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 Cl4 F12 N8 O2 P2 Ru2'
_chemical_formula_weight         1328.66

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.2899(5)
_cell_length_b                   16.2558(6)
_cell_length_c                   13.4995(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6440(10)
_cell_angle_gamma                90.00
_cell_volume                     2451.31(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      3.0063
_cell_measurement_theta_max      28.3436

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23055
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         28.35
_reflns_number_total             6098
_reflns_number_gt                4995
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.27B (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0283P)²+3.1792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6098
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.694685(17) 0.165214(12) 0.864344(15) 0.01852(6) Uani 1 1 d . . .
Cl1 Cl 0.67384(5) 0.02266(4) 0.79849(5) 0.02541(13) Uani 1 1 d . . .
C1 C 0.5122(2) 0.12505(16) 0.9604(2) 0.0256(5) Uani 1 1 d . . .
H1 H 0.4548 0.1450 0.8949 0.031 Uiso 1 1 calc R . .
C2 C 0.4763(2) 0.09917(17) 1.0391(2) 0.0292(6) Uani 1 1 d . . .
H2 H 0.3962 0.1019 1.0270 0.035 Uiso 1 1 calc R . .
C3 C 0.5610(2) 0.06907(17) 1.1362(2) 0.0291(6) Uani 1 1 d . . .
H3 H 0.5386 0.0512 1.1905 0.035 Uiso 1 1 calc R . .
C4 C 0.6796(2) 0.06577(17) 1.1518(2) 0.0277(6) Uani 1 1 d . . .
H4 H 0.7378 0.0453 1.2166 0.033 Uiso 1 1 calc R . .
C5 C 0.7108(2) 0.09319(15) 1.0701(2) 0.0212(5) Uani 1 1 d . . .
C6 C 0.8342(2) 0.09317(15) 1.07910(19) 0.0211(5) Uani 1 1 d . . .
C7 C 0.9298(2) 0.06022(17) 1.1662(2) 0.0276(6) Uani 1 1 d . . .
H7 H 0.9190 0.0385 1.2252 0.033 Uiso 1 1 calc R . .
C8 C 1.0420(2) 0.05956(17) 1.1656(2) 0.0297(6) Uani 1 1 d . . .
H8 H 1.1073 0.0378 1.2241 0.036 Uiso 1 1 calc R . .
C9 C 1.0555(2) 0.09143(16) 1.0774(2) 0.0262(5) Uani 1 1 d . . .
H9 H 1.1298 0.0905 1.0747 0.031 Uiso 1 1 calc R . .
C10 C 0.9578(2) 0.12482(16) 0.9931(2) 0.0228(5) Uani 1 1 d . . .
H10 H 0.9678 0.1474 0.9341 0.027 Uiso 1 1 calc R . .
C11 C 0.7637(3) 0.31507(17) 1.0196(2) 0.0328(6) Uani 1 1 d . . .
H11 H 0.8389 0.2915 1.0565 0.039 Uiso 1 1 calc R . .
C12 C 0.7359(3) 0.38856(19) 1.0563(2) 0.0413(8) Uani 1 1 d . . .
H12 H 0.7924 0.4135 1.1184 0.050 Uiso 1 1 calc R . .
C13 C 0.6252(3) 0.42507(19) 1.0015(2) 0.0424(8) Uani 1 1 d . . .
H13 H 0.6079 0.4744 1.0266 0.051 Uiso 1 1 calc R . .
C14 C 0.5404(3) 0.38823(18) 0.9095(2) 0.0350(7) Uani 1 1 d . . .
H14 H 0.4659 0.4128 0.8725 0.042 Uiso 1 1 calc R . .
C15 C 0.5667(2) 0.31397(16) 0.8722(2) 0.0251(5) Uani 1 1 d . . .
C16 C 0.4831(2) 0.27131(16) 0.7749(2) 0.0237(5) Uani 1 1 d . . .
C17 C 0.3673(2) 0.29675(17) 0.7075(2) 0.0285(6) Uani 1 1 d . . .
