# Electronic Supplementary Material (ESI) for CrystEngComm
# 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
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H12 Mn2 N8 O7'
_chemical_formula_weight         502.19

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.3731(17)
_cell_length_b                   8.4927(17)
_cell_length_c                   13.562(3)
_cell_angle_alpha                90.66(3)
_cell_angle_beta                 98.89(3)
_cell_angle_gamma                110.09(3)
_cell_volume                     892.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9290
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4061
_reflns_number_gt                3400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_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 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^)+(0.0412P)^2^+0.8945P] 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         4061
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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
Mn1 Mn 0.41814(6) 0.49965(6) 0.32254(3) 0.01733(14) Uani 1 1 d . . .
Mn2 Mn 0.08991(6) 0.03056(6) 0.19731(4) 0.02157(15) Uani 1 1 d . . .
C5 C 0.0422(5) 0.2391(5) 0.4425(3) 0.0247(7) Uani 1 1 d . . .
C6 C -0.0814(4) 0.2682(5) 0.4889(3) 0.0237(7) Uani 1 1 d . . .
O2 O -0.4596(3) 0.3817(3) 0.43033(17) 0.0248(5) Uani 1 1 d . . .
O3 O -0.2973(3) 0.3976(3) 0.57981(16) 0.0225(5) Uani 1 1 d . . .
O4 O 0.7220(3) 0.3711(3) -0.21500(16) 0.0233(5) Uani 1 1 d . . .
N2 N 0.7675(4) 0.8193(4) 0.3033(2) 0.0268(7) Uani 1 1 d . . .
C4 C -0.0553(5) 0.3465(5) 0.2960(3) 0.0270(8) Uani 1 1 d . . .
C3 C -0.1819(5) 0.3732(5) 0.3393(3) 0.0254(8) Uani 1 1 d . . .
N1 N 0.6661(4) 0.7189(5) 0.3393(3) 0.0437(9) Uani 1 1 d . . .
C13 C 0.3896(5) -0.0115(5) 0.3593(3) 0.0414(10) Uani 1 1 d . . .
H13A H 0.4297 -0.0898 0.3968 0.062 Uiso 1 1 calc R . .
H13B H 0.3745 0.0680 0.4046 0.062 Uiso 1 1 calc R . .
H13C H 0.4728 0.0468 0.3187 0.062 Uiso 1 1 calc R . .
N4 N -0.0466(4) 0.1565(4) 0.0853(2) 0.0358(8) Uani 1 1 d . . .
N8 N 0.6655(3) 0.3397(3) -0.12789(19) 0.0193(6) Uani 1 1 d . . .
N5 N -0.0349(4) 0.1687(4) 0.0003(2) 0.0277(7) Uani 1 1 d . . .
O1 O 0.1794(3) 0.2585(3) 0.30489(17) 0.0211(5) Uani 1 1 d . . .
O6 O 0.3221(4) 0.1420(3) 0.1392(2) 0.0384(7) Uani 1 1 d . . .
O7 O 0.2287(3) -0.1002(3) 0.2966(2) 0.0302(6) Uani 1 1 d . . .
O5 O 0.4878(3) 0.4047(3) 0.19500(17) 0.0282(6) Uani 1 1 d . . .
N7 N 0.0535(3) 0.2798(3) 0.3484(2) 0.0196(6) Uani 1 1 d . . .
C7 C 0.4390(4) 0.2793(4) 0.1350(2) 0.0214(7) Uani 1 1 d . . .
N6 N -0.0228(5) 0.1867(4) -0.0839(2) 0.0376(8) Uani 1 1 d . . .
C1 C -0.3302(4) 0.3758(4) 0.4861(2) 0.0171(6) Uani 1 1 d . . .
C8 C 0.5292(4) 0.2946(4) 0.0452(2) 0.0189(7) Uani 1 1 d . . .
C2 C -0.1958(4) 0.3352(4) 0.4373(2) 0.0184(7) Uani 1 1 d . . .
C10 C 0.7443(5) 0.4497(5) -0.0482(3) 0.0243(7) Uani 1 1 d . . .
N3 N 0.8669(5) 0.9298(5) 0.2704(3) 0.0483(10) Uani 1 1 d . . .
