# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H18 Mn N4 O3, Br'

_chemical_formula_sum            'C21 H18 Br Mn N4 O3'
_chemical_formula_weight         509.24

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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.5855(6)
_cell_length_b                   11.0905(6)
_cell_length_c                   15.6260(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8910(10)
_cell_angle_gamma                90.00
_cell_volume                     2075.60(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ****
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.79

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a polyimide microloop (MicroMounts of MiTeGen) and transferred to
stream of cold nitrogen (Oxford Cryostream 700). 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            31751
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.82
_reflns_number_total             4426
_reflns_number_gt                4030
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0378P)²+1.2200P] where P=(Fo²+2Fc²)/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         4426
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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
Mn1 Mn 0.72323(2) 0.61879(2) 0.338379(17) 0.01212(7) Uani 1 1 d . . .
O1 O 0.58988(12) 0.54580(13) 0.15600(9) 0.0287(3) Uani 1 1 d . . .
C1 C 0.63854(14) 0.57419(15) 0.22776(12) 0.0182(3) Uani 1 1 d . . .
Br1 Br 0.262914(14) 0.611615(15) 0.188935(11) 0.01900(7) Uani 1 1 d . . .
O2 O 0.86111(11) 0.40573(11) 0.32939(9) 0.0233(3) Uani 1 1 d . . .
C2 C 0.81247(13) 0.49008(15) 0.33618(11) 0.0161(3) Uani 1 1 d . . .
O3 O 0.84800(10) 0.76010(12) 0.24077(9) 0.0254(3) Uani 1 1 d . . .
C3 C 0.80117(14) 0.70877(14) 0.28158(11) 0.0166(3) Uani 1 1 d . . .
N11 N 0.81001(11) 0.68201(12) 0.46924(9) 0.0136(3) Uani 1 1 d . . .
C12 C 0.93450(13) 0.66227(14) 0.50864(11) 0.0158(3) Uani 1 1 d . . .
H12A H 0.9605 0.7046 0.5672 0.019 Uiso 1 1 calc R . .
H12B H 0.9479 0.5751 0.5207 0.019 Uiso 1 1 calc R . .
C13 C 0.78950(13) 0.81515(14) 0.46497(11) 0.0155(3) Uani 1 1 d . . .
H13A H 0.8075 0.8483 0.5266 0.019 Uiso 1 1 calc R . .
H13B H 0.8383 0.8550 0.4344 0.019 Uiso 1 1 calc R . .
C14 C 0.75726(15) 0.62740(15) 0.53494(12) 0.0172(3) Uani 1 1 d . . .
H14A H 0.8171 0.5997 0.5888 0.021 Uiso 1 1 calc R . .
H14B H 0.7140 0.6905 0.5544 0.021 Uiso 1 1 calc R . .
C21 C 1.00489(13) 0.70377(15) 0.45159(11) 0.0157(3) Uani 1 1 d . . .
N22 N 1.02665(12) 0.62056(12) 0.39686(10) 0.0168(3) Uani 1 1 d . . .
C23 C 1.08842(14) 0.65424(15) 0.34501(12) 0.0188(3) Uani 1 1 d . . .
H23 H 1.1035 0.5960 0.3057 0.023 Uiso 1 1 calc R . .
C24 C 1.13183(14) 0.76915(16) 0.34524(13) 0.0213(4) Uani 1 1 d . . .
H24 H 1.1742 0.7894 0.3064 0.026 Uiso 1 1 calc R . .
C25 C 1.11158(15) 0.85355(16) 0.40367(13) 0.0222(4) Uani 1 1 d . . .
H25 H 1.1409 0.9329 0.4065 0.027 Uiso 1 1 calc R . .
C26 C 1.04778(14) 0.82004(15) 0.45786(12) 0.0195(3) Uani 1 1 d . . .
H26 H 1.0335 0.8761 0.4990 0.023 Uiso 1 1 calc R . .
C31 C 0.66990(13) 0.83944(15) 0.41453(11) 0.0159(3) Uani 1 1 d . . .
N32 N 0.62224(11) 0.75874(12) 0.34963(9) 0.0144(3) Uani 1 1 d . . .
C33 C 0.51454(14) 0.77497(15) 0.30056(11) 0.0174(3) Uani 1 1 d . . .
H33 H 0.4799 0.7175 0.2556 0.021 Uiso 1 1 calc R . .
C34 C 0.45288(15) 0.87249(15) 0.31356(12) 0.0202(4) Uani 1 1 d . . .
H34 H 0.3772 0.8819 0.2778 0.024 Uiso 1 1 calc R . .
C35 C 0.50264(15) 0.95631(16) 0.37929(13) 0.0230(4) Uani 1 1 d . . .
H35 H 0.4621 1.0248 0.3885 0.028 Uiso 1 1 calc R . .
C36 C 0.61256(15) 0.93894(16) 0.43158(13) 0.0216(4) Uani 1 1 d . . .
