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

#######################################################################
#
#                 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_mnru

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H8 Br K0.63 Mn O10.38 Ru'
_chemical_formula_sum            'C2 H8 Br K0.63 Mn O10.38 Ru'
_chemical_formula_weight         458.44

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'
Br Br -0.2901 2.4595 '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'
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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 42/mbc'
_symmetry_space_group_name_Hall  '-P 4c 2ab'

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

_cell_length_a                   11.9037(17)
_cell_length_b                   11.9037(17)
_cell_length_c                   16.046(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2273.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1751
_exptl_absorpt_coefficient_mu    6.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3053
_exptl_absorpt_correction_T_max  0.4555
_exptl_absorpt_process_details   sadab

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'APEX II CCD'
_diffrn_measurement_method       'ω-π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17439
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         25.04
_reflns_number_total             1047
_reflns_number_gt                962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0556P)²+19.4180P] 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         1047
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.41026(6) 0.96676(7) 0.0000 0.0184(3) Uani 1 2 d S . .
Mn1 Mn 0.73136(10) 0.76864(10) 0.2500 0.0285(4) Uani 1 2 d S . .
Br1 Br 0.19362(10) 0.89337(12) 0.0000 0.0411(4) Uani 1 2 d S . .
K1 K 0.5000 0.5000 0.3399(6) 0.118(4) Uani 0.532(10) 2 d SP . .
O6 O 0.5000 0.5000 0.3399(6) 0.118(4) Uani 0.532(10) 2 d SP . .
C1 C 0.5528(6) 0.8552(6) 0.1218(5) 0.0245(16) Uani 1 1 d . . .
O1 O 0.4516(4) 0.8543(4) 0.0904(3) 0.0257(11) Uani 1 1 d . . .
O2 O 0.6286(4) 0.9213(4) 0.0909(3) 0.0268(12) Uani 1 1 d . . .
O3 O 0.5746(4) 0.7921(5) 0.1831(3) 0.0329(13) Uani 1 1 d . . .
O4 O 0.6691(5) 0.6733(5) 0.3610(3) 0.0364(13) Uani 1 1 d . . .
H4A H 0.6433 0.7210 0.3954 0.044 Uiso 1 1 d R . .
H4C H 0.7259 0.6428 0.3838 0.044 Uiso 1 1 d R . .
O5 O 0.9048(5) 0.7618(6) 0.2939(4) 0.0503(17) Uani 1 1 d . . .
H5B H 0.9468 0.7952 0.2590 0.060 Uiso 1 1 d R . .
H5A H 0.9094 0.7943 0.3410 0.075 Uiso 1 1 d 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 0.0162(4) 0.0224(5) 0.0166(4) 0.000 0.000 -0.0006(3)
Mn1 0.0293(6) 0.0293(6) 0.0269(9) -0.0002(5) -0.0002(5) 0.0036(7)
Br1 0.0273(6) 0.0634(9) 0.0326(7) 0.000 0.000 -0.0136(6)
K1 0.118(6) 0.075(5) 0.161(8) 0.000 0.000 -0.040(4)
O6 0.118(6) 0.075(5) 0.161(8) 0.000 0.000 -0.040(4)
C1 0.019(4) 0.026(4) 0.029(4) 0.002(3) -0.001(3) 0.002(3)
O1 0.019(3) 0.031(3) 0.027(3) 0.011(2) -0.004(2) -0.003(2)
O2 0.021(3) 0.032(3) 0.028(3) 0.011(2) -0.001(2) 0.000(2)
O3 0.026(3) 0.045(3) 0.028(3) 0.017(3) -0.004(2) -0.002(3)
O4 0.041(3) 0.036(3) 0.032(3) -0.001(3) 0.006(3) 0.012(3)
O5 0.034(3) 0.086(5) 0.031(3) 0.002(3) -0.007(3) 0.007(3)