C12 C 0.4584(5) 0.1778(4) -0.0360(3) 0.0245(8) Uani 1 1 d . . .
C9 C 0.6770(4) 0.4304(4) 0.0388(2) 0.0229(7) Uani 1 1 d . . .
C11 C 0.5290(4) 0.2007(4) -0.1220(3) 0.0238(7) Uani 1 1 d . . .
H1 H 0.117(5) 0.197(4) 0.470(3) 0.017(9) Uiso 1 1 d . . .
H2 H 0.478(4) 0.122(4) -0.181(3) 0.020(9) Uiso 1 1 d . . .
H3 H -0.087(5) 0.240(4) 0.554(3) 0.024(9) Uiso 1 1 d . . .
H4 H -0.030(5) 0.376(4) 0.230(3) 0.024(9) Uiso 1 1 d . . .
H5 H 0.842(6) 0.539(5) -0.063(3) 0.041(12) Uiso 1 1 d . . .
H6 H -0.247(5) 0.425(5) 0.299(3) 0.028(10) Uiso 1 1 d . . .
H7 H 0.725(5) 0.518(5) 0.091(3) 0.027(10) Uiso 1 1 d . . .
H8 H 0.368(5) 0.087(5) -0.032(3) 0.037(11) Uiso 1 1 d . . .
H9 H 0.244(5) -0.178(6) 0.277(3) 0.036(13) Uiso 1 1 d . . .

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 0.0155(3) 0.0209(3) 0.0186(3) 0.00250(19) 0.00835(19) 0.0078(2)
Mn2 0.0207(3) 0.0208(3) 0.0224(3) 0.0024(2) 0.0095(2) 0.0037(2)
C5 0.0208(18) 0.0319(19) 0.0264(19) 0.0042(15) 0.0055(14) 0.0147(16)
C6 0.0244(18) 0.0326(19) 0.0193(17) 0.0060(14) 0.0097(14) 0.0137(15)
O2 0.0237(13) 0.0323(14) 0.0241(13) 0.0026(10) 0.0063(10) 0.0158(11)
O3 0.0232(12) 0.0309(13) 0.0184(12) 0.0018(10) 0.0090(9) 0.0136(11)
O4 0.0294(13) 0.0310(13) 0.0172(12) 0.0074(9) 0.0148(10) 0.0156(11)
N2 0.0196(15) 0.0281(16) 0.0300(16) 0.0017(13) 0.0054(13) 0.0046(13)
C4 0.0236(18) 0.042(2) 0.0203(18) 0.0053(15) 0.0095(14) 0.0148(16)
C3 0.0222(18) 0.040(2) 0.0204(18) 0.0034(15) 0.0066(14) 0.0168(16)
N1 0.0288(19) 0.042(2) 0.049(2) 0.0129(16) 0.0118(16) -0.0051(16)
C13 0.047(3) 0.027(2) 0.044(2) 0.0007(17) -0.004(2) 0.0092(19)
N4 0.042(2) 0.0380(19) 0.0287(18) 0.0035(14) 0.0044(15) 0.0167(16)
N8 0.0213(14) 0.0219(14) 0.0193(14) 0.0036(11) 0.0091(11) 0.0107(12)
N5 0.0257(16) 0.0199(15) 0.0322(19) -0.0038(12) -0.0015(13) 0.0040(13)
O1 0.0135(11) 0.0247(12) 0.0289(13) -0.0007(9) 0.0121(9) 0.0082(9)
O6 0.0354(16) 0.0386(16) 0.0430(16) 0.0054(12) 0.0292(13) 0.0053(13)
O7 0.0379(16) 0.0213(13) 0.0338(15) -0.0005(11) 0.0058(12) 0.0136(12)
O5 0.0278(13) 0.0370(15) 0.0243(13) -0.0019(11) 0.0123(10) 0.0137(12)
N7 0.0130(13) 0.0239(15) 0.0241(15) -0.0024(11) 0.0081(11) 0.0071(11)
C7 0.0167(16) 0.0312(19) 0.0224(17) 0.0058(14) 0.0094(13) 0.0134(14)
N6 0.051(2) 0.0312(18) 0.0252(18) -0.0007(14) 0.0038(15) 0.0094(16)
C1 0.0155(15) 0.0147(15) 0.0216(17) 0.0021(12) 0.0068(13) 0.0044(12)
C8 0.0158(16) 0.0246(17) 0.0203(16) 0.0047(13) 0.0076(13) 0.0101(13)
C2 0.0143(15) 0.0219(16) 0.0201(16) -0.0018(12) 0.0052(12) 0.0069(13)
C10 0.0223(18) 0.0246(18) 0.0247(18) 0.0025(14) 0.0104(14) 0.0037(15)
N3 0.0313(19) 0.046(2) 0.059(2) 0.0089(18) 0.0249(18) -0.0043(17)
C12 0.0212(18) 0.0226(18) 0.0279(19) 0.0020(14) 0.0112(15) 0.0022(15)
C9 0.0238(18) 0.0252(18) 0.0192(17) -0.0008(14) 0.0054(14) 0.0074(15)
C11 0.0241(18) 0.0233(17) 0.0219(17) -0.0001(14) 0.0069(14) 0.0043(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
Mn1 O2 2.113(2) 1_655 ?