H36 H 0.6479 0.9941 0.4781 0.026 Uiso 1 1 calc R . .
C41 C 0.68141(13) 0.52324(14) 0.49680(11) 0.0159(3) Uani 1 1 d . . .
N42 N 0.64192(11) 0.51574(12) 0.40654(9) 0.0144(3) Uani 1 1 d . . .
C43 C 0.56430(14) 0.43085(15) 0.36940(12) 0.0178(3) Uani 1 1 d . . .
H43 H 0.5336 0.4279 0.3058 0.021 Uiso 1 1 calc R . .
C44 C 0.52811(15) 0.34854(16) 0.42032(13) 0.0219(4) Uani 1 1 d . . .
H44 H 0.4738 0.2896 0.3924 0.026 Uiso 1 1 calc R . .
C45 C 0.57241(16) 0.35333(16) 0.51301(13) 0.0233(4) Uani 1 1 d . . .
H45 H 0.5505 0.2959 0.5495 0.028 Uiso 1 1 calc R . .
C46 C 0.64931(14) 0.44284(16) 0.55239(12) 0.0201(4) Uani 1 1 d . . .
H46 H 0.6792 0.4488 0.6159 0.024 Uiso 1 1 calc R . .


_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
Mn1 C1 1.7991(18) . ?
Mn1 C3 1.8112(17) . ?
Mn1 C2 1.8231(17) . ?
Mn1 N42 2.0390(14) . ?
Mn1 N32 2.0476(13) . ?
Mn1 N11 2.1198(14) . ?
O1 C1 1.144(2) . ?
O2 C2 1.141(2) . ?
O3 C3 1.144(2) . ?
N11 C13 1.4970(19) . ?
N11 C14 1.510(2) . ?
N11 C12 1.513(2) . ?
C12 C21 1.509(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C31 1.493(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C41 1.501(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C21 N22 1.342(2) . ?
C21 C26 1.390(2) . ?
N22 C23 1.337(2) . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 N32 1.347(2) . ?
C31 C36 1.388(2) . ?
N32 C33 1.349(2) . ?
C33 C34 1.382(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 N42 1.346(2) . ?
C41 C46 1.389(2) . ?
N42 C43 1.352(2) . ?
C43 C44 1.377(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mn1 C3 86.04(7) . . ?
C1 Mn1 C2 87.32(8) . . ?
C3 Mn1 C2 89.58(7) . . ?
C1 Mn1 N42 95.94(7) . . ?
C3 Mn1 N42 177.48(7) . . ?
C2 Mn1 N42 88.96(6) . . ?
C1 Mn1 N32 95.21(7) . . ?
C3 Mn1 N32 93.92(6) . . ?
C2 Mn1 N32 175.82(6) . . ?
N42 Mn1 N32 87.46(5) . . ?
C1 Mn1 N11 174.48(7) . . ?
C3 Mn1 N11 95.41(6) . . ?
C2 Mn1 N11 98.01(6) . . ?
N42 Mn1 N11 82.76(5) . . ?
N32 Mn1 N11 79.39(5) . . ?
O1 C1 Mn1 176.24(15) . . ?
O2 C2 Mn1 174.39(15) . . ?
O3 C3 Mn1 175.21(15) . . ?
C13 N11 C14 108.66(12) . . ?
C13 N11 C12 107.68(12) . . ?
C14 N11 C12 106.37(12) . . ?
C13 N11 Mn1 104.63(9) . . ?
C14 N11 Mn1 108.62(10) . . ?
C12 N11 Mn1 120.46(10) . . ?
C21 C12 N11 115.98(13) . . ?
C21 C12 H12A 108.3 . . ?
N11 C12 H12A 108.3 . . ?
C21 C12 H12B 108.3 . . ?
N11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C31 C13 N11 109.48(13) . . ?
C31 C13 H13A 109.8 . . ?
N11 C13 H13A 109.8 . . ?
C31 C13 H13B 109.8 . . ?
N11 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C41 C14 N11 113.43(14) . . ?
C41 C14 H14A 108.9 . . ?
N11 C14 H14A 108.9 . . ?
C41 C14 H14B 108.9 . . ?
N11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N22 C21 C26 122.15(16) . . ?
N22 C21 C12 116.00(14) . . ?
C26 C21 C12 121.82(15) . . ?
C23 N22 C21 117.67(14) . . ?
N22 C23 C24 123.87(16) . . ?
N22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C25 C24 C23 118.10(16) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C26 118.71(16) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C21 119.44(16) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
N32 C31 C36 122.33(15) . . ?
N32 C31 C13 114.89(14) . . ?
C36 C31 C13 122.76(15) . . ?
C31 N32 C33 118.46(14) . . ?
C31 N32 Mn1 115.06(11) . . ?
C33 N32 Mn1 126.46(11) . . ?
N32 C33 C34 122.18(16) . . ?
N32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 119.22(16) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 119.06(16) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 118.72(17) . . ?
C35 C36 H36 120.6 . . ?
