# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Ramon Vicente'
_publ_contact_author_email       RAMON.VICENTE@QI.UB.ES

_publ_section_title              
;
Rationa design of Manganese-mu-Azido
3D Compounds by using Diazines as Coligands:
Synthesis, Structure and Magnetic Behavior.
;
loop_
_publ_author_name
'Ramon Vicente'
'Brigitte Bitschnau'
'Andreas Egger'
'Franz A. Mautner'
'Beate Sodin'

data_ortbr3
_database_code_depnum_ccdc_archive 'CCDC 708023'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Mn(5-bromopyrimidine)(N3)2)n
_chemical_formula_moiety         'C4 H3 Br Mn N8'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C4 H3 Br Mn N8'
_chemical_formula_weight         297.98
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmca
_symmetry_space_group_name_Hall  '-C 2bc 2'

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

_cell_length_a                   12.728(3)
_cell_length_b                   11.487(2)
_cell_length_c                   12.116(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1771.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36
_cell_measurement_theta_min      9.2
_cell_measurement_theta_max      14.7

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    5.973
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_process_details   DIFABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_standards_number         3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_decay_%        3
_diffrn_reflns_number            4766
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.99
_reflns_number_total             1117
_reflns_number_gt                1058
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0271P)^2^+22.1290P] 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    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1117
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_all         0.1012
_refine_ls_wR_factor_ref         0.0995
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_gt       1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.7500 0.2500 0.5000 0.0076(2) Uani 1 d S .
N1 N 0.5935(2) 0.3338(3) 0.4390(2) 0.0109(6) Uani 1 d . .
C1 C 0.5934(3) 0.4151(3) 0.3593(3) 0.0144(7) Uani 1 d . .
H1 H 0.6569 0.4425 0.3316 0.017 Uiso 1 calc R .
C2 C 0.5000 0.4584(5) 0.3180(4) 0.0156(10) Uani 1 d S .
C3 C 0.5000 0.2974(4) 0.4757(4) 0.0107(9) Uani 1 d S .
H3 H 0.5000 0.2419 0.5316 0.013 Uiso 1 calc SR .
Br1 Br 0.5000 0.57330(6) 0.20746(6) 0.0343(3) Uani 1 d S .
N11 N 0.7346(5) 0.3418(6) 0.6565(5) 0.0122(12) Uani 0.50 d P -1
N12 N 0.7641(8) 0.3140(5) 0.7450(16) 0.012(2) Uani 0.50 d P -1
N13 N 0.7951(7) 0.2888(9) 0.8317(6) 0.029(2) Uani 0.50 d P -1
N21 N 0.8367(6) 0.3999(6) 0.4320(7) 0.0162(14) Uani 0.50 d P -1
N22 N 0.8330(5) 0.4922(7) 0.4730(4) 0.0119(13) Uani 0.50 d P -1
N23 N 0.8332(6) 0.5856(7) 0.5141(8) 0.0199(15) Uani 0.50 d P -1

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 0.0102(4) 0.0096(4) 0.0031(3) 0.0005(2) -0.0007(2) 0.0000(3)
N1 0.0127(13) 0.0135(13) 0.0065(12) -0.0006(10) -0.0015(10) 0.0002(11)
C1 0.0114(15) 0.015(2) 0.017(2) 0.0068(13) 0.0012(13) 0.0001(12)
C2 0.015(2) 0.019(2) 0.013(2) 0.010(2) 0.000 0.000
C3 0.013(2) 0.012(2) 0.007(2) -0.002(2) 0.000 0.000
Br1 0.0136(3) 0.0450(4) 0.0443(4) 0.0402(3) 0.000 0.000
N11 0.016(3) 0.014(3) 0.006(2) 0.000(2) -0.001(2) 0.003(2)
N12 0.012(5) 0.014(2) 0.010(3) 0.000(3) 0.000(4) -0.002(2)
N13 0.029(3) 0.043(4) 0.014(3) 0.010(3) 0.001(3) -0.001(3)
N21 0.018(3) 0.017(3) 0.013(3) 0.003(3) 0.003(3) -0.003(2)
N22 0.009(2) 0.015(3) 0.013(3) 0.002(3) 0.001(2) -0.003(2)
N23 0.020(3) 0.015(3) 0.025(3) 0.003(3) 0.002(3) 0.005(2)