Mn1 O3 2.129(2) 2_566 ?
Mn1 O5 2.141(2) . ?
Mn1 N1 2.240(3) . ?
Mn1 O4 2.258(2) 2_665 ?
Mn1 O1 2.297(2) . ?
Mn2 O6 2.127(3) . ?
Mn2 N3 2.167(3) 1_445 ?
Mn2 O7 2.199(3) . ?
Mn2 O1 2.244(2) . ?
Mn2 N6 2.245(3) 2 ?
Mn2 N4 2.258(3) . ?
C5 N7 1.336(4) . ?
C5 C6 1.379(5) . ?
C5 H1 0.86(4) . ?
C6 C2 1.381(5) . ?
C6 H3 0.93(4) . ?
O2 C1 1.239(4) . ?
O2 Mn1 2.113(2) 1_455 ?
O3 C1 1.255(4) . ?
O3 Mn1 2.129(2) 2_566 ?
O4 N8 1.336(3) . ?
O4 Mn1 2.258(2) 2_665 ?
N2 N1 1.152(4) . ?
N2 N3 1.166(4) . ?
C4 N7 1.348(4) . ?
C4 C3 1.370(5) . ?
C4 H4 0.97(4) . ?
C3 C2 1.384(5) . ?
C3 H6 0.93(4) . ?
C13 O7 1.428(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N4 N5 1.174(4) . ?
N8 C11 1.345(4) . ?
N8 C10 1.345(4) . ?
N5 N6 1.170(4) . ?
O1 N7 1.346(3) . ?
O6 C7 1.247(4) . ?
O7 H9 0.77(5) . ?
O5 C7 1.242(4) . ?
C7 C8 1.514(4) . ?
N6 Mn2 2.245(3) 2 ?
C1 C2 1.522(4) . ?
C8 C12 1.385(5) . ?
C8 C9 1.387(5) . ?
C10 C9 1.372(5) . ?
C10 H5 0.96(4) . ?
N3 Mn2 2.167(3) 1_665 ?
C12 C11 1.373(5) . ?
C12 H8 0.88(4) . ?
C9 H7 0.95(4) . ?
C11 H2 0.98(3) . ?

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 Mn1 O3 97.79(9) 1_655 2_566 ?
O2 Mn1 O5 96.39(9) 1_655 . ?
O3 Mn1 O5 164.81(9) 2_566 . ?
O2 Mn1 N1 88.57(12) 1_655 . ?
O3 Mn1 N1 96.87(12) 2_566 . ?
O5 Mn1 N1 88.90(12) . . ?
O2 Mn1 O4 176.27(8) 1_655 2_665 ?
O3 Mn1 O4 78.53(8) 2_566 2_665 ?
O5 Mn1 O4 87.22(9) . 2_665 ?
N1 Mn1 O4 92.48(12) . 2_665 ?
O2 Mn1 O1 87.53(9) 1_655 . ?
O3 Mn1 O1 87.52(9) 2_566 . ?
O5 Mn1 O1 87.66(9) . . ?
N1 Mn1 O1 174.49(12) . . ?
O4 Mn1 O1 91.66(9) 2_665 . ?