C31 C36 H36 120.6 . . ?
N42 C41 C46 122.07(16) . . ?
N42 C41 C14 116.66(14) . . ?
C46 C41 C14 121.18(16) . . ?
C41 N42 C43 118.56(14) . . ?
C41 N42 Mn1 115.45(11) . . ?
C43 N42 Mn1 125.33(12) . . ?
N42 C43 C44 122.48(17) . . ?
N42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 118.74(17) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 119.49(16) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 118.56(17) . . ?
C41 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?

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 Mn1 N11 C13 60.31(10) . . . . ?
C2 Mn1 N11 C13 150.64(10) . . . . ?
N42 Mn1 N11 C13 -121.44(10) . . . . ?
N32 Mn1 N11 C13 -32.68(9) . . . . ?
C3 Mn1 N11 C14 176.22(10) . . . . ?
C2 Mn1 N11 C14 -93.44(10) . . . . ?
N42 Mn1 N11 C14 -5.52(10) . . . . ?
N32 Mn1 N11 C14 83.23(10) . . . . ?
C3 Mn1 N11 C12 -60.87(12) . . . . ?
C2 Mn1 N11 C12 29.46(12) . . . . ?
N42 Mn1 N11 C12 117.38(11) . . . . ?
N32 Mn1 N11 C12 -153.86(12) . . . . ?
C13 N11 C12 C21 -66.93(17) . . . . ?
C14 N11 C12 C21 176.73(13) . . . . ?
Mn1 N11 C12 C21 52.75(17) . . . . ?
C14 N11 C13 C31 -73.22(16) . . . . ?
C12 N11 C13 C31 171.95(13) . . . . ?
Mn1 N11 C13 C31 42.66(14) . . . . ?
C13 N11 C14 C41 127.94(14) . . . . ?
C12 N11 C14 C41 -116.38(14) . . . . ?
Mn1 N11 C14 C41 14.66(15) . . . . ?
N11 C12 C21 N22 -92.59(17) . . . . ?
N11 C12 C21 C26 89.61(19) . . . . ?
C26 C21 N22 C23 -2.5(2) . . . . ?
C12 C21 N22 C23 179.73(14) . . . . ?
C21 N22 C23 C24 0.6(3) . . . . ?
N22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C24 C25 C26 C21 -0.7(3) . . . . ?
N22 C21 C26 C25 2.6(3) . . . . ?
C12 C21 C26 C25 -179.77(15) . . . . ?
N11 C13 C31 N32 -31.23(19) . . . . ?
N11 C13 C31 C36 150.16(16) . . . . ?
C36 C31 N32 C33 -0.9(2) . . . . ?
C13 C31 N32 C33 -179.50(14) . . . . ?
C36 C31 N32 Mn1 -179.36(13) . . . . ?
C13 C31 N32 Mn1 2.04(18) . . . . ?
C1 Mn1 N32 C31 -163.00(12) . . . . ?
C3 Mn1 N32 C31 -76.63(12) . . . . ?
N42 Mn1 N32 C31 101.26(12) . . . . ?
N11 Mn1 N32 C31 18.15(11) . . . . ?
C1 Mn1 N32 C33 18.68(14) . . . . ?
C3 Mn1 N32 C33 105.04(14) . . . . ?
N42 Mn1 N32 C33 -77.06(13) . . . . ?
N11 Mn1 N32 C33 -160.17(14) . . . . ?
C31 N32 C33 C34 1.4(2) . . . . ?
Mn1 N32 C33 C34 179.64(12) . . . . ?
N32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 -1.2(3) . . . . ?
C34 C35 C36 C31 1.7(3) . . . . ?
N32 C31 C36 C35 -0.6(3) . . . . ?
C13 C31 C36 C35 177.88(16) . . . . ?
N11 C14 C41 N42 -20.5(2) . . . . ?
N11 C14 C41 C46 162.84(14) . . . . ?
C46 C41 N42 C43 3.4(2) . . . . ?
C14 C41 N42 C43 -173.19(14) . . . . ?
C46 C41 N42 Mn1 -167.71(12) . . . . ?
C14 C41 N42 Mn1 15.66(17) . . . . ?
C1 Mn1 N42 C41 -179.97(12) . . . . ?
C2 Mn1 N42 C41 92.83(12) . . . . ?
N32 Mn1 N42 C41 -85.00(11) . . . . ?
N11 Mn1 N42 C41 -5.37(11) . . . . ?
C1 Mn1 N42 C43 9.56(14) . . . . ?
C2 Mn1 N42 C43 -77.64(14) . . . . ?
N32 Mn1 N42 C43 104.53(13) . . . . ?
N11 Mn1 N42 C43 -175.84(13) . . . . ?
C41 N42 C43 C44 -3.1(2) . . . . ?
Mn1 N42 C43 C44 167.15(12) . . . . ?
N42 C43 C44 C45 0.4(3) . . . . ?
