# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  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
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#  from this site to visualise CIF-encoded structures and 
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data_60402b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H36 Cl2 Mn2 N6 O16'
_chemical_formula_weight         749.29

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   9.5479(19)
_cell_length_b                   13.594(3)
_cell_length_c                   11.132(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.943(2)
_cell_angle_gamma                90.00
_cell_volume                     1389.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1757
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      24.50

_exptl_crystal_description       block
_exptl_crystal_colour            black-green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7639
_exptl_absorpt_correction_T_max  0.8148
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7430
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.03
_reflns_number_total             2451
_reflns_number_gt                1916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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^)+(0.0558P)^2^+0.3485P] 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         2451
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Mn1 Mn 0.54342(4) 0.41179(3) 0.53875(4) 0.02752(16) Uani 1 1 d . . .
O1 O 0.3574(2) 0.34770(15) 0.47939(18) 0.0361(5) Uani 1 1 d . . .
O2 O 0.1783(2) 0.28762(18) 0.5489(2) 0.0532(6) Uani 1 1 d . . .
O3 O 0.5320(2) 0.48290(14) 0.39983(16) 0.0308(4) Uani 1 1 d . . .
N1 N 0.5596(2) 0.32729(17) 0.6940(2) 0.0313(5) Uani 1 1 d . . .
N2 N 0.6487(3) 0.29659(18) 0.4853(2) 0.0364(6) Uani 1 1 d . . .
H2 H 0.6144 0.2893 0.4010 0.044 Uiso 1 1 calc R . .
N3 N 0.7466(2) 0.45452(19) 0.6282(2) 0.0329(6) Uani 1 1 d . . .
H3 H 0.7482 0.5214 0.6300 0.040 Uiso 1 1 calc R . .
C1 C 0.6541(3) 0.3867(2) 0.7984(3) 0.0369(7) Uani 1 1 d . . .
H1A H 0.6818 0.3477 0.8742 0.044 Uiso 1 1 calc R . .
H1B H 0.6014 0.4442 0.8140 0.044 Uiso 1 1 calc R . .
C2 C 0.7881(3) 0.4180(2) 0.7614(3) 0.0413(8) Uani 1 1 d . . .
H2A H 0.8543 0.3627 0.7696 0.050 Uiso 1 1 calc R . .
H2B H 0.8378 0.4699 0.8167 0.050 Uiso 1 1 calc R . .
C3 C 0.8418(3) 0.4211(3) 0.5508(3) 0.0443(8) Uani 1 1 d . . .
H3A H 0.9433 0.4283 0.5972 0.053 Uiso 1 1 calc R . .
H3B H 0.8241 0.4607 0.4756 0.053 Uiso 1 1 calc R . .
C4 C 0.8084(3) 0.3148(3) 0.5170(3) 0.0469(8) Uani 1 1 d . . .
H4A H 0.8442 0.2978 0.4461 0.056 Uiso 1 1 calc R . .