O6 Mn2 N3 174.42(13) . 1_445 ?
O6 Mn2 O7 87.27(11) . . ?
N3 Mn2 O7 90.23(13) 1_445 . ?
O6 Mn2 O1 86.93(10) . . ?
N3 Mn2 O1 88.21(12) 1_445 . ?
O7 Mn2 O1 92.68(10) . . ?
O6 Mn2 N6 87.81(12) . 2 ?
N3 Mn2 N6 97.04(14) 1_445 2 ?
O7 Mn2 N6 87.10(12) . 2 ?
O1 Mn2 N6 174.74(11) . 2 ?
O6 Mn2 N4 90.15(12) . . ?
N3 Mn2 N4 92.65(14) 1_445 . ?
O7 Mn2 N4 175.57(11) . . ?
O1 Mn2 N4 90.77(11) . . ?
N6 Mn2 N4 89.21(13) 2 . ?
N7 C5 C6 119.7(3) . . ?
N7 C5 H1 116(2) . . ?
C6 C5 H1 125(2) . . ?
C5 C6 C2 120.0(3) . . ?
C5 C6 H3 119(2) . . ?
C2 C6 H3 121(2) . . ?
C1 O2 Mn1 151.5(2) . 1_455 ?
C1 O3 Mn1 128.8(2) . 2_566 ?
N8 O4 Mn1 115.57(18) . 2_665 ?
N1 N2 N3 175.0(4) . . ?
N7 C4 C3 119.8(3) . . ?
N7 C4 H4 114(2) . . ?
C3 C4 H4 126(2) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H6 114(2) . . ?
C2 C3 H6 126(2) . . ?
N2 N1 Mn1 149.5(3) . . ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 N4 Mn2 126.8(3) . . ?
O4 N8 C11 119.5(3) . . ?
O4 N8 C10 119.2(3) . . ?
C11 N8 C10 121.3(3) . . ?
N6 N5 N4 177.7(4) . . ?
N7 O1 Mn2 114.01(18) . . ?
N7 O1 Mn1 111.52(18) . . ?
Mn2 O1 Mn1 131.81(10) . . ?
C7 O6 Mn2 142.4(2) . . ?
C13 O7 Mn2 121.8(2) . . ?
C13 O7 H9 102(3) . . ?
Mn2 O7 H9 121(3) . . ?
C7 O5 Mn1 140.9(2) . . ?
C5 N7 O1 119.6(3) . . ?
C5 N7 C4 121.8(3) . . ?
O1 N7 C4 118.6(3) . . ?
O5 C7 O6 127.6(3) . . ?
O5 C7 C8 116.6(3) . . ?
O6 C7 C8 115.8(3) . . ?
N5 N6 Mn2 122.6(3) . 2 ?
O2 C1 O3 127.2(3) . . ?
O2 C1 C2 117.3(3) . . ?
O3 C1 C2 115.4(3) . . ?
C12 C8 C9 118.2(3) . . ?
C12 C8 C7 120.2(3) . . ?
C9 C8 C7 121.5(3) . . ?
C6 C2 C3 118.6(3) . . ?
C6 C2 C1 122.1(3) . . ?
C3 C2 C1 119.2(3) . . ?
N8 C10 C9 120.3(3) . . ?
N8 C10 H5 112(2) . . ?
C9 C10 H5 128(2) . . ?
N2 N3 Mn2 151.7(3) . 1_665 ?
C11 C12 C8 120.5(3) . . ?
C11 C12 H8 120(3) . . ?
C8 C12 H8 120(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H7 119(2) . . ?
C8 C9 H7 121(2) . . ?
N8 C11 C12 119.6(3) . . ?
N8 C11 H2 119(2) . . ?
C12 C11 H2 122(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
N7 C5 C6 C2 1.6(5) . . . . ?
N7 C4 C3 C2 1.4(6) . . . . ?
N3 N2 N1 Mn1 117(4) . . . . ?
O2 Mn1 N1 N2 136.4(6) 1_655 . . . ?
O3 Mn1 N1 N2 -125.9(6) 2_566 . . . ?
O5 Mn1 N1 N2 40.0(6) . . . . ?
O4 Mn1 N1 N2 -47.2(6) 2_665 . . . ?