C43 C44 C45 C46 2.0(3) . . . . ?
N42 C41 C46 C45 -1.2(2) . . . . ?
C14 C41 C46 C45 175.32(15) . . . . ?
C44 C45 C46 C41 -1.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 941933'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 N4 O2 Ru, 2(F6 P)'

_chemical_formula_sum            'C20 H18 F12 N4 O2 P2 Ru'
_chemical_formula_weight         737.39

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'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   11.967(6)
_cell_length_b                   13.361(7)
_cell_length_c                   15.789(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2525(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18820
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         26.02
_reflns_number_total             4897
_reflns_number_gt                3543
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0654P)²+6.6495P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_number_reflns         4897
_refine_ls_number_parameters     352
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_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 0.75644(6) 0.23095(5) 0.31284(4) 0.01440(18) Uani 1 1 d . . .
N1 N 0.6497(6) 0.3024(6) 0.2283(4) 0.0160(18) Uani 1 1 d . . .
O1 O 0.5783(6) 0.1811(5) 0.4444(4) 0.0258(16) Uani 1 1 d . . .
C1 C 0.6441(8) 0.2001(7) 0.3948(6) 0.018(2) Uani 1 1 d . . .
C2 C 0.8595(9) 0.1660(7) 0.3838(6) 0.019(2) Uani 1 1 d . . .
O2 O 0.9234(6) 0.1238(5) 0.4258(4) 0.0266(16) Uani 1 1 d . . .
F1_1 F 0.6787(5) 0.3893(4) 0.5333(3) 0.0290(14) Uani 1 1 d . . .
P1_1 P 0.7364(2) 0.33721(16) 0.61405(13) 0.0211(6) Uani 1 1 d . . .
F2_1 F 0.7939(4) 0.2843(4) 0.6941(3) 0.0284(13) Uani 1 1 d . . .
F3_1 F 0.6412(4) 0.2528(4) 0.6136(3) 0.0260(13) Uani 1 1 d . . .
F4_1 F 0.8312(5) 0.4207(4) 0.6143(4) 0.0335(14) Uani 1 1 d . . .
F5_1 F 0.6615(5) 0.4036(4) 0.6759(3) 0.0320(14) Uani 1 1 d . . .
F6_1 F 0.8104(4) 0.2689(4) 0.5517(3) 0.0278(12) Uani 1 1 d . . .
P1_2 P 0.1471(2) 0.6209(2) 0.55131(15) 0.0270(6) Uani 1 1 d . . .
F1_2 F 0.1712(6) 0.6700(5) 0.6412(4) 0.0574(14) Uani 1 1 d U . .
F2_2 F 0.1238(6) 0.5735(5) 0.4621(4) 0.0574(14) Uani 1 1 d U . .
F3_2 F 0.2508(7) 0.6812(5) 0.5137(4) 0.0551(12) Uani 1 1 d U . .
F4_2 F 0.2315(6) 0.5327(5) 0.5742(4) 0.0551(13) Uani 1 1 d U . .
F5_2 F 0.0449(6) 0.5622(6) 0.5931(4) 0.0551(12) Uani 1 1 d U . .
F6_2 F 0.0622(6) 0.7081(5) 0.5294(4) 0.0551(13) Uani 1 1 d U . .
N1_3 N 0.7754(6) 0.3774(5) 0.3560(4) 0.0195(19) Uani 1 1 d . . .
C2_3 C 0.8591(8) 0.4159(7) 0.4026(5) 0.024(2) Uani 1 1 d . . .
H2_3 H 0.9144 0.3724 0.4251 0.028 Uiso 1 1 calc R . .
C3_3 C 0.8665(10) 0.5184(8) 0.4188(6) 0.033(3) Uani 1 1 d U . .
H3_3 H 0.9260 0.5448 0.4518 0.040 Uiso 1 1 calc R . .
C4_3 C 0.7869(8) 0.5796(8) 0.3863(6) 0.033(3) Uani 1 1 d U . .
H4_3 H 0.7897 0.6495 0.3971 0.039 Uiso 1 1 calc R . .
C5_3 C 0.7030(9) 0.5408(7) 0.3380(6) 0.030(2) Uani 1 1 d U . .
H5_3 H 0.6481 0.5843 0.3148 0.036 Uiso 1 1 calc R . .
C6_3 C 0.6966(8) 0.4412(6) 0.3226(6) 0.022(2) Uani 1 1 d . . .
C7_3 C 0.6040(8) 0.3925(7) 0.2754(6) 0.022(2) Uani 1 1 d . . .
H7A_3 H 0.5710 0.4406 0.2347 0.026 Uiso 1 1 calc R . .
H7B_3 H 0.5449 0.3712 0.3153 0.026 Uiso 1 1 calc R . .
N1_4 N 0.8739(6) 0.2743(6) 0.2215(4) 0.0140(16) Uani 1 1 d . . .
C2_4 C 0.9842(7) 0.2646(7) 0.2275(6) 0.022(2) Uani 1 1 d . . .
