# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Ulrich Schubert'
_publ_contact_author_email       ULRICH.SCHUBERT@UNI-JENA.DE

_publ_section_title              
;
2,2':6'2''-Terpyridine meets 2,6-bis
(1H-1,2,3-triazol-4-yl)pyridine: Tuning the electropical
properties of ruthenium(II) complexes
;
loop_
_publ_author_name
'Ulrich Schubert'
'Christian Friebe'
'Helmar Gorls'
'Martin D Hager'
'Richard Hoogenboom'
'Benjamin Schulze'
;
A.Winter
;

data_FO3471
_database_code_depnum_ccdc_archive 'CCDC 691377'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H33 Br N10 O2 Ru, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C48 H39 Br F12 N12 O2 P2 Ru'
_chemical_formula_weight         1286.83

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4011(4)
_cell_length_b                   15.6521(7)
_cell_length_c                   16.4051(6)
_cell_angle_alpha                101.112(2)
_cell_angle_beta                 93.416(3)
_cell_angle_gamma                90.460(2)
_cell_volume                     2615.49(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    18915
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      183(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18915
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11802
_reflns_number_gt                8528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0528P)^2^+8.0449P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11802
_refine_ls_number_parameters     707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.005
_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 0.70911(4) 0.23410(3) 0.26703(2) 0.02167(11) Uani 1 1 d . . .
Br1 Br 0.81408(6) 0.79389(4) 0.78070(4) 0.03993(16) Uani 1 1 d . . .
O1 O 1.2687(3) 0.5521(3) 0.0057(2) 0.0394(9) Uani 1 1 d . . .
O2 O 0.2197(4) 0.0452(3) 0.6704(2) 0.0427(10) Uani 1 1 d . . .
N1 N 0.8166(4) 0.2631(3) 0.1748(2) 0.0244(8) Uani 1 1 d . . .
N2 N 0.8879(4) 0.3296(3) 0.1670(2) 0.0234(8) Uani 1 1 d . . .
N3 N 0.9333(4) 0.3091(3) 0.0903(2) 0.0258(9) Uani 1 1 d . . .
N4 N 0.6798(4) 0.1282(3) 0.1770(2) 0.0268(9) Uani 1 1 d . . .
N5 N 0.5899(4) 0.1604(3) 0.3223(2) 0.0244(8) Uani 1 1 d . . .
N6 N 0.5430(4) 0.1687(3) 0.3959(2) 0.0247(8) Uani 1 1 d . . .
N7 N 0.4685(4) 0.0965(3) 0.3919(3) 0.0263(9) Uani 1 1 d . . .
N8 N 0.8675(3) 0.1985(3) 0.3353(2) 0.0219(8) Uani 1 1 d . . .
N9 N 0.7328(3) 0.3373(2) 0.3561(2) 0.0190(8) Uani 1 1 d . . .
N10 N 0.5624(4) 0.3132(3) 0.2337(2) 0.0251(8) Uani 1 1 d . . .
C1 C 0.8908(5) 0.2303(4) 0.0493(3) 0.0343(12) Uani 1 1 d . . .
H1A H 0.9094 0.2023 -0.0053 0.041 Uiso 1 1 calc R . .
C2 C 0.8148(5) 0.1987(4) 0.1033(3) 0.0315(11) Uani 1 1 d . . .
C3 C 0.7366(5) 0.1209(4) 0.1037(3) 0.0338(12) Uani 1 1 d . . .
C4 C 0.7207(7) 0.0475(4) 0.0414(4) 0.0491(16) Uani 1 1 d . . .
H4A H 0.7646 0.0420 -0.0085 0.059 Uiso 1 1 calc R . .
C5 C 0.6371(7) -0.0182(4) 0.0550(4) 0.0511(17) Uani 1 1 d . . .
H5A H 0.6228 -0.0690 0.0130 0.061 Uiso 1 1 calc R . .
C6 C 0.5750(6) -0.0108(4) 0.1282(4) 0.0429(14) Uani 1 1 d . . .
H6A H 0.5182 -0.0558 0.1366 0.051 Uiso 1 1 calc R . .
C7 C 0.5970(5) 0.0630(3) 0.1888(3) 0.0314(11) Uani 1 1 d . . .
C8 C 0.5485(5) 0.0831(3) 0.2713(3) 0.0295(11) Uani 1 1 d . . .