O1 Mn1 N1 N2 91.4(13) . . . . ?
O6 Mn2 N4 N5 42.6(3) . . . . ?
N3 Mn2 N4 N5 -142.2(3) 1_445 . . . ?
O7 Mn2 N4 N5 -11.7(16) . . . . ?
O1 Mn2 N4 N5 129.5(3) . . . . ?
N6 Mn2 N4 N5 -45.2(3) 2 . . . ?
Mn1 O4 N8 C11 83.6(3) 2_665 . . . ?
Mn1 O4 N8 C10 -95.1(3) 2_665 . . . ?
Mn2 N4 N5 N6 -135(10) . . . . ?
O6 Mn2 O1 N7 162.7(2) . . . . ?
N3 Mn2 O1 N7 -20.0(2) 1_445 . . . ?
O7 Mn2 O1 N7 -110.2(2) . . . . ?
N6 Mn2 O1 N7 162.3(11) 2 . . . ?
N4 Mn2 O1 N7 72.6(2) . . . . ?
O6 Mn2 O1 Mn1 3.10(15) . . . . ?
N3 Mn2 O1 Mn1 -179.63(17) 1_445 . . . ?
O7 Mn2 O1 Mn1 90.22(15) . . . . ?
N6 Mn2 O1 Mn1 2.7(12) 2 . . . ?
N4 Mn2 O1 Mn1 -87.00(16) . . . . ?
O2 Mn1 O1 N7 105.84(19) 1_655 . . . ?
O3 Mn1 O1 N7 7.92(19) 2_566 . . . ?
O5 Mn1 O1 N7 -157.7(2) . . . . ?
N1 Mn1 O1 N7 150.9(11) . . . . ?
O4 Mn1 O1 N7 -70.52(19) 2_665 . . . ?
O2 Mn1 O1 Mn2 -94.18(15) 1_655 . . . ?
O3 Mn1 O1 Mn2 167.91(15) 2_566 . . . ?
O5 Mn1 O1 Mn2 2.32(15) . . . . ?
N1 Mn1 O1 Mn2 -49.2(12) . . . . ?
O4 Mn1 O1 Mn2 89.47(14) 2_665 . . . ?
N3 Mn2 O6 C7 -49.2(15) 1_445 . . . ?
O7 Mn2 O6 C7 -112.6(4) . . . . ?
O1 Mn2 O6 C7 -19.8(4) . . . . ?
N6 Mn2 O6 C7 160.2(4) 2 . . . ?
N4 Mn2 O6 C7 71.0(4) . . . . ?
O6 Mn2 O7 C13 53.0(3) . . . . ?
N3 Mn2 O7 C13 -122.0(3) 1_445 . . . ?
O1 Mn2 O7 C13 -33.8(3) . . . . ?
N6 Mn2 O7 C13 141.0(3) 2 . . . ?
N4 Mn2 O7 C13 107.4(14) . . . . ?
O2 Mn1 O5 C7 84.8(4) 1_655 . . . ?
O3 Mn1 O5 C7 -74.0(6) 2_566 . . . ?
N1 Mn1 O5 C7 173.2(4) . . . . ?
O4 Mn1 O5 C7 -94.2(4) 2_665 . . . ?
O1 Mn1 O5 C7 -2.4(4) . . . . ?
C6 C5 N7 O1 176.9(3) . . . . ?
C6 C5 N7 C4 -1.2(5) . . . . ?
Mn2 O1 N7 C5 102.7(3) . . . . ?
Mn1 O1 N7 C5 -93.5(3) . . . . ?
Mn2 O1 N7 C4 -79.1(3) . . . . ?
Mn1 O1 N7 C4 84.7(3) . . . . ?
C3 C4 N7 C5 -0.3(5) . . . . ?
C3 C4 N7 O1 -178.5(3) . . . . ?
Mn1 O5 C7 O6 -8.8(6) . . . . ?
Mn1 O5 C7 C8 170.2(2) . . . . ?
Mn2 O6 C7 O5 25.5(7) . . . . ?
Mn2 O6 C7 C8 -153.5(3) . . . . ?
N4 N5 N6 Mn2 -165(10) . . . 2 ?