H17 H 0.3364 0.3446 0.7236 0.034 Uiso 1 1 calc R . .
C18 C 0.2989(2) 0.25105(19) 0.6177(2) 0.0330(6) Uani 1 1 d . . .
H18 H 0.2214 0.2676 0.5729 0.040 Uiso 1 1 calc R . .
C19 C 0.3453(3) 0.18065(19) 0.5939(2) 0.0360(7) Uani 1 1 d . . .
H19 H 0.3004 0.1499 0.5322 0.043 Uiso 1 1 calc R . .
C20 C 0.4589(2) 0.15632(18) 0.6628(2) 0.0315(6) Uani 1 1 d . . .
H20 H 0.4902 0.1084 0.6474 0.038 Uiso 1 1 calc R . .
C21 C 0.6795(2) 0.27714(15) 0.9283(2) 0.0232(5) Uani 1 1 d . . .
N1 N 0.62704(18) 0.12252(12) 0.97483(16) 0.0204(4) Uani 1 1 d . . .
N2 N 0.84875(17) 0.12592(12) 0.99307(16) 0.0186(4) Uani 1 1 d . . .
N3 N 0.52588(18) 0.20022(14) 0.75192(16) 0.0229(4) Uani 1 1 d . . .
N4 N 0.76565(19) 0.21561(13) 0.79393(17) 0.0241(5) Uani 1 1 d . . .
O1 O 0.81306(19) 0.25686(13) 0.75547(17) 0.0395(5) Uani 1 1 d . . .
F1 F 0.00890(17) 0.12734(13) 0.75503(16) 0.0499(5) Uani 1 1 d . . .
F2 F 0.07815(18) 0.24023(13) 0.85914(16) 0.0504(5) Uani 1 1 d . . .
F3 F 0.25685(17) 0.22536(14) 0.85294(17) 0.0565(6) Uani 1 1 d . . .
F4 F 0.1895(2) 0.11202(14) 0.74903(18) 0.0647(6) Uani 1 1 d . . .
F5 F 0.17724(16) 0.12023(12) 0.91011(14) 0.0455(5) Uani 1 1 d . . .
F6 F 0.08829(19) 0.23111(13) 0.69551(16) 0.0536(5) Uani 1 1 d . . .
P1 P 0.13302(7) 0.17654(5) 0.80230(6) 0.03312(17) Uani 1 1 d . . .
Cl2 Cl 0.0464(10) -0.0521(6) 0.5315(7) 0.284(5) Uani 0.50 1 d P . .
Cl3 Cl 0.0173(4) 0.0973(3) 0.4448(2) 0.1238(16) Uani 0.50 1 d P . .
C01 C 0.0734(12) 0.0401(6) 0.5287(11) 0.094(4) Uani 0.50 1 d P . .


_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 N4 1.740(2) . ?
Ru1 C21 2.056(3) . ?
Ru1 N2 2.0661(19) . ?
Ru1 N3 2.075(2) . ?
Ru1 N1 2.105(2) . ?
Ru1 Cl1 2.4569(6) . ?
C1 N1 1.343(3) . ?
C1 C2 1.374(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.355(3) . ?
C5 C6 1.469(3) . ?
C6 N2 1.355(3) . ?
C6 C7 1.378(3) . ?
C7 C8 1.382(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.341(3) . ?
C10 H10 0.9300 . ?
C11 C21 1.381(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(4) . ?
C14 H14 0.9300 . ?
C15 C21 1.406(4) . ?
C15 C16 1.461(4) . ?
C16 N3 1.358(3) . ?
C16 C17 1.395(4) . ?
C17 C18 1.371(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(4) . ?
C19 H19 0.9300 . ?
C20 N3 1.345(3) . ?
C20 H20 0.9300 . ?
N4 O1 1.145(3) . ?
F1 P1 1.601(2) . ?
F2 P1 1.596(2) . ?
F3 P1 1.596(2) . ?
F4 P1 1.586(2) . ?
F5 P1 1.6098(18) . ?