H2_4 H 1.0136 0.2229 0.2708 0.027 Uiso 1 1 calc R . .
C3_4 C 1.0583(8) 0.3121(7) 0.1738(6) 0.027(2) Uani 1 1 d . . .
H3_4 H 1.1365 0.3019 0.1798 0.032 Uiso 1 1 calc R . .
C4_4 C 1.0176(8) 0.3745(7) 0.1113(6) 0.024(2) Uani 1 1 d . . .
H4_4 H 1.0667 0.4100 0.0747 0.029 Uiso 1 1 calc R . .
C5_4 C 0.9037(8) 0.3837(7) 0.1038(6) 0.022(2) Uani 1 1 d . . .
H5_4 H 0.8730 0.4257 0.0611 0.026 Uiso 1 1 calc R . .
C6_4 C 0.8330(7) 0.3315(6) 0.1584(5) 0.014(2) Uani 1 1 d . . .
C7_4 C 0.7084(8) 0.3356(8) 0.1488(5) 0.021(2) Uani 1 1 d . . .
H7A_4 H 0.6855 0.2919 0.1012 0.025 Uiso 1 1 calc R . .
H7B_4 H 0.6855 0.4049 0.1350 0.025 Uiso 1 1 calc R . .
N1_5 N 0.7119(6) 0.1105(5) 0.2375(4) 0.0176(18) Uani 1 1 d . . .
C2_5 C 0.7666(10) 0.0243(6) 0.2282(5) 0.028(3) Uani 1 1 d . . .
H2_5 H 0.8296 0.0108 0.2630 0.034 Uiso 1 1 calc R . .
C3_5 C 0.7332(10) -0.0464(7) 0.1685(6) 0.034(2) Uani 1 1 d U . .
H3_5 H 0.7728 -0.1077 0.1631 0.041 Uiso 1 1 calc R . .
C4_5 C 0.6461(10) -0.0278(8) 0.1193(7) 0.035(3) Uani 1 1 d U . .
H4_5 H 0.6232 -0.0760 0.0786 0.042 Uiso 1 1 calc R . .
C5_5 C 0.5885(9) 0.0610(8) 0.1267(6) 0.033(3) Uani 1 1 d U . .
H5_5 H 0.5270 0.0751 0.0906 0.039 Uiso 1 1 calc R . .
C6_5 C 0.6220(7) 0.1301(7) 0.1883(6) 0.021(2) Uani 1 1 d . . .
C7_5 C 0.5619(8) 0.2251(7) 0.2061(5) 0.023(2) Uani 1 1 d U . .
H7A_5 H 0.5094 0.2161 0.2539 0.028 Uiso 1 1 calc R . .
H7B_5 H 0.5190 0.2467 0.1557 0.028 Uiso 1 1 calc R . .


_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 C2 1.878(11) . ?
Ru1 C1 1.911(10) . ?
Ru1 N1_5 2.072(7) . ?
Ru1 N1 2.080(7) . ?
Ru1 N1_3 2.084(7) . ?
Ru1 N1_4 2.095(7) . ?
N1 C7_4 1.505(11) . ?
N1 C7_5 1.513(11) . ?
N1 C7_3 1.517(11) . ?
O1 C1 1.139(10) . ?
C2 O2 1.159(11) . ?
F1_1 P1_1 1.608(5) . ?
P1_1 F4_1 1.591(6) . ?
P1_1 F5_1 1.595(6) . ?
P1_1 F3_1 1.603(5) . ?
P1_1 F2_1 1.604(5) . ?
P1_1 F6_1 1.609(5) . ?
P1_2 F2_2 1.569(7) . ?
P1_2 F6_2 1.585(7) . ?
P1_2 F1_2 1.590(7) . ?
P1_2 F4_2 1.593(7) . ?
P1_2 F3_2 1.594(8) . ?
P1_2 F5_2 1.596(8) . ?
N1_3 C2_3 1.345(12) . ?
N1_3 C6_3 1.376(11) . ?
C2_3 C3_3 1.396(14) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.356(14) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.363(13) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.356(13) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.486(13) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
N1_4 C2_4 1.330(11) . ?
N1_4 C6_4 1.348(11) . ?
C2_4 C3_4 1.381(13) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.381(14) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.373(13) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.395(12) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.500(13) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
N1_5 C2_5 1.333(11) . ?
N1_5 C6_5 1.352(11) . ?
C2_5 C3_5 1.394(13) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.324(15) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.378(16) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.400(13) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.486(13) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7B_5 0.9900 . ?

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
C2 Ru1 C1 87.6(4) . . ?
C2 Ru1 N1_5 98.8(3) . . ?
C1 Ru1 N1_5 92.3(3) . . ?
C2 Ru1 N1 176.4(4) . . ?
C1 Ru1 N1 95.8(3) . . ?
N1_5 Ru1 N1 80.2(3) . . ?
C2 Ru1 N1_3 99.6(3) . . ?