Mn1 O2 C1 O3 108.6(5) 1_455 . . . ?
Mn1 O2 C1 C2 -72.4(5) 1_455 . . . ?
Mn1 O3 C1 O2 -13.8(5) 2_566 . . . ?
Mn1 O3 C1 C2 167.2(2) 2_566 . . . ?
O5 C7 C8 C12 -165.2(3) . . . . ?
O6 C7 C8 C12 13.9(5) . . . . ?
O5 C7 C8 C9 10.4(5) . . . . ?
O6 C7 C8 C9 -170.5(3) . . . . ?
C5 C6 C2 C3 -0.5(5) . . . . ?
C5 C6 C2 C1 -177.7(3) . . . . ?
C4 C3 C2 C6 -0.9(5) . . . . ?
C4 C3 C2 C1 176.3(3) . . . . ?
O2 C1 C2 C6 -156.8(3) . . . . ?
O3 C1 C2 C6 22.4(4) . . . . ?
O2 C1 C2 C3 26.1(4) . . . . ?
O3 C1 C2 C3 -154.8(3) . . . . ?
O4 N8 C10 C9 172.6(3) . . . . ?
C11 N8 C10 C9 -6.1(5) . . . . ?
N1 N2 N3 Mn2 164(4) . . . 1_665 ?
C9 C8 C12 C11 -2.9(5) . . . . ?
C7 C8 C12 C11 172.9(3) . . . . ?
N8 C10 C9 C8 1.5(5) . . . . ?
C12 C8 C9 C10 2.9(5) . . . . ?
C7 C8 C9 C10 -172.8(3) . . . . ?
O4 N8 C11 C12 -172.6(3) . . . . ?
C10 N8 C11 C12 6.1(5) . . . . ?
C8 C12 C11 N8 -1.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.094
_database_code_depnum_ccdc_archive 'CCDC 967765'
#######################################################################
#
#                 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         ?
_chemical_formula_sum            'C7 H5 Mn N O5'
_chemical_formula_weight         238.06

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'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.124(3)
_cell_length_b                   24.124(3)
_cell_length_c                   7.4767(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3768.4(11)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2142
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13395
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         27.46
_reflns_number_total             1922
_reflns_number_gt                1625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_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 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^)+(0.0256P)^2^+6.9414P] 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         1922
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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
O2 O 0.76292(9) 0.86720(9) 0.5763(3) 0.0338(5) Uani 1 1 d . . .
C1 C 0.75082(13) 0.91164(14) 0.5785(4) 0.0282(6) Uani 1 1 d . . .
Mn1 Mn 0.478312(18) 0.792365(19) 1.06408(6) 0.02251(14) Uani 1 1 d . . .
O4 O 0.38282(8) 0.78097(9) 1.0335(2) 0.0266(4) Uani 1 1 d . . .
O3 O 0.50823(9) 0.84891(10) 0.8184(3) 0.0357(5) Uani 1 1 d . . .
C5 C 0.61414(14) 0.92336(14) 0.7759(4) 0.0359(7) Uani 1 1 d . . .
H5A H 0.6076 0.9539 0.8325 0.043 Uiso 1 1 calc R . .
C2 C 0.68435(12) 0.89471(13) 0.6337(4) 0.0257(6) Uani 1 1 d . . .
N1 N 0.56495(10) 0.86341(11) 0.7553(3) 0.0280(5) Uani 1 1 d . . .
C6 C 0.67338(13) 0.93958(14) 0.7146(4) 0.0332(7) Uani 1 1 d . . .
H6A H 0.7068 0.9814 0.7273 0.040 Uiso 1 1 calc R . .
C3 C 0.63288(13) 0.83378(13) 0.6145(4) 0.0325(7) Uani 1 1 d . . .
H3A H 0.6387 0.8023 0.5607 0.039 Uiso 1 1 calc R . .
C4 C 0.57363(13) 0.81903(14) 0.6733(4) 0.0329(7) Uani 1 1 d . . .
H4A H 0.5391 0.7780 0.6564 0.039 Uiso 1 1 calc R . .
C7 C 0.34860(13) 0.75867(13) 0.8957(4) 0.0266(6) Uani 1 1 d . . .