_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 N13 2.165(8) 7_646 yes
Mn1 N13 2.165(8) 11_565 yes
Mn1 N23 2.172(8) 16_645 yes
Mn1 N23 2.172(8) 4_566 yes
Mn1 N11 2.179(6) . yes
Mn1 N11 2.179(6) 13_656 yes
Mn1 N21 2.204(7) 13_656 yes
Mn1 N21 2.204(7) . yes
Mn1 N1 2.333(3) 13_656 yes
Mn1 N1 2.333(3) . yes
N1 C3 1.338(4) . ?
N1 C1 1.343(4) . ?
C1 C2 1.382(4) . ?
C1 H1 0.93 . ?
C2 C1 1.382(4) 12_655 ?
C2 Br1 1.880(5) . yes
C3 N1 1.338(4) 12_655 ?
C3 H3 0.93 . ?
N11 N12 1.18(2) . yes
N12 N13 1.16(2) . yes
N13 Mn1 2.165(8) 7_646 ?
N21 N22 1.173(10) . yes
N22 N23 1.182(12) . yes
N23 Mn1 2.172(8) 4_566 ?

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
N13 Mn1 N13 180.0 7_646 11_565 yes
N13 Mn1 N23 88.6(4) 7_646 16_645 ?
N13 Mn1 N23 91.4(4) 11_565 16_645 ?
N13 Mn1 N23 91.4(4) 7_646 4_566 yes
N13 Mn1 N23 88.6(4) 11_565 4_566 ?
N23 Mn1 N23 180.0 16_645 4_566 ?
N13 Mn1 N11 19.4(2) 7_646 . yes
N13 Mn1 N11 160.6(2) 11_565 . ?
N23 Mn1 N11 108.0(3) 16_645 . ?
N23 Mn1 N11 72.0(3) 4_566 . ?
N13 Mn1 N11 160.6(2) 7_646 13_656 ?
N13 Mn1 N11 19.4(2) 11_565 13_656 ?
N23 Mn1 N11 72.0(3) 16_645 13_656 ?
N23 Mn1 N11 108.0(3) 4_566 13_656 ?
N11 Mn1 N11 180.0 . 13_656 ?
N13 Mn1 N21 71.1(3) 7_646 13_656 ?
N13 Mn1 N21 108.9(3) 11_565 13_656 ?
N23 Mn1 N21 17.7(2) 16_645 13_656 yes
N23 Mn1 N21 162.3(2) 4_566 13_656 ?
N11 Mn1 N21 90.4(3) . 13_656 ?
N11 Mn1 N21 89.6(3) 13_656 13_656 ?
N13 Mn1 N21 108.9(3) 7_646 . ?
N13 Mn1 N21 71.1(3) 11_565 . ?
N23 Mn1 N21 162.3(2) 16_645 . ?
N23 Mn1 N21 17.7(2) 4_566 . yes
N11 Mn1 N21 89.6(3) . . ?
N11 Mn1 N21 90.4(3) 13_656 . yes
N21 Mn1 N21 180.0 13_656 . ?
N13 Mn1 N1 90.7(2) 7_646 13_656 yes
N13 Mn1 N1 89.3(2) 11_565 13_656 ?
N23 Mn1 N1 91.9(2) 16_645 13_656 yes
N23 Mn1 N1 88.1(2) 4_566 13_656 ?
N11 Mn1 N1 90.0(2) . 13_656 yes
N11 Mn1 N1 90.0(2) 13_656 13_656 ?
N21 Mn1 N1 89.2(2) 13_656 13_656 ?
N21 Mn1 N1 90.8(2) . 13_656 yes
N13 Mn1 N1 89.3(2) 7_646 . ?
N13 Mn1 N1 90.7(2) 11_565 . ?
N23 Mn1 N1 88.1(2) 16_645 . ?
N23 Mn1 N1 91.9(2) 4_566 . yes
N11 Mn1 N1 90.0(2) . . ?
N11 Mn1 N1 90.0(2) 13_656 . ?
N21 Mn1 N1 90.8(2) 13_656 . ?
N21 Mn1 N1 89.2(2) . . ?
N1 Mn1 N1 180.0 13_656 . ?
C3 N1 C1 117.2(3) . . ?
C3 N1 Mn1 121.7(3) . . ?
C1 N1 Mn1 121.0(2) . . ?
N1 C1 C2 120.7(3) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C1 118.7(4) 12_655 . ?
C1 C2 Br1 120.7(2) 12_655 . ?
C1 C2 Br1 120.7(2) . . ?
N1 C3 N1 125.6(4) . 12_655 ?
N1 C3 H3 117.2 . . ?
N1 C3 H3 117.2 12_655 . ?
N12 N11 Mn1 129.1(6) . . yes
N13 N12 N11 178.2(10) . . yes
N12 N13 Mn1 144.6(8) . 7_646 yes
N22 N21 Mn1 121.9(6) . . yes
N21 N22 N23 177.6(8) . . yes
N22 N23 Mn1 139.0(7) . 4_566 yes