C9 C 0.4697(5) 0.0432(3) 0.3173(3) 0.0297(11) Uani 1 1 d . . .
H9A H 0.4251 -0.0111 0.2999 0.036 Uiso 1 1 calc R . .
C10 C 1.0198(4) 0.3701(3) 0.0656(3) 0.0247(10) Uani 1 1 d . . .
C11 C 1.0302(4) 0.4541(3) 0.1123(3) 0.0257(10) Uani 1 1 d . . .
H11A H 0.9797 0.4710 0.1589 0.031 Uiso 1 1 calc R . .
C12 C 1.1148(5) 0.5129(3) 0.0902(3) 0.0288(11) Uani 1 1 d . . .
H12A H 1.1232 0.5704 0.1219 0.035 Uiso 1 1 calc R . .
C13 C 1.1881(4) 0.4880(3) 0.0213(3) 0.0285(11) Uani 1 1 d . . .
C14 C 1.1758(5) 0.4039(4) -0.0263(3) 0.0308(11) Uani 1 1 d . . .
H14A H 1.2247 0.3874 -0.0737 0.037 Uiso 1 1 calc R . .
C15 C 1.0914(5) 0.3446(4) -0.0037(3) 0.0312(11) Uani 1 1 d . . .
H15A H 1.0826 0.2871 -0.0353 0.037 Uiso 1 1 calc R . .
C16 C 1.3417(6) 0.5323(5) -0.0661(4) 0.0540(17) Uani 1 1 d . . .
H16A H 1.3943 0.5833 -0.0703 0.081 Uiso 1 1 calc R . .
H16B H 1.2831 0.5166 -0.1159 0.081 Uiso 1 1 calc R . .
H16C H 1.3980 0.4833 -0.0614 0.081 Uiso 1 1 calc R . .
C17 C 0.4020(4) 0.0854(3) 0.4635(3) 0.0270(10) Uani 1 1 d . . .
C18 C 0.3323(5) 0.0089(3) 0.4626(3) 0.0315(11) Uani 1 1 d . . .
H18A H 0.3263 -0.0358 0.4142 0.038 Uiso 1 1 calc R . .
C19 C 0.2725(5) -0.0010(4) 0.5325(4) 0.0357(12) Uani 1 1 d . . .
H19A H 0.2244 -0.0530 0.5319 0.043 Uiso 1 1 calc R . .
C20 C 0.2806(5) 0.0629(3) 0.6037(3) 0.0315(11) Uani 1 1 d . . .
C21 C 0.3482(5) 0.1404(3) 0.6042(3) 0.0329(11) Uani 1 1 d . . .
H21A H 0.3528 0.1853 0.6524 0.040 Uiso 1 1 calc R . .
C22 C 0.4084(5) 0.1514(3) 0.5341(3) 0.0301(11) Uani 1 1 d . . .
H22A H 0.4542 0.2041 0.5339 0.036 Uiso 1 1 calc R . .
C23 C 0.2175(6) 0.1121(4) 0.7431(4) 0.0454(14) Uani 1 1 d . . .
H23A H 0.1668 0.0919 0.7844 0.068 Uiso 1 1 calc R . .
H23B H 0.1784 0.1642 0.7282 0.068 Uiso 1 1 calc R . .
H23C H 0.3057 0.1262 0.7665 0.068 Uiso 1 1 calc R . .
C24 C 0.9305(5) 0.1234(3) 0.3223(3) 0.0265(10) Uani 1 1 d . . .
H24A H 0.9060 0.0812 0.2739 0.032 Uiso 1 1 calc R . .
C25 C 1.0291(5) 0.1036(4) 0.3754(3) 0.0328(12) Uani 1 1 d . . .
H25A H 1.0703 0.0490 0.3644 0.039 Uiso 1 1 calc R . .
C26 C 1.0659(5) 0.1659(4) 0.4451(3) 0.0334(12) Uani 1 1 d . . .
H26A H 1.1328 0.1542 0.4832 0.040 Uiso 1 1 calc R . .
C27 C 1.0050(4) 0.2450(3) 0.4590(3) 0.0253(10) Uani 1 1 d . . .
H27A H 1.0312 0.2888 0.5058 0.030 Uiso 1 1 calc R . .
C28 C 0.9053(4) 0.2599(3) 0.4040(3) 0.0214(9) Uani 1 1 d . . .
C29 C 0.8303(4) 0.3399(3) 0.4163(3) 0.0200(9) Uani 1 1 d . . .