H7A H 0.3697 0.7603 0.7901 0.032 Uiso 1 1 calc R . .
O1 O 0.78751(9) 0.96912(10) 0.5433(3) 0.0404(6) Uani 1 1 d . . .
O5 O 0.29041(9) 0.73503(9) 0.8865(3) 0.0315(5) Uani 1 1 d . . .

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
O2 0.0216(10) 0.0312(11) 0.0516(14) 0.0029(10) 0.0033(9) 0.0154(9)
C1 0.0217(14) 0.0307(16) 0.0314(16) 0.0012(13) 0.0016(12) 0.0126(13)
Mn1 0.0191(2) 0.0193(2) 0.0294(2) -0.00004(18) 0.00171(18) 0.00977(18)
O4 0.0207(9) 0.0334(11) 0.0264(11) -0.0041(9) -0.0017(8) 0.0140(9)
O3 0.0210(10) 0.0435(12) 0.0474(14) 0.0169(10) 0.0120(9) 0.0197(10)
C5 0.0303(16) 0.0274(16) 0.051(2) 0.0009(14) 0.0082(15) 0.0155(14)
C2 0.0216(14) 0.0271(15) 0.0286(15) 0.0067(12) 0.0030(12) 0.0123(12)
N1 0.0210(12) 0.0292(13) 0.0339(14) 0.0099(11) 0.0060(10) 0.0126(11)
C6 0.0228(15) 0.0251(15) 0.0476(19) -0.0010(14) 0.0031(14) 0.0088(13)
C3 0.0274(15) 0.0255(15) 0.0434(19) -0.0014(13) 0.0036(14) 0.0122(13)
C4 0.0236(15) 0.0265(15) 0.0428(19) 0.0021(13) 0.0021(13) 0.0083(13)
C7 0.0277(15) 0.0265(15) 0.0255(16) 0.0027(12) 0.0024(12) 0.0135(13)
O1 0.0257(11) 0.0300(12) 0.0637(16) 0.0114(11) 0.0172(10) 0.0126(10)
O5 0.0209(10) 0.0381(12) 0.0287(12) 0.0024(9) -0.0016(8) 0.0097(9)

_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
O2 C1 1.244(3) . ?
O2 Mn1 2.1506(18) 16_666 ?
C1 O1 1.244(3) . ?
C1 C2 1.501(4) . ?
Mn1 O1 2.122(2) 9_565 ?
Mn1 O2 2.1506(19) 16_666 ?
Mn1 O4 2.1739(19) 14_457 ?
Mn1 O3 2.185(2) . ?
Mn1 O5 2.1883(19) 3_565 ?
Mn1 O4 2.1912(18) . ?
O4 C7 1.260(3) . ?
O4 Mn1 2.1740(19) 15_557 ?
O3 N1 1.319(3) . ?
C5 N1 1.344(4) . ?
C5 C6 1.359(4) . ?
C5 H5A 0.9300 . ?
C2 C6 1.376(4) . ?
C2 C3 1.378(4) . ?
N1 C4 1.338(4) . ?
C6 H6A 0.9300 . ?
C3 C4 1.362(4) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C7 O5 1.225(3) . ?
C7 H7A 0.9300 . ?
O1 Mn1 2.122(2) 5_664 ?
O5 Mn1 2.1883(19) 2_665 ?

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 O2 Mn1 127.48(18) . 16_666 ?
O2 C1 O1 127.9(3) . . ?
O2 C1 C2 116.6(2) . . ?
O1 C1 C2 115.4(2) . . ?
O1 Mn1 O2 88.31(8) 9_565 16_666 ?
O1 Mn1 O4 94.75(8) 9_565 14_457 ?
O2 Mn1 O4 88.21(7) 16_666 14_457 ?
O1 Mn1 O3 88.37(9) 9_565 . ?
O2 Mn1 O3 91.24(8) 16_666 . ?
O4 Mn1 O3 176.81(8) 14_457 . ?
O1 Mn1 O5 173.52(8) 9_565 3_565 ?
O2 Mn1 O5 91.48(8) 16_666 3_565 ?
O4 Mn1 O5 91.71(7) 14_457 3_565 ?
O3 Mn1 O5 85.15(8) . 3_565 ?