_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 O2 2.030(5) 3_675 ?
Ru1 O2 2.030(5) 9_675 ?
Ru1 O1 2.034(5) 11 ?
Ru1 O1 2.034(5) . ?
Ru1 Ru1 2.2783(16) 9_675 ?
Ru1 Br1 2.7228(14) . ?
Mn1 O3 2.171(5) 8_665 ?
Mn1 O3 2.171(5) . ?
Mn1 O5 2.183(6) . ?
Mn1 O5 2.183(6) 8_665 ?
Mn1 O4 2.237(5) . ?
Mn1 O4 2.238(6) 8_665 ?
Br1 K1 3.678(7) 14_675 ?
Br1 K1 3.678(7) 6_455 ?
K1 O6 2.884(18) 10_566 ?
K1 K1 2.884(18) 10_566 ?
K1 O4 2.902(6) . ?
K1 O4 2.902(6) 3_665 ?
K1 O5 3.141(8) 15_575 ?
K1 O5 3.141(8) 13_755 ?
K1 Br1 3.678(7) 6_455 ?
K1 Br1 3.678(7) 14_766 ?
C1 O3 1.265(9) . ?
C1 O2 1.295(9) . ?
C1 O1 1.306(8) . ?
O2 Ru1 2.030(5) 9_675 ?
O4 H4A 0.8501 . ?
O4 H4C 0.8499 . ?
O5 K1 3.141(8) 13_765 ?
O5 H5B 0.8500 . ?
O5 H5A 0.8499 . ?

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
O2 Ru1 O2 91.9(3) 3_675 9_675 ?
O2 Ru1 O1 179.1(2) 3_675 11 ?
O2 Ru1 O1 88.6(2) 9_675 11 ?
O2 Ru1 O1 88.6(2) 3_675 . ?
O2 Ru1 O1 179.1(2) 9_675 . ?
O1 Ru1 O1 90.9(3) 11 . ?
O2 Ru1 Ru1 89.19(14) 3_675 9_675 ?
O2 Ru1 Ru1 89.19(14) 9_675 9_675 ?
O1 Ru1 Ru1 90.10(14) 11 9_675 ?
O1 Ru1 Ru1 90.10(14) . 9_675 ?
O2 Ru1 Br1 89.69(14) 3_675 . ?
O2 Ru1 Br1 89.69(14) 9_675 . ?
O1 Ru1 Br1 91.03(14) 11 . ?
O1 Ru1 Br1 91.03(14) . . ?
Ru1 Ru1 Br1 178.39(6) 9_675 . ?
O3 Mn1 O3 91.4(3) 8_665 . ?
O3 Mn1 O5 89.6(2) 8_665 . ?
O3 Mn1 O5 167.8(2) . . ?
O3 Mn1 O5 167.8(2) 8_665 8_665 ?
O3 Mn1 O5 89.6(2) . 8_665 ?
O5 Mn1 O5 91.9(4) . 8_665 ?
O3 Mn1 O4 90.0(2) 8_665 . ?
O3 Mn1 O4 100.0(2) . . ?
O5 Mn1 O4 92.1(2) . . ?
O5 Mn1 O4 77.9(2) 8_665 . ?
O3 Mn1 O4 100.0(2) 8_665 8_665 ?
O3 Mn1 O4 90.0(2) . 8_665 ?
O5 Mn1 O4 77.9(2) . 8_665 ?
O5 Mn1 O4 92.1(2) 8_665 8_665 ?
O4 Mn1 O4 165.7(3) . 8_665 ?
Ru1 Br1 K1 118.87(6) . 14_675 ?
Ru1 Br1 K1 118.87(6) . 6_455 ?
K1 Br1 K1 88.6(2) 14_675 6_455 ?
O6 K1 K1 0.0 10_566 10_566 ?
O6 K1 O4 96.7(2) 10_566 . ?
K1 K1 O4 96.7(2) 10_566 . ?
O6 K1 O4 96.7(2) 10_566 3_665 ?
K1 K1 O4 96.7(2) 10_566 3_665 ?
O4 K1 O4 166.6(4) . 3_665 ?
O6 K1 O5 76.4(2) 10_566 15_575 ?
K1 K1 O5 76.4(2) 10_566 15_575 ?
O4 K1 O5 68.65(15) . 15_575 ?
O4 K1 O5 114.76(16) 3_665 15_575 ?
O6 K1 O5 76.4(2) 10_566 13_755 ?
K1 K1 O5 76.4(2) 10_566 13_755 ?
O4 K1 O5 114.76(16) . 13_755 ?
O4 K1 O5 68.65(15) 3_665 13_755 ?
O5 K1 O5 152.9(4) 15_575 13_755 ?
O6 K1 Br1 134.32(10) 10_566 6_455 ?
K1 K1 Br1 134.32(10) 10_566 6_455 ?
O4 K1 Br1 73.29(16) . 6_455 ?
O4 K1 Br1 97.2(2) 3_665 6_455 ?
O5 K1 Br1 58.25(13) 15_575 6_455 ?
O5 K1 Br1 148.7(3) 13_755 6_455 ?
O6 K1 Br1 134.32(10) 10_566 14_766 ?
K1 K1 Br1 134.32(10) 10_566 14_766 ?
O4 K1 Br1 97.2(2) . 14_766 ?
O4 K1 Br1 73.29(16) 3_665 14_766 ?
O5 K1 Br1 148.7(3) 15_575 14_766 ?
O5 K1 Br1 58.25(13) 13_755 14_766 ?
Br1 K1 Br1 91.4(2) 6_455 14_766 ?
O3 C1 O2 121.0(6) . . ?
O3 C1 O1 118.9(6) . . ?
O2 C1 O1 120.1(7) . . ?
C1 O1 Ru1 119.5(5) . . ?
C1 O2 Ru1 120.9(4) . 9_675 ?
C1 O3 Mn1 129.6(5) . . ?
Mn1 O4 K1 119.8(3) . . ?
Mn1 O4 H4A 107.4 . . ?
K1 O4 H4A 107.4 . . ?
Mn1 O4 H4C 107.2 . . ?
K1 O4 H4C 107.3 . . ?
H4A O4 H4C 107.0 . . ?
Mn1 O5 K1 112.5(3) . 13_765 ?
Mn1 O5 H5B 109.0 . . ?
K1 O5 H5B 61.4 13_765 . ?
Mn1 O5 H5A 109.3 . . ?
K1 O5 H5A 50.1 13_765 . ?
H5B O5 H5A 109.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.137
_database_code_depnum_ccdc_archive 'CCDC 981894'
#######################################################################
#
#                 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_mnru-chain2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Br Mn O10 Ru, 3(O)'
_chemical_formula_sum            'C2 Br Mn O13 Ru'
_chemical_formula_weight         467.94