F6 P1 1.5833(19) . ?
Cl2 Cl3 1.209(12) 3_556 ?
Cl2 C01 1.368(13) 3_556 ?
Cl2 C01 1.541(12) . ?
Cl2 Cl2 2.023(18) 3_556 ?
Cl3 Cl2 1.209(12) 3_556 ?
Cl3 C01 1.404(14) . ?
C01 Cl2 1.368(13) 3_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 C21 88.10(10) . . ?
N4 Ru1 N2 96.47(9) . . ?
C21 Ru1 N2 97.61(9) . . ?
N4 Ru1 N3 92.71(9) . . ?
C21 Ru1 N3 79.99(9) . . ?
N2 Ru1 N3 170.43(8) . . ?
N4 Ru1 N1 168.08(9) . . ?
C21 Ru1 N1 82.09(9) . . ?
N2 Ru1 N1 78.25(8) . . ?
N3 Ru1 N1 92.23(8) . . ?
N4 Ru1 Cl1 104.29(7) . . ?
C21 Ru1 Cl1 166.61(8) . . ?
N2 Ru1 Cl1 86.18(6) . . ?
N3 Ru1 Cl1 94.15(6) . . ?
N1 Ru1 Cl1 86.16(6) . . ?
N1 C1 C2 122.3(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 123.6(2) . . ?
N2 C6 C7 120.9(2) . . ?
N2 C6 C5 115.4(2) . . ?
C7 C6 C5 123.7(2) . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.2(2) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C21 C11 C12 119.8(3) . . ?
C21 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C21 119.9(2) . . ?
C14 C15 C16 123.5(2) . . ?
C21 C15 C16 116.6(2) . . ?
N3 C16 C17 119.4(2) . . ?
N3 C16 C15 114.5(2) . . ?
C17 C16 C15 126.1(2) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N3 C20 C19 121.5(3) . . ?
N3 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C11 C21 C15 119.6(2) . . ?
C11 C21 Ru1 127.2(2) . . ?
C15 C21 Ru1 113.12(18) . . ?
C1 N1 C5 119.0(2) . . ?
C1 N1 Ru1 126.08(17) . . ?
C5 N1 Ru1 114.81(16) . . ?
C10 N2 C6 118.9(2) . . ?
C10 N2 Ru1 124.74(17) . . ?
C6 N2 Ru1 116.10(16) . . ?
C20 N3 C16 120.3(2) . . ?
C20 N3 Ru1 124.15(18) . . ?
C16 N3 Ru1 115.49(17) . . ?
O1 N4 Ru1 171.6(2) . . ?
F6 P1 F4 90.52(12) . . ?
F6 P1 F3 91.05(11) . . ?
F4 P1 F3 90.19(13) . . ?
F6 P1 F2 91.05(11) . . ?
F4 P1 F2 178.39(12) . . ?
F3 P1 F2 89.43(12) . . ?
F6 P1 F1 90.32(11) . . ?
F4 P1 F1 90.78(13) . . ?
F3 P1 F1 178.31(12) . . ?
F2 P1 F1 89.56(12) . . ?
F6 P1 F5 179.29(13) . . ?
F4 P1 F5 89.27(11) . . ?
F3 P1 F5 89.62(11) . . ?
F2 P1 F5 89.16(11) . . ?
F1 P1 F5 89.01(10) . . ?
Cl3 Cl2 C01 65.7(9) 3_556 3_556 ?
Cl3 Cl2 C01 140.2(9) 3_556 . ?
C01 Cl2 C01 92.1(8) 3_556 . ?
Cl3 Cl2 Cl2 107.8(9) 3_556 3_556 ?
C01 Cl2 Cl2 49.6(6) 3_556 3_556 ?
C01 Cl2 Cl2 42.5(6) . 3_556 ?
Cl2 Cl3 C01 62.6(6) 3_556 . ?
Cl2 C01 Cl3 51.7(7) 3_556 . ?
Cl2 C01 Cl2 87.9(8) 3_556 . ?
Cl3 C01 Cl2 128.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.084