O1 Mn1 O4 94.05(7) 9_565 . ?
O2 Mn1 O4 177.59(7) 16_666 . ?
O4 Mn1 O4 91.06(9) 14_457 . ?
O3 Mn1 O4 89.36(7) . . ?
O5 Mn1 O4 86.25(7) 3_565 . ?
C7 O4 Mn1 123.26(17) . 15_557 ?
C7 O4 Mn1 124.22(17) . . ?
Mn1 O4 Mn1 112.52(8) 15_557 . ?
N1 O3 Mn1 116.20(15) . . ?
N1 C5 C6 120.4(3) . . ?
N1 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C6 C2 C3 117.4(3) . . ?
C6 C2 C1 120.4(2) . . ?
C3 C2 C1 122.1(3) . . ?
O3 N1 C4 120.6(2) . . ?
O3 N1 C5 119.0(2) . . ?
C4 N1 C5 120.4(2) . . ?
C5 C6 C2 120.7(3) . . ?
C5 C6 H6A 119.7 . . ?
C2 C6 H6A 119.7 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
N1 C4 C3 120.2(3) . . ?
N1 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
O5 C7 O4 126.8(3) . . ?
O5 C7 H7A 116.6 . . ?
O4 C7 H7A 116.6 . . ?
C1 O1 Mn1 133.89(19) . 5_664 ?
C7 O5 Mn1 137.82(19) . 2_665 ?

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
Mn1 O2 C1 O1 23.3(5) 16_666 . . . ?
Mn1 O2 C1 C2 -155.28(19) 16_666 . . . ?
O1 Mn1 O4 C7 143.4(2) 9_565 . . . ?
O2 Mn1 O4 C7 -49.3(19) 16_666 . . . ?
O4 Mn1 O4 C7 -121.74(19) 14_457 . . . ?
O3 Mn1 O4 C7 55.1(2) . . . . ?
O5 Mn1 O4 C7 -30.1(2) 3_565 . . . ?
O1 Mn1 O4 Mn1 -37.14(10) 9_565 . . 15_557 ?
O2 Mn1 O4 Mn1 130.2(18) 16_666 . . 15_557 ?
O4 Mn1 O4 Mn1 57.70(11) 14_457 . . 15_557 ?
O3 Mn1 O4 Mn1 -125.47(10) . . . 15_557 ?
O5 Mn1 O4 Mn1 149.35(9) 3_565 . . 15_557 ?
O1 Mn1 O3 N1 94.45(19) 9_565 . . . ?
O2 Mn1 O3 N1 6.18(19) 16_666 . . . ?
O4 Mn1 O3 N1 -73.8(13) 14_457 . . . ?
O5 Mn1 O3 N1 -85.20(19) 3_565 . . . ?
O4 Mn1 O3 N1 -171.48(19) . . . . ?
O2 C1 C2 C6 151.4(3) . . . . ?
O1 C1 C2 C6 -27.4(4) . . . . ?
O2 C1 C2 C3 -25.3(4) . . . . ?
O1 C1 C2 C3 155.9(3) . . . . ?
Mn1 O3 N1 C4 74.7(3) . . . . ?
Mn1 O3 N1 C5 -104.7(2) . . . . ?
C6 C5 N1 O3 179.1(3) . . . . ?
C6 C5 N1 C4 -0.3(5) . . . . ?
N1 C5 C6 C2 -1.3(5) . . . . ?
C3 C2 C6 C5 1.4(5) . . . . ?
C1 C2 C6 C5 -175.5(3) . . . . ?
C6 C2 C3 C4 0.2(4) . . . . ?
C1 C2 C3 C4 176.9(3) . . . . ?
O3 N1 C4 C3 -177.5(3) . . . . ?
C5 N1 C4 C3 1.9(4) . . . . ?
C2 C3 C4 N1 -1.8(5) . . . . ?
Mn1 O4 C7 O5 -21.0(4) 15_557 . . . ?
Mn1 O4 C7 O5 158.4(2) . . . . ?
O2 C1 O1 Mn1 20.8(5) . . . 5_664 ?
C2 C1 O1 Mn1 -160.6(2) . . . 5_664 ?
O4 C7 O5 Mn1 -26.1(5) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 967766'