# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_publ_contact_author_name        'Kasper S. Pedersen'
_publ_contact_author_address     
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
_publ_contact_author_email       ksp@kiku.dk
_publ_section_title              
;
A Linear Single-Molecule Magnet Based on [Ru(CN)~6~]^3-^
;

loop_
_publ_author_name
_publ_author_address
'Kasper S. Pedersen'
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
'Magnus Schau-Magnussen'
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
'Jan Dreiser'
;
Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI,
Switzerland.
;
'Joscha Nehrkorn'
;
Physikalisches Institut, Universitat Freiburg, D-79104 Freiburg, Germany
;
'Maren Gysler'
;
Physikalisches Institut, Universitat Freiburg, D-79104 Freiburg, Germany
;
;
A.Schnegg
;
;
Institut fur Silizium-Photovoltaik, Helmholtz-Zentrum Berlin, D-12489 Berlin,
Germany
;
'Karsten Holldack'
;
Institut fur Methoden und Instrumente der Forschung mit Synchrotronstrahlung,
Helmholtz-Zentrum Berlin, D-12489 Berlin, Germany
;
'Oliver Waldmann'
;
Physikalisches Institut, Universitat Freiburg, D-79104 Freiburg, Germany
;
'H\/ogni Weihe'
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
'Stergios Piligkos'
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
;
P.L.W.Tregenna-Piggott
;
;
Deceased
;
'Jesper Bendix'
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
loop_
_publ_section_references
;
Coppens, P. (1970). Crystallographic Computing, edited by
F. R. Ahmed, S. R. Hall & C. P. Huber, pp 255-270. Copenhagen: Munksgaard.

Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003).
J. Appl. Cryst. 36, 220--229.

Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.

Nonius (1999). COLLECT. Nonius BV, Delft, The Netherlands.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

;
#-------------------------------------------------------------------------
data_MnRuMn
_database_code_depnum_ccdc_archive 'CCDC 806470'
#TrackingRef '- KSP-MnRuMn.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Tetraethylammonium
{bis[(N,N'-Bis(5-bromosalicylidene)ethylenediamine)(methanol)manganese(iii)]
\m-[hexacyanidoruthenate(iii)]}
;
_chemical_name_common            
;
Tetraethylammonium (bis((N,N'-Bis(5-
bromosalicylidene)ethylenediamine)(methanol)manganese(iii)) mu-
(hexacyanidoruthenate(iii)))
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 Br4 Mn2 N10 O6 Ru, C8 H20 N'
_chemical_formula_sum            'C48 H52 Br4 Mn2 N11 O6 Ru'
_chemical_formula_weight         1409.60

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'
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'
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           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.3004(16)
_cell_length_b                   15.5434(18)
_cell_length_c                   15.689(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.318(10)
_cell_angle_gamma                90.00
_cell_volume                     2711.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    122(1)
_cell_measurement_reflns_used    57348
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      32.11

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1398
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      122(1)
_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  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_reflns_number            130903
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         32.11
_reflns_number_total             9444
_reflns_number_gt                7878
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_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^)+(0.0152P)^2^+3.1455P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9444
_refine_ls_number_parameters     350
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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
Ru Ru 0.0000 0.5000 0.0000 0.01310(4) Uani 1 2 d S . .
C1 C -0.06412(15) 0.47625(12) 0.09836(12) 0.0164(3) Uani 1 1 d . . .
N1 N -0.09576(14) 0.45858(11) 0.15571(11) 0.0203(3) Uani 1 1 d . . .
C4 C 0.17219(17) 0.50260(13) 0.10634(13) 0.0216(3) Uani 1 1 d . . .
N4 N 0.26930(16) 0.50370(14) 0.16600(13) 0.0326(4) Uani 1 1 d . . .
C5 C -0.01346(19) 0.63067(13) 0.00986(13) 0.0227(4) Uani 1 1 d . . .
N5 N -0.0207(2) 0.70425(12) 0.01235(14) 0.0372(5) Uani 1 1 d . . .