C30 C 0.8454(4) 0.4114(3) 0.4813(3) 0.0223(9) Uani 1 1 d . . .
H30A H 0.9151 0.4139 0.5218 0.027 Uiso 1 1 calc R . .
C31 C 0.7587(4) 0.4797(3) 0.4873(3) 0.0221(9) Uani 1 1 d . . .
C32 C 0.6595(4) 0.4749(3) 0.4248(3) 0.0254(10) Uani 1 1 d . . .
H32A H 0.5985 0.5200 0.4272 0.031 Uiso 1 1 calc R . .
C33 C 0.6513(4) 0.4040(3) 0.3595(3) 0.0232(10) Uani 1 1 d . . .
C34 C 0.5569(4) 0.3913(3) 0.2872(3) 0.0254(10) Uani 1 1 d . . .
C35 C 0.4700(5) 0.4536(4) 0.2720(3) 0.0341(12) Uani 1 1 d . . .
H35A H 0.4672 0.5078 0.3096 0.041 Uiso 1 1 calc R . .
C36 C 0.3871(5) 0.4359(4) 0.2013(3) 0.0371(13) Uani 1 1 d . . .
H36A H 0.3267 0.4780 0.1900 0.044 Uiso 1 1 calc R . .
C37 C 0.3928(5) 0.3566(4) 0.1472(3) 0.0352(13) Uani 1 1 d . . .
H37A H 0.3366 0.3433 0.0984 0.042 Uiso 1 1 calc R . .
C38 C 0.4815(4) 0.2973(4) 0.1656(3) 0.0301(11) Uani 1 1 d . . .
H38A H 0.4856 0.2428 0.1285 0.036 Uiso 1 1 calc R . .
C39 C 0.7703(4) 0.5553(3) 0.5584(3) 0.0237(10) Uani 1 1 d . . .
C40 C 0.8558(5) 0.5542(3) 0.6269(3) 0.0316(11) Uani 1 1 d . . .
H40A H 0.9067 0.5043 0.6282 0.038 Uiso 1 1 calc R . .
C41 C 0.8684(5) 0.6238(4) 0.6930(3) 0.0331(12) Uani 1 1 d . . .
H41A H 0.9268 0.6214 0.7392 0.040 Uiso 1 1 calc R . .
C42 C 0.7959(5) 0.6964(3) 0.6914(3) 0.0277(11) Uani 1 1 d . . .
C43 C 0.7094(5) 0.6995(4) 0.6252(3) 0.0350(12) Uani 1 1 d . . .
H43A H 0.6579 0.7494 0.6252 0.042 Uiso 1 1 calc R . .
C44 C 0.6976(5) 0.6299(4) 0.5587(3) 0.0343(12) Uani 1 1 d . . .
H44A H 0.6392 0.6329 0.5127 0.041 Uiso 1 1 calc R . .
P1 P 0.83928(14) 0.62899(10) 0.30309(8) 0.0335(3) Uani 1 1 d . . .
F11 F 0.9683(4) 0.6129(3) 0.2565(3) 0.0793(14) Uani 1 1 d . . .
F12 F 0.7902(4) 0.5331(2) 0.2604(2) 0.0607(10) Uani 1 1 d . . .
F13 F 0.7741(5) 0.6674(3) 0.2282(2) 0.0785(14) Uani 1 1 d . . .
F14 F 0.8906(3) 0.7244(2) 0.34631(19) 0.0416(8) Uani 1 1 d . . .
F15 F 0.7102(3) 0.6442(3) 0.3497(3) 0.0602(10) Uani 1 1 d . . .
F16 F 0.9025(3) 0.5904(2) 0.3792(2) 0.0514(9) Uani 1 1 d . . .
P2 P 1.18458(16) 0.88235(12) 0.19205(10) 0.0472(4) Uani 1 1 d . . .
F21 F 1.0997(6) 0.9001(5) 0.2688(3) 0.124(2) Uani 1 1 d . . .
F22 F 1.2718(4) 0.8627(4) 0.1156(3) 0.0842(15) Uani 1 1 d . . .
F23 F 1.0653(4) 0.8951(3) 0.1303(3) 0.0799(14) Uani 1 1 d . . .
F24 F 1.1513(5) 0.7827(3) 0.1785(3) 0.0832(14) Uani 1 1 d . . .
F25 F 1.2209(6) 0.9815(3) 0.2044(4) 0.124(2) Uani 1 1 d . . .