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   17.221(2)
_cell_length_b                   15.9645(18)
_cell_length_c                   11.0234(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.308(2)
_cell_angle_gamma                90.00
_cell_volume                     2761.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    4.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5652
_exptl_absorpt_correction_T_max  0.7553
_exptl_absorpt_process_details   sadab

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'APEX II CCD'
_diffrn_measurement_method       'ω-π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6735
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.05
_reflns_number_total             2532
_reflns_number_gt                2147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0681P)²+18.9115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2532
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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 0.45654(5) 0.0000 1.05431(7) 0.0198(2) Uani 1 2 d S . .
Ru2 Ru 0.01288(5) 0.0000 0.60974(7) 0.0173(2) Uani 1 2 d S . .
Mn1 Mn 0.24778(7) 0.23939(7) 0.74624(10) 0.0257(3) Uani 1 1 d . . .
Br1 Br 0.34672(8) 0.0000 1.17536(13) 0.0417(3) Uani 1 2 d S . .
Br2 Br 0.05325(8) 0.0000 0.87331(10) 0.0353(3) Uani 1 2 d S . .
C1 C 0.4055(5) 0.1182(4) 0.8346(7) 0.0255(15) Uani 1 1 d . . .
C2 C 0.1187(4) 0.1177(4) 0.5439(6) 0.0217(14) Uani 1 1 d . . .
O1 O 0.3846(3) 0.0894(3) 0.9271(5) 0.0280(11) Uani 1 1 d . . .
O2 O 0.3604(3) 0.1747(3) 0.7561(5) 0.0322(12) Uani 1 1 d . . .
O3 O 0.5292(3) -0.0890(3) 1.1791(5) 0.0286(11) Uani 1 1 d . . .
O4 O 0.1023(3) 0.0899(3) 0.6424(4) 0.0261(11) Uani 1 1 d . . .
O5 O 0.1747(3) 0.1731(3) 0.5647(5) 0.0314(12) Uani 1 1 d . . .
O6 O -0.0770(3) -0.0893(3) 0.5744(4) 0.0215(10) Uani 1 1 d . . .
O7 O 0.3245(4) 0.3082(4) 0.9222(6) 0.0496(16) Uani 1 1 d . . .
O8 O 0.2256(3) 0.1429(3) 0.8785(5) 0.0307(11) Uani 1 1 d . . .
O9 O 0.2622(4) 0.3444(3) 0.6275(5) 0.0398(13) Uani 1 1 d . . .
O10 O 0.1333(4) 0.3025(4) 0.7408(7) 0.0507(16) Uani 1 1 d . . .
O11 O 0.5719(4) 0.9002(4) 0.4656(4) 0.0484(17) Uani 1 1 d . . .
O12 O 0.5000 0.3222(6) 0.0000 0.057(2) Uani 1 2 d S . .
O13 O 0.9912(5) 0.7690(5) 0.7313(9) 0.090(3) Uani 1 1 d . . .
O14 O 0.8329(5) 0.0000 0.7609(8) 0.0410(19) Uani 1 2 d S . .