Mn Mn -0.03319(2) 0.416691(16) 0.306602(18) 0.01230(5) Uani 1 1 d . . .
O1 O 0.04774(14) 0.37159(9) 0.45646(9) 0.0239(3) Uani 1 1 d D . .
H1 H 0.045(3) 0.3214(11) 0.467(2) 0.036 Uiso 1 1 d D . .
C10 C 0.13773(18) 0.41021(14) 0.53862(13) 0.0249(4) Uani 1 1 d . . .
H10A H 0.2171 0.4001 0.5399 0.030 Uiso 1 1 calc R . .
H10B H 0.1351 0.3848 0.5949 0.030 Uiso 1 1 calc R . .
H10C H 0.1230 0.4722 0.5376 0.030 Uiso 1 1 calc R . .
N2 N 0.11791(12) 0.38497(9) 0.29645(10) 0.0142(3) Uani 1 1 d . . .
O2 O 0.02586(11) 0.52749(8) 0.35160(9) 0.0168(2) Uani 1 1 d . . .
N3 N -0.06845(13) 0.29156(9) 0.27674(10) 0.0146(3) Uani 1 1 d . . .
O3 O -0.18458(11) 0.43481(8) 0.30710(9) 0.0176(2) Uani 1 1 d . . .
C2 C 0.10789(15) 0.30302(11) 0.24666(13) 0.0170(3) Uani 1 1 d . . .
H2A H 0.1887 0.2789 0.2625 0.020 Uiso 1 1 calc R . .
H2B H 0.0665 0.3118 0.1776 0.020 Uiso 1 1 calc R . .
C3 C 0.03576(15) 0.24249(11) 0.27873(13) 0.0177(3) Uani 1 1 d . . .
H3A H 0.0079 0.1922 0.2360 0.021 Uiso 1 1 calc R . .
H3B H 0.0860 0.2215 0.3434 0.021 Uiso 1 1 calc R . .
C11 C 0.13810(15) 0.55474(11) 0.38640(12) 0.0156(3) Uani 1 1 d . . .
C12 C 0.16844(17) 0.63012(12) 0.44192(13) 0.0198(3) Uani 1 1 d . . .
H12 H 0.1084 0.6586 0.4544 0.024 Uiso 1 1 calc R . .
C13 C 0.28335(17) 0.66328(12) 0.47835(14) 0.0218(3) Uani 1 1 d . . .
H13 H 0.3026 0.7131 0.5171 0.026 Uiso 1 1 calc R . .
C14 C 0.37156(16) 0.62355(12) 0.45815(13) 0.0205(3) Uani 1 1 d . . .
C15 C 0.34674(16) 0.54934(12) 0.40576(13) 0.0192(3) Uani 1 1 d . . .
H15 H 0.4076 0.5226 0.3930 0.023 Uiso 1 1 calc R . .
C16 C 0.23060(15) 0.51285(11) 0.37085(12) 0.0156(3) Uani 1 1 d . . .
C17 C 0.21337(15) 0.43140(11) 0.32264(12) 0.0157(3) Uani 1 1 d . . .
H17 H 0.2770 0.4106 0.3093 0.019 Uiso 1 1 calc R . .
Br1 Br 0.527964(17) 0.672441(13) 0.503130(16) 0.02750(5) Uani 1 1 d . . .
C21 C -0.27330(15) 0.38067(12) 0.28977(12) 0.0157(3) Uani 1 1 d . . .
C22 C -0.38129(16) 0.41297(12) 0.28902(13) 0.0193(3) Uani 1 1 d . . .
H22 H -0.3862 0.4720 0.3026 0.023 Uiso 1 1 calc R . .
C23 C -0.47980(16) 0.36033(14) 0.26892(13) 0.0219(4) Uani 1 1 d . . .
H23 H -0.5524 0.3837 0.2666 0.026 Uiso 1 1 calc R . .
C24 C -0.47247(16) 0.27310(14) 0.25208(14) 0.0234(4) Uani 1 1 d . . .
C25 C -0.36862(17) 0.23820(13) 0.25357(14) 0.0232(4) Uani 1 1 d . . .