F26 F 1.3069(4) 0.8687(3) 0.2530(2) 0.0611(10) Uani 1 1 d . . .
N1NA N 0.4150(6) 0.6435(4) 0.4063(5) 0.0710(19) Uani 1 1 d . . .
C1NA C 0.3289(7) 0.6817(5) 0.3890(4) 0.0525(17) Uani 1 1 d . . .
C2NA C 0.2194(8) 0.7348(7) 0.3729(6) 0.098(3) Uani 1 1 d . . .
H2N1 H 0.1792 0.7570 0.4252 0.147 Uiso 1 1 calc R . .
H2N2 H 0.1564 0.6993 0.3336 0.147 Uiso 1 1 calc R . .
H2N3 H 0.2488 0.7838 0.3491 0.147 Uiso 1 1 calc R . .
N1NB N 0.4443(9) 0.2374(5) -0.0470(5) 0.089(2) Uani 1 1 d . . .
C1NB C 0.4840(8) 0.2692(6) -0.0968(5) 0.068(2) Uani 1 1 d . . .
C2NB C 0.5367(8) 0.3097(6) -0.1588(5) 0.076(2) Uani 1 1 d . . .
H2N4 H 0.6030 0.3528 -0.1325 0.114 Uiso 1 1 calc R . .
H2N5 H 0.4680 0.3388 -0.1859 0.114 Uiso 1 1 calc R . .
H2N6 H 0.5751 0.2654 -0.2003 0.114 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01981(18) 0.0225(2) 0.02185(19) 0.00446(14) -0.00524(14) -0.00521(14)
Br1 0.0428(3) 0.0307(3) 0.0409(3) -0.0083(2) 0.0100(2) -0.0085(2)
O1 0.0305(19) 0.050(3) 0.038(2) 0.0096(18) 0.0034(16) -0.0132(17)
O2 0.044(2) 0.041(2) 0.047(2) 0.0147(19) 0.0127(19) -0.0024(18)
N1 0.027(2) 0.026(2) 0.0184(18) 0.0025(16) -0.0054(16) -0.0062(17)
N2 0.0242(19) 0.027(2) 0.0181(18) 0.0052(16) -0.0051(15) -0.0059(16)
N3 0.029(2) 0.027(2) 0.0205(19) 0.0048(16) -0.0026(16) -0.0047(17)
N4 0.031(2) 0.029(2) 0.0199(19) 0.0058(16) -0.0064(17) -0.0053(17)
N5 0.0198(19) 0.026(2) 0.028(2) 0.0083(17) -0.0081(16) -0.0032(16)
N6 0.0193(19) 0.024(2) 0.033(2) 0.0108(17) -0.0018(16) -0.0047(16)
N7 0.0192(19) 0.026(2) 0.036(2) 0.0122(18) -0.0045(17) -0.0015(16)
N8 0.0192(18) 0.024(2) 0.0225(19) 0.0046(16) -0.0013(15) -0.0037(15)
N9 0.0128(17) 0.024(2) 0.0210(18) 0.0071(15) -0.0035(14) -0.0017(15)
N10 0.0195(19) 0.029(2) 0.027(2) 0.0103(17) -0.0064(16) -0.0056(16)
C1 0.044(3) 0.035(3) 0.021(2) 0.001(2) 0.000(2) -0.010(2)
C2 0.037(3) 0.035(3) 0.020(2) 0.002(2) -0.005(2) -0.010(2)
C3 0.043(3) 0.033(3) 0.024(2) 0.006(2) -0.009(2) -0.012(2)
C4 0.070(4) 0.045(4) 0.030(3) 0.002(3) 0.003(3) -0.021(3)
C5 0.073(5) 0.038(4) 0.034(3) -0.007(3) -0.005(3) -0.025(3)
C6 0.053(4) 0.034(3) 0.040(3) 0.005(2) -0.007(3) -0.018(3)
C7 0.034(3) 0.027(3) 0.033(3) 0.008(2) -0.006(2) -0.011(2)
C8 0.025(2) 0.028(3) 0.035(3) 0.008(2) -0.007(2) -0.006(2)
C9 0.025(2) 0.029(3) 0.035(3) 0.008(2) -0.006(2) -0.009(2)
C10 0.024(2) 0.028(3) 0.024(2) 0.0096(19) -0.0047(19) -0.0033(19)
C11 0.023(2) 0.035(3) 0.019(2) 0.006(2) -0.0012(18) -0.001(2)
C12 0.025(2) 0.029(3) 0.032(3) 0.008(2) -0.007(2) -0.004(2)
C13 0.020(2) 0.037(3) 0.031(3) 0.014(2) -0.002(2) -0.006(2)
C14 0.023(2) 0.044(3) 0.027(3) 0.009(2) 0.002(2) 0.006(2)
C15 0.027(3) 0.036(3) 0.029(3) 0.004(2) 0.000(2) -0.001(2)
