# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Pradip Mascharak'
'Michael J Rose'

_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_email       PRADIP@CHEMISTRY.UCSC.EDU

_publ_section_title              
;
A photosensitive {Ru-NO}6 nitrosyl bearing dansyl
chromophore: Novel NO donor with a fluorometric On/Off switch
;

# Attachment 'Complex_2,_Mascharak1.cif'

data_mn1764
_database_code_depnum_ccdc_archive 'CCDC 683303'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Ru(Me2bpb)(NO)(Im)].BF4.0.375CH3CN'
_chemical_melting_point          ?
_chemical_formula_moiety         '(C23 H20 N7 O3 Ru), B F4, 0.375(C2 H3 N)'
_chemical_formula_sum            'C23.75 H21.25 B F4 N7.38 O3 Ru'
_chemical_formula_weight         645.86

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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  '-P 1'

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

_cell_length_a                   8.9006(4)
_cell_length_b                   10.4858(5)
_cell_length_c                   14.2498(7)
_cell_angle_alpha                102.537(3)
_cell_angle_beta                 104.160(3)
_cell_angle_gamma                93.973(3)
_cell_volume                     1248.21(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9052
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      31.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             649
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(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 Apex2'
_diffrn_measurement_method       '\w and \f'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24557
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         31.49
_reflns_number_total             8239
_reflns_number_gt                7566
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'

_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.
The structure has ca. 6% disorder in the orientation of the complex, but
only the disordered position of the Ru was included in the model. This
disorder was indicated by diffuse scattering in the diffraction pattern.
The BF4 group is disordered into two orientations and also involves a
partially occupied molecule of CH3CN. Hydrogen atoms were not added into
the structure factor calculation for the latter molecule of CH3CN.

;