H25 H -0.3645 0.1784 0.2428 0.028 Uiso 1 1 calc R . .
C26 C -0.26831(15) 0.29156(12) 0.27120(12) 0.0174(3) Uani 1 1 d . . .
C27 C -0.16412(15) 0.25158(12) 0.26799(12) 0.0174(3) Uani 1 1 d . . .
H27 H -0.1665 0.1911 0.2587 0.021 Uiso 1 1 calc R . .
Br2 Br -0.608692(19) 0.201490(17) 0.22362(2) 0.03870(6) Uani 1 1 d . . .
N6 N 0.5000 0.0000 0.5000 0.0209(4) Uani 1 2 d S . .
C30 C 0.5318(4) 0.0444(3) 0.4229(3) 0.0230(8) Uani 0.506(4) 1 d P A 1
H30A H 0.4589 0.0702 0.3728 0.028 Uiso 0.506(4) 1 calc PR A 1
H30B H 0.5652 0.0017 0.3938 0.028 Uiso 0.506(4) 1 calc PR A 1
C31 C 0.6289(3) 0.11711(16) 0.4757(3) 0.0535(9) Uani 1 1 d . A 1
H31A H 0.6526 0.1456 0.4305 0.080 Uiso 1 1 calc R A 1
H31B H 0.6998 0.0908 0.5259 0.080 Uiso 1 1 calc R A 1
H31C H 0.5941 0.1595 0.5031 0.080 Uiso 1 1 calc R A 1
C32 C 0.4052(3) -0.0649(2) 0.4451(3) 0.0201(8) Uani 0.494(4) 1 d P . 2
H32A H 0.4361 -0.1056 0.4122 0.024 Uiso 0.494(4) 1 calc PR A 2
H32B H 0.3331 -0.0358 0.3976 0.024 Uiso 0.494(4) 1 calc PR A 2
C40 C 0.6048(3) -0.0307(3) 0.5788(3) 0.0260(9) Uani 0.506(4) 1 d P A 3
H40A H 0.5816 -0.0529 0.6279 0.031 Uiso 0.506(4) 1 calc PR A 3
H40B H 0.6621 0.0173 0.6063 0.031 Uiso 0.506(4) 1 calc PR A 3
C41 C 0.6708(2) -0.10890(19) 0.5450(3) 0.0532(8) Uani 1 1 d . A 3
H41A H 0.7419 -0.1295 0.5996 0.080 Uiso 1 1 calc R A 3
H41B H 0.6951 -0.0866 0.4973 0.080 Uiso 1 1 calc R A 3
H41C H 0.6142 -0.1566 0.5181 0.080 Uiso 1 1 calc R A 3
C42 C 0.4410(4) 0.0725(3) 0.5363(3) 0.0235(9) Uani 0.494(4) 1 d P . 4
H42A H 0.4184 0.0484 0.5850 0.028 Uiso 0.494(4) 1 calc PR A 4
H42B H 0.4999 0.1192 0.5656 0.028 Uiso 0.494(4) 1 calc PR A 4

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
Ru 0.01666(8) 0.01254(8) 0.01208(8) 0.00086(6) 0.00803(6) 0.00251(6)
C1 0.0151(7) 0.0181(7) 0.0151(7) 0.0011(6) 0.0057(6) 0.0047(6)
N1 0.0174(7) 0.0272(8) 0.0170(7) 0.0043(6) 0.0080(6) 0.0040(6)
C4 0.0225(8) 0.0271(9) 0.0184(8) 0.0038(7) 0.0119(7) 0.0013(7)
N4 0.0228(8) 0.0519(12) 0.0235(8) 0.0082(8) 0.0103(7) 0.0002(8)
C5 0.0342(10) 0.0200(9) 0.0177(8) 0.0005(7) 0.0146(8) 0.0029(7)
N5 0.0667(14) 0.0190(8) 0.0294(10) -0.0009(7) 0.0239(10) 0.0061(9)
Mn 0.01193(10) 0.01280(11) 0.01384(11) -0.00047(9) 0.00710(9) -0.00001(8)