C16 0.046(4) 0.068(5) 0.051(4) 0.017(3) 0.012(3) -0.020(3)
C17 0.017(2) 0.030(3) 0.037(3) 0.014(2) -0.001(2) 0.0023(19)
C18 0.027(3) 0.027(3) 0.042(3) 0.009(2) 0.001(2) 0.000(2)
C19 0.030(3) 0.028(3) 0.053(3) 0.015(3) 0.009(2) -0.001(2)
C20 0.022(2) 0.034(3) 0.044(3) 0.018(2) 0.007(2) 0.005(2)
C21 0.032(3) 0.030(3) 0.039(3) 0.009(2) 0.001(2) 0.003(2)
C22 0.027(2) 0.029(3) 0.035(3) 0.010(2) -0.005(2) -0.003(2)
C23 0.053(4) 0.046(4) 0.040(3) 0.014(3) 0.009(3) 0.002(3)
C24 0.025(2) 0.024(3) 0.029(2) 0.001(2) 0.000(2) -0.0021(19)
C25 0.029(3) 0.032(3) 0.038(3) 0.005(2) 0.002(2) 0.007(2)
C26 0.027(3) 0.038(3) 0.037(3) 0.012(2) -0.001(2) 0.009(2)
C27 0.023(2) 0.026(3) 0.026(2) 0.0043(19) -0.0029(19) 0.0032(19)
C28 0.017(2) 0.025(2) 0.023(2) 0.0070(18) 0.0016(18) 0.0007(18)
C29 0.016(2) 0.023(2) 0.021(2) 0.0061(18) -0.0035(17) -0.0021(17)
C30 0.019(2) 0.025(2) 0.023(2) 0.0032(18) -0.0039(18) 0.0000(18)
C31 0.023(2) 0.023(2) 0.020(2) 0.0062(18) -0.0024(18) -0.0019(18)
C32 0.020(2) 0.027(3) 0.029(2) 0.006(2) -0.0023(19) 0.0045(19)
C33 0.020(2) 0.024(2) 0.026(2) 0.0074(19) -0.0034(18) -0.0026(18)
C34 0.017(2) 0.031(3) 0.029(2) 0.010(2) -0.0083(19) -0.0038(19)
C35 0.020(2) 0.036(3) 0.046(3) 0.010(2) -0.008(2) -0.001(2)
C36 0.025(3) 0.045(3) 0.045(3) 0.021(3) -0.009(2) 0.000(2)
C37 0.024(2) 0.055(4) 0.028(3) 0.016(2) -0.017(2) -0.013(2)
C38 0.022(2) 0.036(3) 0.033(3) 0.011(2) -0.007(2) -0.010(2)
C39 0.020(2) 0.025(3) 0.026(2) 0.0031(19) 0.0004(18) 0.0011(18)
C40 0.033(3) 0.031(3) 0.027(3) 0.002(2) -0.007(2) 0.006(2)
C41 0.030(3) 0.036(3) 0.030(3) 0.002(2) -0.009(2) 0.002(2)
C42 0.027(2) 0.028(3) 0.026(2) -0.003(2) 0.008(2) -0.003(2)
C43 0.031(3) 0.030(3) 0.041(3) 0.001(2) -0.001(2) 0.009(2)
C44 0.029(3) 0.037(3) 0.034(3) 0.000(2) -0.008(2) 0.009(2)
P1 0.0360(7) 0.0348(8) 0.0275(7) 0.0023(6) -0.0031(6) 0.0000(6)
F11 0.074(3) 0.059(3) 0.097(3) -0.016(2) 0.052(3) -0.009(2)
F12 0.080(3) 0.045(2) 0.051(2) -0.0030(17) -0.010(2) -0.0185(19)
F13 0.120(4) 0.067(3) 0.049(2) 0.025(2) -0.039(2) -0.018(3)
F14 0.0503(19) 0.0304(17) 0.0415(18) 0.0028(14) -0.0067(15) 0.0010(14)
F15 0.0371(19) 0.066(3) 0.081(3) 0.019(2) 0.0127(19) 0.0095(18)
F16 0.058(2) 0.039(2) 0.055(2) 0.0100(16) -0.0210(17) 0.0057(16)
P2 0.0460(9) 0.0482(10) 0.0404(9) -0.0072(7) -0.0020(7) -0.0090(7)
F21 0.102(4) 0.192(7) 0.060(3) -0.026(4) 0.020(3) 0.036(4)
F22 0.055(3) 0.145(5) 0.061(3) 0.037(3) 0.017(2) 0.008(3)
F23 0.056(3) 0.097(4) 0.071(3) -0.016(2) -0.020(2) 0.014(2)
F24 0.087(3) 0.064(3) 0.091(3) 0.001(2) -0.008(3) -0.040(2)
F25 0.132(5) 0.046(3) 0.178(6) 0.016(3) -0.092(4) -0.012(3)
F26 0.068(3) 0.050(2) 0.060(2) 0.0034(18) -0.018(2) -0.0157(19)