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 0.0207(4) 0.0208(4) 0.0212(4) 0.000 0.0120(3) 0.000
Ru2 0.0188(4) 0.0204(4) 0.0140(4) 0.000 0.0082(3) 0.000
Mn1 0.0267(6) 0.0286(6) 0.0246(6) -0.0022(4) 0.0132(5) -0.0008(5)
Br1 0.0504(7) 0.0343(6) 0.0605(8) 0.000 0.0432(7) 0.000
Br2 0.0438(7) 0.0451(6) 0.0190(5) 0.000 0.0151(5) 0.000
C1 0.028(4) 0.022(3) 0.027(4) -0.001(3) 0.011(3) -0.001(3)
C2 0.023(4) 0.024(3) 0.022(3) 0.000(3) 0.013(3) 0.000(3)
O1 0.030(3) 0.031(3) 0.030(3) 0.007(2) 0.019(2) 0.007(2)
O2 0.032(3) 0.034(3) 0.036(3) 0.009(2) 0.020(2) 0.010(2)
O3 0.027(3) 0.032(3) 0.034(3) 0.007(2) 0.019(2) 0.006(2)
O4 0.026(3) 0.032(3) 0.019(2) -0.005(2) 0.009(2) -0.011(2)
O5 0.035(3) 0.037(3) 0.026(3) -0.005(2) 0.015(2) -0.014(2)
O6 0.024(2) 0.025(2) 0.017(2) -0.0037(18) 0.010(2) -0.007(2)
O7 0.039(3) 0.070(4) 0.044(3) -0.026(3) 0.021(3) -0.014(3)
O8 0.033(3) 0.036(3) 0.026(3) 0.000(2) 0.014(2) 0.001(2)
O9 0.056(4) 0.033(3) 0.040(3) 0.000(2) 0.030(3) -0.011(3)
O10 0.044(4) 0.043(3) 0.076(5) -0.007(3) 0.037(3) 0.007(3)
O11 0.038(3) 0.102(5) 0.007(2) 0.008(3) 0.010(2) -0.004(3)
O12 0.043(5) 0.058(6) 0.067(6) 0.000 0.019(5) 0.000
O13 0.056(5) 0.077(5) 0.149(8) 0.070(5) 0.055(5) 0.019(4)
O14 0.041(5) 0.040(4) 0.050(5) 0.000 0.027(4) 0.000