O1 0.0380(8) 0.0147(6) 0.0144(6) 0.0010(5) 0.0069(5) -0.0039(6)
C10 0.0243(9) 0.0326(10) 0.0151(8) 0.0004(7) 0.0058(7) -0.0048(8)
N2 0.0140(6) 0.0150(6) 0.0145(6) 0.0009(5) 0.0069(5) 0.0017(5)
O2 0.0151(5) 0.0142(5) 0.0234(6) -0.0017(5) 0.0103(5) -0.0016(4)
N3 0.0140(6) 0.0157(7) 0.0152(6) -0.0020(5) 0.0071(5) 0.0002(5)
O3 0.0156(5) 0.0179(6) 0.0234(6) -0.0025(5) 0.0123(5) -0.0010(4)
C2 0.0164(7) 0.0181(8) 0.0192(8) -0.0038(6) 0.0101(6) 0.0002(6)
C3 0.0158(7) 0.0161(8) 0.0227(8) -0.0041(6) 0.0095(6) 0.0002(6)
C11 0.0166(7) 0.0149(7) 0.0164(7) 0.0026(6) 0.0081(6) -0.0012(6)
C12 0.0211(8) 0.0163(8) 0.0234(9) -0.0019(7) 0.0111(7) -0.0015(6)
C13 0.0245(9) 0.0159(8) 0.0242(9) -0.0018(7) 0.0098(7) -0.0040(7)
C14 0.0165(7) 0.0190(8) 0.0230(9) 0.0032(7) 0.0054(6) -0.0050(6)
C15 0.0162(7) 0.0191(8) 0.0219(8) 0.0032(7) 0.0078(6) -0.0008(6)
C16 0.0152(7) 0.0157(8) 0.0164(7) 0.0018(6) 0.0073(6) -0.0010(6)
C17 0.0147(7) 0.0184(8) 0.0156(7) 0.0022(6) 0.0081(6) 0.0013(6)
Br1 0.01727(8) 0.02242(9) 0.03659(11) 0.00025(8) 0.00558(8) -0.00608(7)
C21 0.0155(7) 0.0207(8) 0.0127(7) 0.0006(6) 0.0076(6) 0.0001(6)
C22 0.0183(8) 0.0221(8) 0.0204(8) 0.0021(7) 0.0111(7) 0.0024(6)
C23 0.0153(8) 0.0326(10) 0.0203(8) 0.0030(7) 0.0100(7) 0.0029(7)
C24 0.0143(8) 0.0328(10) 0.0239(9) -0.0051(8) 0.0090(7) -0.0068(7)
C25 0.0178(8) 0.0257(9) 0.0277(9) -0.0081(7) 0.0113(7) -0.0063(7)
C26 0.0146(7) 0.0212(8) 0.0176(8) -0.0037(6) 0.0081(6) -0.0024(6)
C27 0.0176(7) 0.0168(8) 0.0182(8) -0.0044(6) 0.0081(6) -0.0020(6)
Br2 0.01983(10) 0.04573(14) 0.05529(15) -0.01827(11) 0.02062(10) -0.01488(9)
N6 0.0187(10) 0.0231(11) 0.0244(11) -0.0075(9) 0.0126(8) -0.0072(8)
C30 0.0277(19) 0.0233(18) 0.0231(18) -0.0010(14) 0.0157(15) -0.0039(14)
C31 0.0453(15) 0.0203(10) 0.120(3) -0.0076(14) 0.0589(18) -0.0100(10)
C32 0.0186(16) 0.0181(17) 0.0241(18) -0.0076(13) 0.0094(14) -0.0065(13)
C40 0.0181(17) 0.0262(19) 0.029(2) 0.0048(15) 0.0056(14) -0.0026(14)
C41 0.0216(11) 0.0467(16) 0.086(2) 0.0229(15) 0.0175(13) 0.0035(10)
C42 0.0222(18) 0.0216(18) 0.032(2) -0.0095(15) 0.0160(16) -0.0056(14)

_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
Ru C1 2.0447(17) . ?