N1NA 0.044(3) 0.053(4) 0.115(6) 0.010(4) 0.014(4) 0.002(3)
C1NA 0.042(4) 0.048(4) 0.068(4) 0.011(3) 0.015(3) -0.010(3)
C2NA 0.064(5) 0.137(9) 0.121(8) 0.088(7) 0.026(5) 0.022(6)
N1NB 0.111(6) 0.066(5) 0.081(5) -0.012(4) 0.020(5) 0.003(4)
C1NB 0.069(5) 0.059(5) 0.063(5) -0.018(4) 0.000(4) 0.002(4)
C2NB 0.061(5) 0.075(6) 0.085(6) -0.003(5) -0.002(4) 0.009(4)

_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 N9 1.961(4) . ?
Ru1 N4 2.004(4) . ?
Ru1 N5 2.050(4) . ?
Ru1 N1 2.050(4) . ?
Ru1 N8 2.078(4) . ?
Ru1 N10 2.086(4) . ?
Br1 C42 1.900(5) . ?
O1 C13 1.373(6) . ?
O1 C16 1.425(7) . ?
O2 C20 1.369(6) . ?
O2 C23 1.429(7) . ?
N1 N2 1.304(5) . ?
N1 C2 1.390(6) . ?
N2 N3 1.351(5) . ?
N3 C1 1.343(6) . ?
N3 C10 1.436(6) . ?
N4 C3 1.357(6) . ?
N4 C7 1.379(6) . ?
N5 N6 1.313(5) . ?
N5 C8 1.382(6) . ?
N6 N7 1.353(5) . ?
N7 C9 1.343(6) . ?
N7 C17 1.437(6) . ?
N8 C24 1.338(6) . ?
N8 C28 1.367(6) . ?
N9 C33 1.345(6) . ?
N9 C29 1.368(5) . ?
N10 C38 1.340(6) . ?
N10 C34 1.364(6) . ?
C1 C2 1.379(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.460(7) . ?
C3 C4 1.385(8) . ?
C4 C5 1.401(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.379(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.452(7) . ?
C8 C9 1.369(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(7) . ?
C10 C15 1.392(7) . ?
C11 C12 1.381(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(7) . ?
C14 C15 1.389(7) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.391(7) . ?
C17 C22 1.393(7) . ?
C18 C19 1.370(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.396(7) . ?
C21 C22 1.380(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.381(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.382(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.468(6) . ?
C29 C30 1.389(6) . ?
C30 C31 1.397(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.401(6) . ?
C31 C39 1.492(6) . ?
C32 C33 1.384(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.476(6) . ?
C34 C35 1.382(7) . ?
C35 C36 1.386(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.385(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.376(7) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.395(7) . ?
C39 C40 1.394(7) . ?
C40 C41 1.380(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.373(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.377(7) . ?
C43 C44 1.384(7) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
P1 F15 1.582(4) . ?
P1 F11 1.582(4) . ?
P1 F13 1.588(4) . ?
P1 F14 1.597(3) . ?
P1 F12 1.595(4) . ?
P1 F16 1.599(4) . ?
P2 F25 1.566(5) . ?
P2 F24 1.565(5) . ?
P2 F21 1.564(5) . ?
P2 F22 1.576(4) . ?
P2 F23 1.593(4) . ?