_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^)+(0.0475P)^2^+1.1988P] 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         8239
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.31866(2) 0.343080(13) 0.146529(10) 0.01827(5) Uani 0.943(1) 1 d P A 1
Ru1B Ru 0.3621(3) 0.2322(3) 0.1305(2) 0.0270(8) Uiso 0.0569(8) 1 d P A 2
O1 O 0.57656(17) 0.31324(15) -0.05715(11) 0.0292(3) Uani 1 1 d . . .
O2 O -0.12017(16) 0.13608(15) 0.06798(11) 0.0285(3) Uani 1 1 d . . .
O3 O 0.2161(2) 0.60139(16) 0.16372(15) 0.0403(4) Uani 1 1 d . A .
N1 N 0.37124(18) 0.31488(16) 0.01590(11) 0.0234(3) Uani 1 1 d . . .
N2 N 0.11759(18) 0.23587(16) 0.06343(12) 0.0244(3) Uani 1 1 d . . .
N3 N 0.55791(18) 0.42333(15) 0.19519(11) 0.0228(3) Uani 1 1 d . . .
N4 N 0.21575(19) 0.30895(16) 0.26001(12) 0.0241(3) Uani 1 1 d . . .
N5 N 0.40941(17) 0.16782(15) 0.16197(11) 0.0215(3) Uani 1 1 d . . .
N6 N 0.25511(19) 0.49888(17) 0.15194(13) 0.0261(3) Uani 1 1 d . . .
N7 N 0.45181(19) -0.03806(16) 0.13639(13) 0.0263(3) Uani 1 1 d . . .
H7A H 0.4462 -0.1218 0.1067 0.032 Uiso 1 1 calc R A .
C1 C 0.2424(2) 0.25084(18) -0.06593(13) 0.0232(3) Uani 1 1 d . A .
C2 C 0.1060(2) 0.21174(18) -0.04013(13) 0.0238(3) Uani 1 1 d . A .
C3 C -0.0283(2) 0.1528(2) -0.11575(14) 0.0271(4) Uani 1 1 d . . .
H3A H -0.1204 0.1264 -0.0988 0.033 Uiso 1 1 calc R A .
C4 C -0.0288(2) 0.13219(19) -0.21609(14) 0.0276(4) Uani 1 1 d . A .
C5 C 0.1067(2) 0.16893(18) -0.24172(13) 0.0262(4) Uani 1 1 d . . .
C6 C 0.2415(2) 0.22836(17) -0.16644(13) 0.0240(3) Uani 1 1 d . A .
H6A H 0.3336 0.2538 -0.1838 0.029 Uiso 1 1 calc R . .
C7 C 0.5205(2) 0.33978(17) 0.01513(13) 0.0221(3) Uani 1 1 d . A .
C8 C 0.6248(2) 0.40414(17) 0.11752(13) 0.0219(3) Uani 1 1 d . A .
C9 C 0.7815(2) 0.44181(18) 0.13141(15) 0.0249(3) Uani 1 1 d . . .
H9A H 0.8256 0.4294 0.0762 0.030 Uiso 1 1 calc R A .
C10 C 0.8746(2) 0.49840(18) 0.22776(15) 0.0267(3) Uani 1 1 d . A .
H10A H 0.9831 0.5248 0.2390 0.032 Uiso 1 1 calc R . .
C11 C 0.8076(2) 0.5155(2) 0.30633(15) 0.0284(4) Uani 1 1 d . . .
H11A H 0.8700 0.5519 0.3726 0.034 Uiso 1 1 calc R A .
C12 C 0.6474(2) 0.47901(19) 0.28776(14) 0.0268(3) Uani 1 1 d . A .