C1 Ru1 N1_3 93.3(3) . . ?
N1_5 Ru1 N1_3 161.0(3) . . ?
N1 Ru1 N1_3 81.2(3) . . ?
C2 Ru1 N1_4 95.6(3) . . ?
C1 Ru1 N1_4 176.0(4) . . ?
N1_5 Ru1 N1_4 89.5(3) . . ?
N1 Ru1 N1_4 81.0(3) . . ?
N1_3 Ru1 N1_4 83.8(3) . . ?
C7_4 N1 C7_5 109.4(6) . . ?
C7_4 N1 C7_3 110.0(7) . . ?
C7_5 N1 C7_3 113.9(7) . . ?
C7_4 N1 Ru1 112.5(6) . . ?
C7_5 N1 Ru1 105.2(6) . . ?
C7_3 N1 Ru1 105.7(5) . . ?
O1 C1 Ru1 179.0(9) . . ?
O2 C2 Ru1 178.0(8) . . ?
F4_1 P1_1 F5_1 90.5(3) . . ?
F4_1 P1_1 F3_1 179.8(4) . . ?
F5_1 P1_1 F3_1 89.7(3) . . ?
F4_1 P1_1 F2_1 90.1(3) . . ?
F5_1 P1_1 F2_1 90.2(3) . . ?
F3_1 P1_1 F2_1 89.9(3) . . ?
F4_1 P1_1 F1_1 90.3(3) . . ?
F5_1 P1_1 F1_1 90.2(3) . . ?
F3_1 P1_1 F1_1 89.8(3) . . ?
F2_1 P1_1 F1_1 179.5(3) . . ?
F4_1 P1_1 F6_1 90.4(3) . . ?
F5_1 P1_1 F6_1 179.1(3) . . ?
F3_1 P1_1 F6_1 89.4(3) . . ?
F2_1 P1_1 F6_1 89.8(3) . . ?
F1_1 P1_1 F6_1 89.8(3) . . ?
F2_2 P1_2 F6_2 89.2(4) . . ?
F2_2 P1_2 F1_2 179.4(4) . . ?
F6_2 P1_2 F1_2 90.4(4) . . ?
F2_2 P1_2 F4_2 91.1(4) . . ?
F6_2 P1_2 F4_2 179.3(4) . . ?
F1_2 P1_2 F4_2 89.3(4) . . ?
F2_2 P1_2 F3_2 90.5(4) . . ?
F6_2 P1_2 F3_2 92.6(4) . . ?
F1_2 P1_2 F3_2 89.0(4) . . ?
F4_2 P1_2 F3_2 88.0(4) . . ?
F2_2 P1_2 F5_2 92.1(4) . . ?
F6_2 P1_2 F5_2 87.7(4) . . ?
F1_2 P1_2 F5_2 88.5(4) . . ?
F4_2 P1_2 F5_2 91.7(4) . . ?
F3_2 P1_2 F5_2 177.4(4) . . ?
C2_3 N1_3 C6_3 118.8(8) . . ?
C2_3 N1_3 Ru1 128.3(7) . . ?
C6_3 N1_3 Ru1 112.4(6) . . ?
N1_3 C2_3 C3_3 121.5(10) . . ?
N1_3 C2_3 H2_3 119.2 . . ?
C3_3 C2_3 H2_3 119.2 . . ?
C4_3 C3_3 C2_3 118.5(10) . . ?
C4_3 C3_3 H3_3 120.7 . . ?
C2_3 C3_3 H3_3 120.7 . . ?
C3_3 C4_3 C5_3 120.0(10) . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 121.0(10) . . ?
C6_3 C5_3 H5_3 119.5 . . ?
C4_3 C5_3 H5_3 119.5 . . ?
C5_3 C6_3 N1_3 120.1(9) . . ?
C5_3 C6_3 C7_3 124.2(9) . . ?
N1_3 C6_3 C7_3 115.6(8) . . ?
C6_3 C7_3 N1 108.9(7) . . ?
C6_3 C7_3 H7A_3 109.9 . . ?
N1 C7_3 H7A_3 109.9 . . ?
C6_3 C7_3 H7B_3 109.9 . . ?
N1 C7_3 H7B_3 109.9 . . ?
H7A_3 C7_3 H7B_3 108.3 . . ?
C2_4 N1_4 C6_4 117.9(8) . . ?
C2_4 N1_4 Ru1 126.2(6) . . ?
C6_4 N1_4 Ru1 114.9(6) . . ?
N1_4 C2_4 C3_4 123.3(9) . . ?
N1_4 C2_4 H2_4 118.3 . . ?
C3_4 C2_4 H2_4 118.3 . . ?
C2_4 C3_4 C4_4 119.3(9) . . ?
C2_4 C3_4 H3_4 120.4 . . ?
C4_4 C3_4 H3_4 120.4 . . ?
C5_4 C4_4 C3_4 117.8(9) . . ?
C5_4 C4_4 H4_4 121.1 . . ?