H4B H 0.8577 0.2734 0.5867 0.056 Uiso 1 1 calc R . .
C5 C 0.6112(4) 0.2068(2) 0.5463(3) 0.0449(8) Uani 1 1 d . . .
H5A H 0.6758 0.1533 0.5394 0.054 Uiso 1 1 calc R . .
H5B H 0.5120 0.1869 0.5055 0.054 Uiso 1 1 calc R . .
C6 C 0.6269(4) 0.2294(2) 0.6817(3) 0.0413(8) Uani 1 1 d . . .
H6A H 0.5795 0.1785 0.7175 0.050 Uiso 1 1 calc R . .
H6B H 0.7293 0.2303 0.7273 0.050 Uiso 1 1 calc R . .
C7 C 0.4062(3) 0.3167(2) 0.6990(3) 0.0383(7) Uani 1 1 d . . .
H7A H 0.3816 0.3710 0.7459 0.046 Uiso 1 1 calc R . .
H7B H 0.3961 0.2561 0.7419 0.046 Uiso 1 1 calc R . .
C8 C 0.3022(3) 0.3153(2) 0.5684(3) 0.0358(7) Uani 1 1 d . . .
Cl1 Cl 0.18697(8) 0.50788(6) 0.84043(7) 0.0422(2) Uani 1 1 d . . .
O4 O 0.1321(3) 0.5386(2) 0.9403(2) 0.0758(8) Uani 1 1 d . . .
O5 O 0.1472(3) 0.40810(17) 0.8083(2) 0.0575(7) Uani 1 1 d . . .
O6 O 0.1240(4) 0.5687(2) 0.7350(3) 0.0822(9) Uani 1 1 d . . .
O7 O 0.3408(3) 0.5167(2) 0.8748(3) 0.0888(10) Uani 1 1 d . . .
O8 O 0.5514(3) 0.30659(17) 0.2250(2) 0.0515(6) Uani 1 1 d . . .
H8A H 0.5534 0.2606 0.1744 0.077 Uiso 1 1 d R . .
H8B H 0.5800 0.3590 0.1976 0.077 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
Mn1 0.0316(3) 0.0309(3) 0.0216(2) 0.00188(17) 0.00997(18) 0.00030(18)
O1 0.0400(11) 0.0402(12) 0.0287(11) -0.0010(9) 0.0105(9) -0.0069(9)
O2 0.0434(14) 0.0672(17) 0.0512(15) 0.0004(12) 0.0166(11) -0.0123(12)
O3 0.0386(11) 0.0343(11) 0.0225(10) 0.0005(8) 0.0134(8) 0.0019(9)
N1 0.0375(13) 0.0316(14) 0.0264(13) 0.0026(10) 0.0114(11) 0.0018(10)
N2 0.0457(15) 0.0399(15) 0.0255(13) -0.0001(10) 0.0129(11) 0.0067(11)
N3 0.0346(13) 0.0404(15) 0.0249(12) 0.0031(10) 0.0099(10) -0.0016(11)
C1 0.0476(18) 0.0405(19) 0.0224(15) 0.0016(12) 0.0093(13) 0.0000(14)
C2 0.0410(17) 0.057(2) 0.0222(15) 0.0024(14) 0.0019(13) -0.0024(15)
C3 0.0336(16) 0.068(2) 0.0351(17) 0.0035(16) 0.0153(14) 0.0018(16)
C4 0.0414(18) 0.066(2) 0.0380(18) 0.0021(16) 0.0187(15) 0.0167(16)
C5 0.062(2) 0.0345(18) 0.0413(19) 0.0004(14) 0.0203(16) 0.0084(16)
C6 0.054(2) 0.0330(18) 0.0393(18) 0.0073(14) 0.0175(15) 0.0078(14)
C7 0.0446(18) 0.0408(19) 0.0337(17) 0.0051(13) 0.0181(14) -0.0015(14)
C8 0.0425(19) 0.0331(17) 0.0358(17) -0.0002(13) 0.0171(14) -0.0031(13)
Cl1 0.0493(5) 0.0423(5) 0.0403(5) -0.0035(3) 0.0214(4) -0.0019(4)
O4 0.107(2) 0.080(2) 0.0545(16) -0.0176(14) 0.0455(15) 0.0034(17)
O5 0.0666(16) 0.0427(15) 0.0681(17) -0.0100(12) 0.0267(14) -0.0079(12)
O6 0.128(3) 0.0644(19) 0.0542(18) 0.0144(14) 0.0258(17) 0.0174(17)
O7 0.0544(17) 0.078(2) 0.134(3) -0.0182(19) 0.0265(18) -0.0105(15)
O8 0.0639(15) 0.0522(15) 0.0399(13) -0.0076(10) 0.0169(11) -0.0133(11)