Ru C1 2.0448(18) 3_565 ?
Ru C5 2.049(2) . ?
Ru C5 2.049(2) 3_565 ?
Ru C4 2.0613(19) . ?
Ru C4 2.0613(19) 3_565 ?
C1 N1 1.156(2) . ?
N1 Mn 2.2499(16) . ?
C4 N4 1.161(3) . ?
C5 N5 1.149(3) . ?
Mn O2 1.8850(13) . ?
Mn O3 1.8866(12) . ?
Mn N2 1.9940(14) . ?
Mn N3 2.0041(15) . ?
Mn O1 2.2380(14) . ?
O1 C10 1.424(2) . ?
O1 H1 0.799(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 C17 1.287(2) . ?
N2 C2 1.472(2) . ?
O2 C11 1.319(2) . ?
N3 C27 1.285(2) . ?
N3 C3 1.480(2) . ?
O3 C21 1.311(2) . ?
C2 C3 1.519(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 C12 1.412(2) . ?
C11 C16 1.420(2) . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C14 Br1 1.9014(18) . ?
C15 C16 1.412(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.443(2) . ?
C17 H17 0.9500 . ?
C21 C22 1.415(2) . ?
C21 C26 1.422(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 Br2 1.8989(19) . ?
C25 C26 1.412(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.444(2) . ?
C27 H27 0.9500 . ?
N6 C40 1.433(4) 3_656 ?
N6 C40 1.433(4) . ?
N6 C32 1.504(3) . ?
N6 C32 1.504(4) 3_656 ?
N6 C42 1.573(4) 3_656 ?
N6 C42 1.573(4) . ?
N6 C30 1.580(4) 3_656 ?
N6 C30 1.580(4) . ?
C30 C31 1.595(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C31 1.681(5) 3_656 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C40 C41 1.669(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C41 1.529(5) 3_656 ?
C42 H42A 0.9900 . ?
C42 H42B 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
C1 Ru C1 180.00(4) . 3_565 ?
C1 Ru C5 93.00(7) . . ?
C1 Ru C5 87.00(7) 3_565 . ?
C1 Ru C5 87.00(7) . 3_565 ?
C1 Ru C5 93.00(7) 3_565 3_565 ?
C5 Ru C5 180.0 . 3_565 ?
C1 Ru C4 89.26(7) . . ?
C1 Ru C4 90.74(7) 3_565 . ?
C5 Ru C4 90.44(8) . . ?
C5 Ru C4 89.56(8) 3_565 . ?
C1 Ru C4 90.74(7) . 3_565 ?
C1 Ru C4 89.26(7) 3_565 3_565 ?
C5 Ru C4 89.56(8) . 3_565 ?
C5 Ru C4 90.44(8) 3_565 3_565 ?
C4 Ru C4 180.0 . 3_565 ?
N1 C1 Ru 175.86(16) . . ?
C1 N1 Mn 144.12(14) . . ?
N4 C4 Ru 179.6(2) . . ?
N5 C5 Ru 177.55(17) . . ?
O2 Mn O3 94.88(5) . . ?
O2 Mn N2 91.88(6) . . ?
O3 Mn N2 173.02(6) . . ?
O2 Mn N3 169.86(6) . . ?
O3 Mn N3 91.75(6) . . ?
N2 Mn N3 81.79(6) . . ?
O2 Mn O1 88.03(5) . . ?
O3 Mn O1 92.23(6) . . ?
N2 Mn O1 89.74(6) . . ?
N3 Mn O1 84.04(6) . . ?
O2 Mn N1 91.91(6) . . ?
O3 Mn N1 93.84(6) . . ?
N2 Mn N1 84.18(6) . . ?
N3 Mn N1 95.30(6) . . ?
O1 Mn N1 173.91(6) . . ?
C10 O1 Mn 130.05(12) . . ?
C10 O1 H1 108(2) . . ?
Mn O1 H1 119(2) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 N2 C2 120.85(14) . . ?