H12A H 0.6006 0.4938 0.3417 0.032 Uiso 1 1 calc R . .
C13 C 0.0114(2) 0.19627(18) 0.10796(14) 0.0240(3) Uani 1 1 d . A .
C14 C 0.0721(2) 0.23732(18) 0.22027(14) 0.0241(3) Uani 1 1 d . A .
C15 C -0.0166(2) 0.2018(2) 0.27951(15) 0.0290(4) Uani 1 1 d . . .
H15A H -0.1177 0.1534 0.2504 0.035 Uiso 1 1 calc R A .
C16 C 0.0438(3) 0.2377(2) 0.38251(16) 0.0354(4) Uani 1 1 d . A .
H16A H -0.0156 0.2145 0.4247 0.043 Uiso 1 1 calc R . .
C17 C 0.1913(3) 0.3075(2) 0.42265(16) 0.0352(4) Uani 1 1 d . . .
H17A H 0.2356 0.3312 0.4928 0.042 Uiso 1 1 calc R A .
C18 C 0.2743(2) 0.3428(2) 0.35932(14) 0.0289(4) Uani 1 1 d . A .
H18A H 0.3751 0.3922 0.3871 0.035 Uiso 1 1 calc R . .
C19 C -0.1794(3) 0.0739(2) -0.29475(16) 0.0355(5) Uani 1 1 d . . .
H19A H -0.1561 0.0164 -0.3521 0.053 Uiso 1 1 calc R A .
H19B H -0.2338 0.1450 -0.3162 0.053 Uiso 1 1 calc R . .
H19C H -0.2459 0.0226 -0.2670 0.053 Uiso 1 1 calc R . .
C20 C 0.1093(3) 0.1464(2) -0.34953(15) 0.0345(4) Uani 1 1 d . A .
H20A H 0.2097 0.1865 -0.3534 0.052 Uiso 1 1 calc R . .
H20B H 0.0244 0.1865 -0.3856 0.052 Uiso 1 1 calc R . .
H20C H 0.0955 0.0515 -0.3796 0.052 Uiso 1 1 calc R . .
C21 C 0.3739(2) 0.05066(18) 0.09796(13) 0.0233(3) Uani 1 1 d . A .
H21A H 0.3027 0.0326 0.0336 0.028 Uiso 1 1 calc R . .
C22 C 0.5429(2) 0.02404(19) 0.23086(15) 0.0272(4) Uani 1 1 d . A .
H22A H 0.6105 -0.0150 0.2760 0.033 Uiso 1 1 calc R . .
C23 C 0.5166(2) 0.15175(19) 0.24635(14) 0.0250(3) Uani 1 1 d . A .
H23A H 0.5636 0.2190 0.3050 0.030 Uiso 1 1 calc R . .
F1 F 0.6383(2) 0.38921(18) 0.47593(13) 0.0579(5) Uani 1 1 d . . .
F2 F 0.8115(3) 0.3675(2) 0.61725(17) 0.0805(8) Uani 1 1 d . . .
F3 F 0.7341(4) 0.20070(19) 0.48462(16) 0.0920(9) Uani 1 1 d . . .
B1 B 0.6905(6) 0.3181(5) 0.5384(3) 0.0393(10) Uani 0.626(4) 1 d P B 1
F4 F 0.5708(5) 0.3023(7) 0.5814(4) 0.118(2) Uani 0.626(4) 1 d P B 1
B1B B 0.7725(8) 0.3393(7) 0.5209(5) 0.0305(12) Uani 0.374(4) 1 d P B 2
F4B F 0.8877(4) 0.4139(4) 0.5007(3) 0.0391(10) Uani 0.374(4) 1 d P B 2
N8 N 0.4799(9) 0.2624(9) 0.6652(7) 0.063(2) Uani 0.374(4) 1 d P B 2
C24 C 0.4779(8) 0.1778(9) 0.5973(6) 0.0471(17) Uani 0.374(4) 1 d P B 2
C25 C 0.4776(10) 0.0708(9) 0.5157(6) 0.060(2) Uani 0.374(4) 1 d P . 2