_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 O3 1.8016(18) . ?
Mn1 O3 1.8184(19) 3_666 ?
Mn1 O1 1.925(2) . ?
Mn1 N3 2.007(2) . ?
Mn1 N2 2.036(2) . ?
Mn1 N1 2.045(2) . ?
Mn1 Mn1 2.6059(9) 3_666 ?
O1 C8 1.319(3) . ?
O2 C8 1.203(3) . ?
O3 Mn1 1.8183(19) 3_666 ?
N1 C7 1.488(4) . ?
N1 C1 1.497(4) . ?
N1 C6 1.501(4) . ?
N2 C4 1.488(4) . ?
N2 C5 1.488(4) . ?
N2 H2 0.9100 . ?
N3 C3 1.485(4) . ?
N3 C2 1.510(3) . ?
N3 H3 0.9100 . ?
C1 C2 1.509(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.506(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.505(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.520(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
Cl1 O4 1.416(3) . ?
Cl1 O7 1.417(3) . ?
Cl1 O6 1.426(3) . ?
Cl1 O5 1.428(2) . ?
O8 H8A 0.8451 . ?
O8 H8B 0.8497 . ?

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 Mn1 O3 87.92(8) . 3_666 ?
O3 Mn1 O1 96.64(8) . . ?
O3 Mn1 O1 93.56(9) 3_666 . ?
O3 Mn1 N3 95.32(9) . . ?
O3 Mn1 N3 90.82(9) 3_666 . ?
O1 Mn1 N3 167.40(9) . . ?
O3 Mn1 N2 94.59(9) . . ?
O3 Mn1 N2 173.62(9) 3_666 . ?
O1 Mn1 N2 91.98(10) . . ?
N3 Mn1 N2 83.11(10) . . ?
O3 Mn1 N1 178.06(9) . . ?
O3 Mn1 N1 94.02(9) 3_666 . ?
O1 Mn1 N1 83.35(9) . . ?
N3 Mn1 N1 84.56(9) . . ?
N2 Mn1 N1 83.47(9) . . ?
O3 Mn1 Mn1 44.21(6) . 3_666 ?
O3 Mn1 Mn1 43.70(6) 3_666 3_666 ?
O1 Mn1 Mn1 97.08(7) . 3_666 ?
N3 Mn1 Mn1 94.25(7) . 3_666 ?
N2 Mn1 Mn1 138.49(7) . 3_666 ?
N1 Mn1 Mn1 137.72(7) . 3_666 ?
C8 O1 Mn1 114.51(18) . . ?
Mn1 O3 Mn1 92.09(8) . 3_666 ?
C7 N1 C1 114.4(2) . . ?
C7 N1 C6 111.6(2) . . ?
C1 N1 C6 111.6(2) . . ?
C7 N1 Mn1 103.88(17) . . ?
C1 N1 Mn1 104.03(17) . . ?
C6 N1 Mn1 110.86(17) . . ?
C4 N2 C5 112.8(2) . . ?
C4 N2 Mn1 111.02(19) . . ?
C5 N2 Mn1 107.32(18) . . ?
C4 N2 H2 108.5 . . ?
C5 N2 H2 108.5 . . ?
Mn1 N2 H2 108.5 . . ?
C3 N3 C2 115.6(2) . . ?
C3 N3 Mn1 106.63(18) . . ?
C2 N3 Mn1 110.45(17) . . ?
C3 N3 H3 108.0 . . ?
C2 N3 H3 108.0 . . ?
Mn1 N3 H3 108.0 . . ?
N1 C1 C2 108.4(2) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 N3 110.3(2) . . ?
C1 C2 H2A 109.6 . . ?
N3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
N3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N3 C3 C4 108.5(2) . . ?
N3 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N3 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C3 110.6(2) . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N2 C5 C6 108.6(3) . . ?
N2 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
N1 C6 C5 110.2(2) . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 C8 110.9(2) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O2 C8 O1 123.0(3) . . ?
O2 C8 C7 121.9(3) . . ?
O1 C8 C7 115.1(3) . . ?
O4 Cl1 O7 110.05(19) . . ?
O4 Cl1 O6 108.18(19) . . ?
O7 Cl1 O6 110.2(2) . . ?
O4 Cl1 O5 110.27(17) . . ?
O7 Cl1 O5 109.42(16) . . ?
O6 Cl1 O5 108.74(18) . . ?
H8A O8 H8B 108.2 . . ?