C3_4 C4_4 H4_4 121.1 . . ?
C4_4 C5_4 C6_4 120.3(9) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
N1_4 C6_4 C5_4 121.3(8) . . ?
N1_4 C6_4 C7_4 117.2(8) . . ?
C5_4 C6_4 C7_4 121.5(8) . . ?
C6_4 C7_4 N1 111.7(8) . . ?
C6_4 C7_4 H7A_4 109.3 . . ?
N1 C7_4 H7A_4 109.3 . . ?
C6_4 C7_4 H7B_4 109.3 . . ?
N1 C7_4 H7B_4 109.3 . . ?
H7A_4 C7_4 H7B_4 107.9 . . ?
C2_5 N1_5 C6_5 119.7(8) . . ?
C2_5 N1_5 Ru1 127.4(7) . . ?
C6_5 N1_5 Ru1 112.6(6) . . ?
N1_5 C2_5 C3_5 121.3(10) . . ?
N1_5 C2_5 H2_5 119.4 . . ?
C3_5 C2_5 H2_5 119.4 . . ?
C4_5 C3_5 C2_5 119.7(10) . . ?
C4_5 C3_5 H3_5 120.1 . . ?
C2_5 C3_5 H3_5 120.1 . . ?
C3_5 C4_5 C5_5 120.4(10) . . ?
C3_5 C4_5 H4_5 119.8 . . ?
C5_5 C4_5 H4_5 119.8 . . ?
C4_5 C5_5 C6_5 118.9(10) . . ?
C4_5 C5_5 H5_5 120.5 . . ?
C6_5 C5_5 H5_5 120.5 . . ?
N1_5 C6_5 C5_5 119.9(9) . . ?
N1_5 C6_5 C7_5 116.3(8) . . ?
C5_5 C6_5 C7_5 123.8(9) . . ?
C6_5 C7_5 N1 106.9(7) . . ?
C6_5 C7_5 H7A_5 110.3 . . ?
N1 C7_5 H7A_5 110.3 . . ?
C6_5 C7_5 H7B_5 110.3 . . ?
N1 C7_5 H7B_5 110.3 . . ?
H7A_5 C7_5 H7B_5 108.6 . . ?

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
C1 Ru1 N1 C7_4 -177.3(6) . . . . ?
N1_5 Ru1 N1 C7_4 -85.9(6) . . . . ?
N1_3 Ru1 N1 C7_4 90.3(6) . . . . ?
N1_4 Ru1 N1 C7_4 5.2(6) . . . . ?
C1 Ru1 N1 C7_5 -58.2(6) . . . . ?
N1_5 Ru1 N1 C7_5 33.1(5) . . . . ?
N1_3 Ru1 N1 C7_5 -150.7(5) . . . . ?
N1_4 Ru1 N1 C7_5 124.2(6) . . . . ?
C1 Ru1 N1 C7_3 62.6(6) . . . . ?
N1_5 Ru1 N1 C7_3 153.9(6) . . . . ?
N1_3 Ru1 N1 C7_3 -29.9(5) . . . . ?
N1_4 Ru1 N1 C7_3 -115.0(6) . . . . ?
C2 Ru1 N1_3 C2_3 16.6(8) . . . . ?
C1 Ru1 N1_3 C2_3 104.8(7) . . . . ?
N1_5 Ru1 N1_3 C2_3 -148.3(8) . . . . ?
N1 Ru1 N1_3 C2_3 -159.8(7) . . . . ?
N1_4 Ru1 N1_3 C2_3 -78.0(7) . . . . ?
C2 Ru1 N1_3 C6_3 -171.2(6) . . . . ?
C1 Ru1 N1_3 C6_3 -83.1(6) . . . . ?
N1_5 Ru1 N1_3 C6_3 23.9(12) . . . . ?
N1 Ru1 N1_3 C6_3 12.3(6) . . . . ?
N1_4 Ru1 N1_3 C6_3 94.1(6) . . . . ?
C6_3 N1_3 C2_3 C3_3 1.0(12) . . . . ?
Ru1 N1_3 C2_3 C3_3 172.7(7) . . . . ?
N1_3 C2_3 C3_3 C4_3 0.0(14) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.9(14) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.8(14) . . . . ?
C4_3 C5_3 C6_3 N1_3 0.2(14) . . . . ?
C4_3 C5_3 C6_3 C7_3 175.9(9) . . . . ?
C2_3 N1_3 C6_3 C5_3 -1.1(12) . . . . ?
Ru1 N1_3 C6_3 C5_3 -174.0(7) . . . . ?
C2_3 N1_3 C6_3 C7_3 -177.2(8) . . . . ?
Ru1 N1_3 C6_3 C7_3 9.8(9) . . . . ?
C5_3 C6_3 C7_3 N1 148.2(9) . . . . ?
N1_3 C6_3 C7_3 N1 -35.9(10) . . . . ?
C7_4 N1 C7_3 C6_3 -79.0(9) . . . . ?