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 0.01764(7) 0.01917(7) 0.01454(7) 0.00062(5) 0.00098(5) 0.00230(5)
O1 0.0298(7) 0.0317(7) 0.0227(6) -0.0005(5) 0.0083(5) -0.0018(5)
O2 0.0215(6) 0.0318(7) 0.0267(7) 0.0047(5) 0.0001(5) -0.0028(5)
O3 0.0500(10) 0.0319(8) 0.0563(11) 0.0201(7) 0.0342(9) 0.0193(7)
N1 0.0233(7) 0.0259(7) 0.0168(6) 0.0015(5) 0.0017(5) 0.0004(5)
N2 0.0200(6) 0.0300(7) 0.0187(6) 0.0038(5) -0.0004(5) 0.0007(6)
N3 0.0242(7) 0.0204(6) 0.0199(6) 0.0012(5) 0.0028(5) 0.0000(5)
N4 0.0233(7) 0.0250(7) 0.0211(7) 0.0020(5) 0.0032(5) 0.0051(6)
N5 0.0193(6) 0.0224(6) 0.0186(6) 0.0007(5) 0.0015(5) 0.0006(5)
N6 0.0255(7) 0.0283(7) 0.0270(7) 0.0078(6) 0.0100(6) 0.0064(6)
N7 0.0253(7) 0.0210(7) 0.0284(8) -0.0004(6) 0.0051(6) 0.0031(6)
C1 0.0238(8) 0.0238(7) 0.0181(7) 0.0036(6) 0.0000(6) 0.0023(6)
C2 0.0235(8) 0.0261(8) 0.0183(7) 0.0056(6) -0.0010(6) 0.0019(6)
C3 0.0244(8) 0.0294(8) 0.0221(8) 0.0072(7) -0.0037(6) 0.0000(7)
C4 0.0315(9) 0.0243(8) 0.0199(8) 0.0045(6) -0.0054(6) 0.0019(7)
C5 0.0350(9) 0.0212(7) 0.0176(7) 0.0041(6) -0.0014(6) 0.0047(7)
C6 0.0300(8) 0.0206(7) 0.0187(7) 0.0044(6) 0.0018(6) 0.0030(6)
C7 0.0238(8) 0.0191(7) 0.0199(7) 0.0012(6) 0.0029(6) 0.0015(6)
C8 0.0225(7) 0.0196(7) 0.0205(7) 0.0019(6) 0.0028(6) 0.0011(6)
C9 0.0225(8) 0.0229(7) 0.0267(8) 0.0021(6) 0.0055(6) 0.0014(6)
C10 0.0213(8) 0.0229(8) 0.0304(9) 0.0019(7) 0.0016(7) 0.0005(6)
C11 0.0262(8) 0.0275(8) 0.0240(8) 0.0021(7) -0.0017(7) -0.0028(7)
C12 0.0285(9) 0.0250(8) 0.0205(8) 0.0008(6) 0.0009(6) -0.0023(7)
C13 0.0210(7) 0.0263(8) 0.0219(8) 0.0060(6) 0.0007(6) 0.0026(6)
C14 0.0236(8) 0.0258(8) 0.0212(7) 0.0056(6) 0.0027(6) 0.0034(6)
C15 0.0288(9) 0.0308(9) 0.0269(9) 0.0081(7) 0.0066(7) -0.0002(7)
C16 0.0430(12) 0.0366(10) 0.0267(9) 0.0086(8) 0.0107(8) -0.0022(9)
C17 0.0423(11) 0.0394(11) 0.0205(8) 0.0043(8) 0.0063(8) -0.0004(9)
C18 0.0290(9) 0.0319(9) 0.0213(8) 0.0006(7) 0.0036(7) 0.0036(7)
C19 0.0345(10) 0.0378(11) 0.0234(9) 0.0036(8) -0.0079(8) -0.0001(8)
C20 0.0484(12) 0.0315(9) 0.0178(8) 0.0036(7) 0.0005(8) 0.0042(9)
C21 0.0240(8) 0.0242(8) 0.0200(7) 0.0016(6) 0.0061(6) 0.0025(6)
C22 0.0260(8) 0.0269(8) 0.0258(8) 0.0053(7) 0.0022(7) 0.0037(7)
C23 0.0230(8) 0.0256(8) 0.0212(8) 0.0025(6) -0.0003(6) 0.0013(6)
F1 0.0595(10) 0.0567(10) 0.0404(8) 0.0081(7) -0.0165(7) 0.0129(8)
F2 0.0816(15) 0.0583(11) 0.0644(12) 0.0099(10) -0.0424(11) 0.0003(10)
F3 0.159(3) 0.0399(10) 0.0514(11) 0.0051(8) -0.0160(14) 0.0199(13)
B1 0.039(2) 0.041(2) 0.0301(19) 0.0106(16) -0.0070(17) 0.0041(18)
F4 0.080(3) 0.216(6) 0.108(4) 0.101(4) 0.057(3) 0.056(3)
B1B 0.026(3) 0.034(3) 0.031(3) 0.010(2) 0.004(2) -0.002(2)
F4B 0.0327(18) 0.0368(19) 0.042(2) 0.0093(15) 0.0012(15) -0.0009(14)
N8 0.050(4) 0.073(5) 0.081(6) 0.031(4) 0.027(4) 0.019(4)
C24 0.032(3) 0.059(4) 0.054(4) 0.032(4) 0.004(3) 0.001(3)
C25 0.049(4) 0.066(5) 0.049(4) 0.020(4) -0.016(3) -0.013(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 N6 1.7577(17) . ?
Ru1 N2 1.9938(15) . ?
Ru1 N1 1.9944(16) . ?
Ru1 N5 2.0910(16) . ?
Ru1 N3 2.1212(16) . ?
Ru1 N4 2.1242(17) . ?
O1 C7 1.238(2) . ?
O2 C13 1.229(2) . ?
O3 N6 1.143(2) . ?
N1 C7 1.340(2) . ?
N1 C1 1.423(2) . ?
N2 C13 1.350(2) . ?
N2 C2 1.419(2) . ?
N3 C12 1.343(2) . ?
N3 C8 1.365(2) . ?
N4 C18 1.340(2) . ?
N4 C14 1.359(2) . ?
N5 C21 1.327(2) . ?
N5 C23 1.391(2) . ?
N7 C21 1.331(2) . ?
N7 C22 1.380(2) . ?
N7 H7A 0.8800 . ?
C1 C6 1.398(2) . ?
C1 C2 1.412(3) . ?
C2 C3 1.396(2) . ?
C3 C4 1.398(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C19 1.510(3) . ?
C5 C6 1.398(3) . ?
C5 C20 1.509(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.506(2) . ?
C8 C9 1.377(3) . ?
C9 C10 1.395(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.511(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.390(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9500 . ?
C22 C23 1.355(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
F1 B1 1.303(4) . ?
F1 B1B 1.403(7) . ?
F2 B1B 1.293(7) . ?
F2 B1 1.330(4) . ?
F3 B1B 1.419(7) . ?
F3 B1 1.434(5) . ?
B1 F4 1.369(7) . ?
B1B F4B 1.370(8) . ?
N8 C24 1.158(12) . ?
C24 C25 1.429(14) . ?
C25 C25 1.56(2) 2_656 ?