P2 F26 1.612(4) . ?
N1NA C1NA 1.133(9) . ?
C1NA C2NA 1.456(11) . ?
C2NA H2N1 0.9800 . ?
C2NA H2N2 0.9800 . ?
C2NA H2N3 0.9800 . ?
N1NB C1NB 1.131(11) . ?
C1NB C2NB 1.430(12) . ?
C2NB H2N4 0.9800 . ?
C2NB H2N5 0.9800 . ?
C2NB H2N6 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
N9 Ru1 N4 178.37(16) . . ?
N9 Ru1 N5 99.85(15) . . ?
N4 Ru1 N5 78.79(16) . . ?
N9 Ru1 N1 103.65(15) . . ?
N4 Ru1 N1 77.70(16) . . ?
N5 Ru1 N1 156.49(16) . . ?
N9 Ru1 N8 79.09(15) . . ?
N4 Ru1 N8 101.77(16) . . ?
N5 Ru1 N8 90.48(15) . . ?
N1 Ru1 N8 93.94(15) . . ?
N9 Ru1 N10 78.64(15) . . ?
N4 Ru1 N10 100.51(16) . . ?
N5 Ru1 N10 94.39(15) . . ?
N1 Ru1 N10 90.22(15) . . ?
N8 Ru1 N10 157.70(15) . . ?
C13 O1 C16 117.6(5) . . ?
C20 O2 C23 118.2(4) . . ?
N2 N1 C2 110.8(4) . . ?
N2 N1 Ru1 134.5(3) . . ?
C2 N1 Ru1 114.7(3) . . ?
N1 N2 N3 105.8(4) . . ?
C1 N3 N2 112.0(4) . . ?
C1 N3 C10 129.9(4) . . ?
N2 N3 C10 118.0(4) . . ?
C3 N4 C7 119.5(4) . . ?
C3 N4 Ru1 121.1(3) . . ?
C7 N4 Ru1 119.3(3) . . ?
N6 N5 C8 111.0(4) . . ?
N6 N5 Ru1 135.2(3) . . ?
C8 N5 Ru1 113.8(3) . . ?
N5 N6 N7 105.3(4) . . ?
C9 N7 N6 111.8(4) . . ?
C9 N7 C17 128.8(4) . . ?
N6 N7 C17 119.4(4) . . ?
C24 N8 C28 118.0(4) . . ?
C24 N8 Ru1 128.3(3) . . ?
C28 N8 Ru1 113.6(3) . . ?
C33 N9 C29 120.1(4) . . ?
C33 N9 Ru1 120.3(3) . . ?
C29 N9 Ru1 119.6(3) . . ?
C38 N10 C34 118.9(4) . . ?
C38 N10 Ru1 127.5(4) . . ?
C34 N10 Ru1 113.5(3) . . ?
N3 C1 C2 105.4(4) . . ?
N3 C1 H1A 127.3 . . ?
C2 C1 H1A 127.3 . . ?
C1 C2 N1 105.9(4) . . ?
C1 C2 C3 137.8(5) . . ?
N1 C2 C3 116.2(4) . . ?
N4 C3 C4 122.3(5) . . ?
N4 C3 C2 110.2(4) . . ?
C4 C3 C2 127.5(5) . . ?
C3 C4 C5 117.1(5) . . ?
C3 C4 H4A 121.4 . . ?
C5 C4 H4A 121.4 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C7 C6 C5 118.7(5) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C6 C7 N4 120.8(5) . . ?
C6 C7 C8 128.5(5) . . ?
N4 C7 C8 110.6(4) . . ?
C9 C8 N5 106.0(4) . . ?
C9 C8 C7 136.6(5) . . ?
N5 C8 C7 117.4(4) . . ?
N7 C9 C8 105.9(4) . . ?
N7 C9 H9A 127.1 . . ?
C8 C9 H9A 127.1 . . ?
C11 C10 C15 121.2(4) . . ?
C11 C10 N3 118.6(4) . . ?
C15 C10 N3 120.1(4) . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
O1 C13 C12 114.7(5) . . ?
O1 C13 C14 124.9(4) . . ?
C12 C13 C14 120.5(5) . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C10 119.6(5) . . ?
C14 C15 H15A 120.2 . . ?
C10 C15 H15A 120.2 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.2(5) . . ?
C18 C17 N7 120.2(5) . . ?
C22 C17 N7 119.6(4) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 121.5(5) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
O2 C20 C19 116.5(5) . . ?