_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 O3 2.014(5) 6 ?
Ru1 O3 2.014(5) . ?
Ru1 O1 2.027(5) 6 ?
Ru1 O1 2.027(5) . ?
Ru1 Ru1 2.2693(14) 5_657 ?
Ru1 Br1 2.7266(13) . ?
Ru2 O6 2.020(4) . ?
Ru2 O6 2.020(4) 6 ?
Ru2 O4 2.025(5) . ?
Ru2 O4 2.025(5) 6 ?
Ru2 Ru2 2.2729(14) 5_556 ?
Ru2 Br2 2.6949(12) . ?
Mn1 O7 2.146(6) . ?
Mn1 O5 2.152(5) . ?
Mn1 O2 2.161(5) . ?
Mn1 O10 2.192(6) . ?
Mn1 O9 2.203(5) . ?
Mn1 O8 2.260(5) . ?
C1 O2 1.270(8) . ?
C1 O3 1.284(8) 5_657 ?
C1 O1 1.296(8) . ?
C2 O5 1.258(8) . ?
C2 O6 1.285(8) 5_556 ?
C2 O4 1.307(8) . ?
O3 C1 1.284(8) 5_657 ?
O6 C2 1.285(8) 5_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
O3 Ru1 O3 89.7(3) 6 . ?
O3 Ru1 O1 179.10(19) 6 6 ?
O3 Ru1 O1 90.4(2) . 6 ?
O3 Ru1 O1 90.4(2) 6 . ?
O3 Ru1 O1 179.10(19) . . ?
O1 Ru1 O1 89.6(3) 6 . ?
O3 Ru1 Ru1 90.07(14) 6 5_657 ?
O3 Ru1 Ru1 90.07(14) . 5_657 ?
O1 Ru1 Ru1 89.03(13) 6 5_657 ?
O1 Ru1 Ru1 89.03(13) . 5_657 ?
O3 Ru1 Br1 91.52(14) 6 . ?
O3 Ru1 Br1 91.52(14) . . ?
O1 Ru1 Br1 89.37(13) 6 . ?
O1 Ru1 Br1 89.37(13) . . ?
Ru1 Ru1 Br1 177.75(6) 5_657 . ?
O6 Ru2 O6 89.8(3) . 6 ?
O6 Ru2 O4 179.19(17) . . ?
O6 Ru2 O4 90.00(19) 6 . ?
O6 Ru2 O4 90.00(19) . 6 ?
O6 Ru2 O4 179.19(17) 6 6 ?
O4 Ru2 O4 90.2(3) . 6 ?
O6 Ru2 Ru2 89.79(12) . 5_556 ?
O6 Ru2 Ru2 89.79(12) 6 5_556 ?
O4 Ru2 Ru2 89.43(13) . 5_556 ?
O4 Ru2 Ru2 89.43(13) 6 5_556 ?
O6 Ru2 Br2 92.58(12) . . ?
O6 Ru2 Br2 92.58(12) 6 . ?
O4 Ru2 Br2 88.21(13) . . ?
O4 Ru2 Br2 88.21(13) 6 . ?
Ru2 Ru2 Br2 176.65(6) 5_556 . ?
O7 Mn1 O5 177.0(2) . . ?
O7 Mn1 O2 89.6(2) . . ?
O5 Mn1 O2 88.9(2) . . ?
O7 Mn1 O10 90.1(2) . . ?
O5 Mn1 O10 91.5(2) . . ?
O2 Mn1 O10 178.3(2) . . ?
O7 Mn1 O9 88.3(2) . . ?
O5 Mn1 O9 89.3(2) . . ?
O2 Mn1 O9 94.3(2) . . ?
O10 Mn1 O9 87.4(2) . . ?
O7 Mn1 O8 88.3(2) . . ?
O5 Mn1 O8 94.31(18) . . ?
O2 Mn1 O8 91.62(19) . . ?
O10 Mn1 O8 86.7(2) . . ?
O9 Mn1 O8 173.1(2) . . ?
O2 C1 O3 119.8(6) . 5_657 ?
O2 C1 O1 119.9(6) . . ?
O3 C1 O1 120.3(6) 5_657 . ?
O5 C2 O6 120.0(6) . 5_556 ?
O5 C2 O4 120.0(6) . . ?
O6 C2 O4 120.1(6) 5_556 . ?
C1 O1 Ru1 120.3(4) . . ?
C1 O2 Mn1 131.1(4) . . ?
C1 O3 Ru1 120.3(4) 5_657 . ?
C2 O4 Ru2 120.1(4) . . ?
C2 O5 Mn1 128.7(4) . . ?
C2 O6 Ru2 120.6(4) 5_556 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.174
_database_code_depnum_ccdc_archive 'CCDC 981895'