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
N6 Ru1 N2 97.35(7) . . ?
N6 Ru1 N1 99.14(7) . . ?
N2 Ru1 N1 82.93(6) . . ?
N6 Ru1 N5 171.79(7) . . ?
N2 Ru1 N5 88.53(6) . . ?
N1 Ru1 N5 87.22(6) . . ?
N6 Ru1 N3 92.90(7) . . ?
N2 Ru1 N3 161.13(7) . . ?
N1 Ru1 N3 79.81(6) . . ?
N5 Ru1 N3 83.07(6) . . ?
N6 Ru1 N4 92.74(7) . . ?
N2 Ru1 N4 79.71(6) . . ?
N1 Ru1 N4 160.07(6) . . ?
N5 Ru1 N4 82.64(6) . . ?
N3 Ru1 N4 115.68(6) . . ?
C7 N1 C1 127.60(16) . . ?
C7 N1 Ru1 119.00(12) . . ?
C1 N1 Ru1 112.73(12) . . ?
C13 N2 C2 127.92(15) . . ?
C13 N2 Ru1 119.72(12) . . ?
C2 N2 Ru1 112.36(12) . . ?
C12 N3 C8 119.25(16) . . ?
C12 N3 Ru1 129.67(14) . . ?
C8 N3 Ru1 110.93(11) . . ?
C18 N4 C14 119.13(17) . . ?
C18 N4 Ru1 129.62(14) . . ?
C14 N4 Ru1 111.18(12) . . ?
C21 N5 C23 106.39(15) . . ?
C21 N5 Ru1 128.38(13) . . ?
C23 N5 Ru1 125.17(12) . . ?
O3 N6 Ru1 174.38(17) . . ?
C21 N7 C22 108.14(16) . . ?
C21 N7 H7A 125.9 . . ?
C22 N7 H7A 125.9 . . ?
C6 C1 C2 119.54(16) . . ?
C6 C1 N1 125.21(17) . . ?
C2 C1 N1 115.23(16) . . ?
C3 C2 C1 119.26(17) . . ?
C3 C2 N2 124.74(18) . . ?
C1 C2 N2 116.00(15) . . ?
C2 C3 C4 120.81(19) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.02(17) . . ?
C5 C4 C19 121.43(18) . . ?
C3 C4 C19 118.5(2) . . ?
C4 C5 C6 119.51(17) . . ?
C4 C5 C20 120.93(18) . . ?
C6 C5 C20 119.56(19) . . ?
C1 C6 C5 120.86(18) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
O1 C7 N1 127.59(17) . . ?
O1 C7 C8 120.21(17) . . ?
N1 C7 C8 112.17(15) . . ?
N3 C8 C9 121.71(16) . . ?
N3 C8 C7 117.48(16) . . ?
C9 C8 C7 120.82(17) . . ?
C8 C9 C10 118.97(18) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C11 C10 C9 119.31(18) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 119.38(17) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
N3 C12 C11 121.35(19) . . ?
N3 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
O2 C13 N2 127.88(17) . . ?
O2 C13 C14 120.83(17) . . ?
N2 C13 C14 111.29(15) . . ?
N4 C14 C15 121.70(17) . . ?
N4 C14 C13 118.03(16) . . ?
C15 C14 C13 120.27(17) . . ?
C14 C15 C16 119.09(19) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C17 C16 C15 119.1(2) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 119.26(19) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
N4 C18 C17 121.65(19) . . ?
N4 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C20 H20A 109.5 . . ?
C5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 N7 110.63(16) . . ?
N5 C21 H21A 124.7 . . ?
N7 C21 H21A 124.7 . . ?
C23 C22 N7 106.32(17) . . ?
C23 C22 H22A 126.8 . . ?
N7 C22 H22A 126.8 . . ?
C22 C23 N5 108.52(16) . . ?
C22 C23 H23A 125.7 . . ?
N5 C23 H23A 125.7 . . ?
F1 B1 F2 120.3(4) . . ?
F1 B1 F4 103.5(4) . . ?
F2 B1 F4 102.4(4) . . ?
F1 B1 F3 108.5(4) . . ?
F2 B1 F3 105.8(3) . . ?
F4 B1 F3 116.8(5) . . ?
F2 B1B F4B 102.4(5) . . ?
F2 B1B F1 115.7(5) . . ?
F4B B1B F1 101.6(5) . . ?
F2 B1B F3 108.8(5) . . ?
F4B B1B F3 125.0(6) . . ?
F1 B1B F3 103.9(4) . . ?
N8 C24 C25 178.1(9) . . ?
C24 C25 C25 145.6(9) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        31.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.090