O2 C20 C21 124.0(5) . . ?
C19 C20 C21 119.6(5) . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 C17 120.1(5) . . ?
C21 C22 H22A 119.9 . . ?
C17 C22 H22A 119.9 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 C25 123.7(5) . . ?
N8 C24 H24A 118.2 . . ?
C25 C24 H24A 118.2 . . ?
C24 C25 C26 117.9(5) . . ?
C24 C25 H25A 121.1 . . ?
C26 C25 H25A 121.1 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 119.3(5) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
N8 C28 C27 121.3(4) . . ?
N8 C28 C29 115.6(4) . . ?
C27 C28 C29 123.0(4) . . ?
N9 C29 C30 120.1(4) . . ?
N9 C29 C28 112.1(4) . . ?
C30 C29 C28 127.7(4) . . ?
C29 C30 C31 120.4(4) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C30 C31 C32 118.1(4) . . ?
C30 C31 C39 121.1(4) . . ?
C32 C31 C39 120.8(4) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
N9 C33 C32 121.7(4) . . ?
N9 C33 C34 112.1(4) . . ?
C32 C33 C34 126.1(4) . . ?
N10 C34 C35 121.1(4) . . ?
N10 C34 C33 115.2(4) . . ?
C35 C34 C33 123.6(5) . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C37 C36 C35 119.6(5) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C38 C37 C36 118.5(5) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
N10 C38 C37 122.7(5) . . ?
N10 C38 H38A 118.6 . . ?
C37 C38 H38A 118.6 . . ?
C44 C39 C40 117.5(5) . . ?
C44 C39 C31 121.6(4) . . ?
C40 C39 C31 120.9(4) . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C42 C41 C40 119.6(5) . . ?
C42 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
C41 C42 C43 120.5(5) . . ?
C41 C42 Br1 120.3(4) . . ?
C43 C42 Br1 119.3(4) . . ?
C42 C43 C44 119.8(5) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
C43 C44 C39 121.0(5) . . ?
C43 C44 H44A 119.5 . . ?
C39 C44 H44A 119.5 . . ?
F15 P1 F11 179.5(2) . . ?
F15 P1 F13 89.5(3) . . ?
F11 P1 F13 90.7(3) . . ?
F15 P1 F14 90.5(2) . . ?
F11 P1 F14 89.9(2) . . ?
F13 P1 F14 89.8(2) . . ?
F15 P1 F12 90.1(2) . . ?
F11 P1 F12 89.5(2) . . ?
F13 P1 F12 90.9(2) . . ?
F14 P1 F12 179.1(2) . . ?
F15 P1 F16 89.5(2) . . ?
F11 P1 F16 90.3(3) . . ?
F13 P1 F16 179.0(3) . . ?
F14 P1 F16 90.33(18) . . ?
F12 P1 F16 89.0(2) . . ?
F25 P2 F24 178.6(4) . . ?
F25 P2 F21 91.0(4) . . ?
F24 P2 F21 90.3(3) . . ?
F25 P2 F22 89.9(4) . . ?
F24 P2 F22 88.8(3) . . ?
F21 P2 F22 178.6(3) . . ?
F25 P2 F23 90.4(3) . . ?
F24 P2 F23 90.1(3) . . ?
F21 P2 F23 91.7(3) . . ?
F22 P2 F23 89.3(2) . . ?
F25 P2 F26 89.8(2) . . ?
F24 P2 F26 89.7(2) . . ?
F21 P2 F26 89.4(3) . . ?
F22 P2 F26 89.5(2) . . ?
F23 P2 F26 178.9(3) . . ?
N1NA C1NA C2NA 175.8(9) . . ?
C1NA C2NA H2N1 109.5 . . ?
C1NA C2NA H2N2 109.5 . . ?
H2N1 C2NA H2N2 109.5 . . ?
C1NA C2NA H2N3 109.5 . . ?
H2N1 C2NA H2N3 109.5 . . ?
H2N2 C2NA H2N3 109.5 . . ?
N1NB C1NB C2NB 178.8(10) . . ?
C1NB C2NB H2N4 109.5 . . ?
C1NB C2NB H2N5 109.5 . . ?
H2N4 C2NB H2N5 109.5 . . ?
C1NB C2NB H2N6 109.5 . . ?
H2N4 C2NB H2N6 109.5 . . ?
H2N5 C2NB H2N6 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.116