C7_5 N1 C7_3 C6_3 157.8(7) . . . . ?
Ru1 N1 C7_3 C6_3 42.8(8) . . . . ?
C2 Ru1 N1_4 C2_4 -7.4(9) . . . . ?
N1_5 Ru1 N1_4 C2_4 -106.2(8) . . . . ?
N1 Ru1 N1_4 C2_4 173.7(8) . . . . ?
N1_3 Ru1 N1_4 C2_4 91.7(8) . . . . ?
C2 Ru1 N1_4 C6_4 -175.9(7) . . . . ?
N1_5 Ru1 N1_4 C6_4 85.3(7) . . . . ?
N1 Ru1 N1_4 C6_4 5.2(6) . . . . ?
N1_3 Ru1 N1_4 C6_4 -76.8(6) . . . . ?
C6_4 N1_4 C2_4 C3_4 1.7(14) . . . . ?
Ru1 N1_4 C2_4 C3_4 -166.5(7) . . . . ?
N1_4 C2_4 C3_4 C4_4 1.2(15) . . . . ?
C2_4 C3_4 C4_4 C5_4 -2.2(14) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.4(14) . . . . ?
C2_4 N1_4 C6_4 C5_4 -3.5(13) . . . . ?
Ru1 N1_4 C6_4 C5_4 166.0(7) . . . . ?
C2_4 N1_4 C6_4 C7_4 175.6(9) . . . . ?
Ru1 N1_4 C6_4 C7_4 -14.9(11) . . . . ?
C4_4 C5_4 C6_4 N1_4 2.5(14) . . . . ?
C4_4 C5_4 C6_4 C7_4 -176.6(9) . . . . ?
N1_4 C6_4 C7_4 N1 18.9(13) . . . . ?
C5_4 C6_4 C7_4 N1 -161.9(8) . . . . ?
C7_5 N1 C7_4 C6_4 -130.2(9) . . . . ?
C7_3 N1 C7_4 C6_4 103.9(10) . . . . ?
Ru1 N1 C7_4 C6_4 -13.7(10) . . . . ?
C2 Ru1 N1_5 C2_5 -17.3(8) . . . . ?
C1 Ru1 N1_5 C2_5 -105.3(8) . . . . ?
N1 Ru1 N1_5 C2_5 159.2(8) . . . . ?
N1_3 Ru1 N1_5 C2_5 147.6(8) . . . . ?
N1_4 Ru1 N1_5 C2_5 78.3(7) . . . . ?
C2 Ru1 N1_5 C6_5 168.9(6) . . . . ?
C1 Ru1 N1_5 C6_5 81.0(6) . . . . ?
N1 Ru1 N1_5 C6_5 -14.6(5) . . . . ?
N1_3 Ru1 N1_5 C6_5 -26.2(12) . . . . ?
N1_4 Ru1 N1_5 C6_5 -95.5(6) . . . . ?
C6_5 N1_5 C2_5 C3_5 0.2(13) . . . . ?
Ru1 N1_5 C2_5 C3_5 -173.2(6) . . . . ?
N1_5 C2_5 C3_5 C4_5 0.5(14) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.1(15) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.4(15) . . . . ?
C2_5 N1_5 C6_5 C5_5 -1.5(12) . . . . ?
Ru1 N1_5 C6_5 C5_5 172.8(7) . . . . ?
C2_5 N1_5 C6_5 C7_5 176.6(8) . . . . ?
Ru1 N1_5 C6_5 C7_5 -9.1(9) . . . . ?
C4_5 C5_5 C6_5 N1_5 2.2(13) . . . . ?
C4_5 C5_5 C6_5 C7_5 -175.8(9) . . . . ?
N1_5 C6_5 C7_5 N1 37.5(10) . . . . ?
C5_5 C6_5 C7_5 N1 -144.5(8) . . . . ?
C7_4 N1 C7_5 C6_5 75.4(9) . . . . ?
C7_3 N1 C7_5 C6_5 -161.0(7) . . . . ?
Ru1 N1 C7_5 C6_5 -45.8(7) . . . . ?



_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.156

# start Validation Reply Form
_vrf_PLAT231_tsk048              
;
PROBLEM: Hirshfeld Test (Solvent)   P2#    --  F7#     ..       16.5 su  
PROBLEM: Hirshfeld Test (Solvent)   P2#    --  F8#     ..       16.5 su
PROBLEM: Hirshfeld Test (Solvent)   P2#    --  F9#     ..       11.0 su
PROBLEM: Hirshfeld Test (Solvent)   P2#    --  F10#    ..       13.0 su
PROBLEM: Hirshfeld Test (Solvent)   P2#    --  F11#    ..       11.0 su   
PROBLEM: Hirshfeld Test (Solvent)   P2#    --  F12#    ..       13.0 su
RESPONSE: These alerts are generated because of the rotationary and 
translational vibration of the PF6 molecule.
;
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 941934'