C17 N2 Mn 126.18(12) . . ?
C2 N2 Mn 112.78(10) . . ?
C11 O2 Mn 128.03(11) . . ?
C27 N3 C3 119.87(15) . . ?
C27 N3 Mn 126.22(12) . . ?
C3 N3 Mn 113.35(11) . . ?
C21 O3 Mn 129.71(11) . . ?
N2 C2 C3 106.77(14) . . ?
N2 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
N2 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N3 C3 C2 107.28(14) . . ?
N3 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
N3 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
O2 C11 C12 118.41(16) . . ?
O2 C11 C16 123.76(16) . . ?
C12 C11 C16 117.83(16) . . ?
C13 C12 C11 121.33(17) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.91(17) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.77(17) . . ?
C15 C14 Br1 119.25(14) . . ?
C13 C14 Br1 119.98(14) . . ?
C14 C15 C16 119.92(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.10(16) . . ?
C15 C16 C17 116.95(15) . . ?
C11 C16 C17 122.92(15) . . ?
N2 C17 C16 124.67(15) . . ?
N2 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
O3 C21 C22 117.97(16) . . ?
O3 C21 C26 124.22(15) . . ?
C22 C21 C26 117.80(16) . . ?
C23 C22 C21 121.33(18) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.89(17) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.99(17) . . ?
C25 C24 Br2 119.43(16) . . ?
C23 C24 Br2 119.57(14) . . ?
C24 C25 C26 119.86(18) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.08(16) . . ?
C25 C26 C27 117.03(17) . . ?
C21 C26 C27 122.88(16) . . ?
N3 C27 C26 125.01(17) . . ?
N3 C27 H27 117.5 . . ?
C26 C27 H27 117.5 . . ?
C40 N6 C40 179.999(1) 3_656 . ?
C40 N6 C32 62.5(2) 3_656 . ?
C40 N6 C32 117.5(2) . . ?
C40 N6 C32 117.5(2) 3_656 3_656 ?
C40 N6 C32 62.5(2) . 3_656 ?
C32 N6 C32 180.0 . 3_656 ?
C40 N6 C42 108.1(2) 3_656 3_656 ?
C40 N6 C42 71.9(2) . 3_656 ?
C32 N6 C42 71.2(2) . 3_656 ?
C32 N6 C42 108.8(2) 3_656 3_656 ?
C40 N6 C42 71.9(2) 3_656 . ?
C40 N6 C42 108.1(2) . . ?
C32 N6 C42 108.8(2) . . ?
C32 N6 C42 71.2(2) 3_656 . ?
C42 N6 C42 179.999(2) 3_656 . ?
C40 N6 C30 112.3(2) 3_656 3_656 ?
C40 N6 C30 67.7(2) . 3_656 ?
C32 N6 C30 76.1(2) . 3_656 ?
C32 N6 C30 103.9(2) 3_656 3_656 ?
C42 N6 C30 105.5(2) 3_656 3_656 ?
C42 N6 C30 74.5(2) . 3_656 ?
C40 N6 C30 67.7(2) 3_656 . ?
C40 N6 C30 112.3(2) . . ?
C32 N6 C30 103.9(2) . . ?
C32 N6 C30 76.1(2) 3_656 . ?
C42 N6 C30 74.5(2) 3_656 . ?
C42 N6 C30 105.5(2) . . ?
C30 N6 C30 180.00(15) 3_656 . ?
N6 C30 C31 106.8(3) . . ?
N6 C30 H30A 110.4 . . ?
C31 C30 H30A 110.4 . . ?
N6 C30 H30B 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C31 106.1(2) . 3_656 ?
N6 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 3_656 . ?
N6 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 3_656 . ?
H32A C32 H32B 108.7 . . ?
N6 C40 C41 110.4(3) . . ?
N6 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
N6 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 N6 110.7(3) 3_656 . ?
C41 C42 H42A 109.5 3_656 . ?
N6 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 3_656 . ?
N6 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N5 0.799(17) 1.898(17) 2.693(2) 173(3) 2_545

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        32.11
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.089