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
O3 Mn1 O1 C8 -157.25(19) . . . . ?
O3 Mn1 O1 C8 -68.9(2) 3_666 . . . ?
N3 Mn1 O1 C8 41.2(5) . . . . ?
N2 Mn1 O1 C8 107.9(2) . . . . ?
N1 Mn1 O1 C8 24.7(2) . . . . ?
Mn1 Mn1 O1 C8 -112.70(19) 3_666 . . . ?
O3 Mn1 O3 Mn1 0.0 3_666 . . 3_666 ?
O1 Mn1 O3 Mn1 93.34(9) . . . 3_666 ?
N3 Mn1 O3 Mn1 -90.63(9) . . . 3_666 ?
N2 Mn1 O3 Mn1 -174.12(9) . . . 3_666 ?
N1 Mn1 O3 Mn1 -177(63) . . . 3_666 ?
O3 Mn1 N1 C7 -121(3) . . . . ?
O3 Mn1 N1 C7 62.30(18) 3_666 . . . ?
O1 Mn1 N1 C7 -30.82(17) . . . . ?
N3 Mn1 N1 C7 152.75(18) . . . . ?
N2 Mn1 N1 C7 -123.59(19) . . . . ?
Mn1 Mn1 N1 C7 62.4(2) 3_666 . . . ?
O3 Mn1 N1 C1 119(3) . . . . ?
O3 Mn1 N1 C1 -57.69(18) 3_666 . . . ?
O1 Mn1 N1 C1 -150.81(18) . . . . ?
N3 Mn1 N1 C1 32.75(18) . . . . ?
N2 Mn1 N1 C1 116.42(19) . . . . ?
Mn1 Mn1 N1 C1 -57.6(2) 3_666 . . . ?
O3 Mn1 N1 C6 -1(3) . . . . ?
O3 Mn1 N1 C6 -177.72(19) 3_666 . . . ?
O1 Mn1 N1 C6 89.16(19) . . . . ?
N3 Mn1 N1 C6 -87.3(2) . . . . ?
N2 Mn1 N1 C6 -3.61(19) . . . . ?
Mn1 Mn1 N1 C6 -177.61(15) 3_666 . . . ?
O3 Mn1 N2 C4 83.95(19) . . . . ?
O3 Mn1 N2 C4 -29.0(9) 3_666 . . . ?
O1 Mn1 N2 C4 -179.22(19) . . . . ?
N3 Mn1 N2 C4 -10.86(19) . . . . ?
N1 Mn1 N2 C4 -96.1(2) . . . . ?
Mn1 Mn1 N2 C4 77.8(2) 3_666 . . . ?
O3 Mn1 N2 C5 -152.4(2) . . . . ?
O3 Mn1 N2 C5 94.7(8) 3_666 . . . ?
O1 Mn1 N2 C5 -55.5(2) . . . . ?
N3 Mn1 N2 C5 112.8(2) . . . . ?
N1 Mn1 N2 C5 27.5(2) . . . . ?
Mn1 Mn1 N2 C5 -158.55(16) 3_666 . . . ?
O3 Mn1 N3 C3 -61.29(19) . . . . ?
O3 Mn1 N3 C3 -149.28(19) 3_666 . . . ?
O1 Mn1 N3 C3 100.3(4) . . . . ?
N2 Mn1 N3 C3 32.70(19) . . . . ?
N1 Mn1 N3 C3 116.76(19) . . . . ?
Mn1 Mn1 N3 C3 -105.66(18) 3_666 . . . ?
O3 Mn1 N3 C2 172.39(19) . . . . ?
O3 Mn1 N3 C2 84.4(2) 3_666 . . . ?
O1 Mn1 N3 C2 -26.0(5) . . . . ?
N2 Mn1 N3 C2 -93.6(2) . . . . ?
N1 Mn1 N3 C2 -9.6(2) . . . . ?
Mn1 Mn1 N3 C2 128.02(19) 3_666 . . . ?
C7 N1 C1 C2 -162.6(2) . . . . ?
C6 N1 C1 C2 69.6(3) . . . . ?
Mn1 N1 C1 C2 -49.9(3) . . . . ?
N1 C1 C2 N3 44.5(3) . . . . ?
C3 N3 C2 C1 -137.4(3) . . . . ?
Mn1 N3 C2 C1 -16.3(3) . . . . ?
C2 N3 C3 C4 74.7(3) . . . . ?
Mn1 N3 C3 C4 -48.5(3) . . . . ?
C5 N2 C4 C3 -133.9(3) . . . . ?
Mn1 N2 C4 C3 -13.4(3) . . . . ?
N3 C3 C4 N2 40.6(3) . . . . ?
C4 N2 C5 C6 76.2(3) . . . . ?
Mn1 N2 C5 C6 -46.4(3) . . . . ?
C7 N1 C6 C5 94.1(3) . . . . ?
C1 N1 C6 C5 -136.6(3) . . . . ?
Mn1 N1 C6 C5 -21.1(3) . . . . ?
N2 C5 C6 N1 44.6(3) . . . . ?
C1 N1 C7 C8 145.2(2) . . . . ?
C6 N1 C7 C8 -87.0(3) . . . . ?
Mn1 N1 C7 C8 32.5(3) . . . . ?
Mn1 O1 C8 O2 168.0(2) . . . . ?
Mn1 O1 C8 C7 -11.1(3) . . . . ?
N1 C7 C8 O2 164.6(3) . . . . ?
N1 C7 C8 O1 -16.3(4) . . . . ?

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
N2 H2 O8 0.91 1.90 2.793(3) 166.4 .
N3 H3 O1 0.91 2.23 2.999(3) 141.4 3_666
O8 H8A O2 0.85 2.17 2.874(3) 140.3 4_665

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 603566'