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
N13 Mn1 N1 C3 -55.8(4) 7_646 . . . ?
N13 Mn1 N1 C3 124.2(4) 11_565 . . . ?
N23 Mn1 N1 C3 32.8(4) 16_645 . . . ?
N23 Mn1 N1 C3 -147.2(4) 4_566 . . . ?
N11 Mn1 N1 C3 -75.2(4) . . . . ?
N11 Mn1 N1 C3 104.8(4) 13_656 . . . ?
N21 Mn1 N1 C3 15.3(4) 13_656 . . . ?
N21 Mn1 N1 C3 -164.7(4) . . . . ?
N13 Mn1 N1 C1 129.1(4) 7_646 . . . ?
N13 Mn1 N1 C1 -50.9(4) 11_565 . . . ?
N23 Mn1 N1 C1 -142.3(4) 16_645 . . . ?
N23 Mn1 N1 C1 37.7(4) 4_566 . . . ?
N11 Mn1 N1 C1 109.7(3) . . . . ?
N11 Mn1 N1 C1 -70.3(3) 13_656 . . . ?
N21 Mn1 N1 C1 -159.8(3) 13_656 . . . ?
N21 Mn1 N1 C1 20.2(3) . . . . ?
C3 N1 C1 C2 0.1(6) . . . . ?
Mn1 N1 C1 C2 175.4(3) . . . . ?
N1 C1 C2 C1 -1.0(8) . . . 12_655 ?
N1 C1 C2 Br1 179.4(3) . . . . ?
C1 N1 C3 N1 0.9(7) . . . 12_655 ?
Mn1 N1 C3 N1 -174.4(3) . . . 12_655 ?
N13 Mn1 N11 N12 62.1(11) 7_646 . . . ?
N13 Mn1 N11 N12 -117.9(11) 11_565 . . . ?
N23 Mn1 N11 N12 62.0(9) 16_645 . . . ?
N23 Mn1 N11 N12 -118.0(9) 4_566 . . . ?
N21 Mn1 N11 N12 59.2(9) 13_656 . . . ?
N21 Mn1 N11 N12 -120.8(9) . . . . ?
N1 Mn1 N11 N12 -30.0(9) 13_656 . . . ?
N1 Mn1 N11 N12 150.0(9) . . . . ?
N13 Mn1 N21 N22 -17.2(8) 7_646 . . . ?
N13 Mn1 N21 N22 162.8(8) 11_565 . . . ?
N23 Mn1 N21 N22 153.2(8) 16_645 . . . ?
N23 Mn1 N21 N22 -26.8(8) 4_566 . . . ?
N11 Mn1 N21 N22 -18.2(7) . . . . ?
N11 Mn1 N21 N22 161.8(7) 13_656 . . . ?
N1 Mn1 N21 N22 -108.2(7) 13_656 . . . ?
N1 Mn1 N21 N22 71.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.00
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 1.00
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.168

# Attachment 'fm409nf3.cif'

data_fm409new
_database_code_depnum_ccdc_archive 'CCDC 708024'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Mn(N3)2(Me-pyz))n
_chemical_formula_moiety         'C5 H6 Mn N8'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C5 H6 Mn N8'
_chemical_formula_weight         233.12
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2
_symmetry_space_group_name_Hall  'F 2 -2d'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   15.856(3)
_cell_length_b                   30.592(6)
_cell_length_c                   7.4310(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3604.5(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    36
_cell_measurement_theta_min      7.2
_cell_measurement_theta_max      14.6

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   DIFABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(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       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_standards_number         3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '100 min'
_diffrn_standards_decay_%        3
_diffrn_reflns_number            3878
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1724
_reflns_number_gt                1494
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Sheldrick, 1994)'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 3 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0000P)^2^+3.5023P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(5)
_refine_ls_number_reflns         1721
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_all         0.1042
_refine_ls_wR_factor_ref         0.0940
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.147
_refine_ls_restrained_S_gt       1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.23083(4) 0.19446(2) 0.26330(12) 0.01034(12) Uani 1 d . .
N11 N 0.1642(2) 0.25888(12) 0.2651(6) 0.0145(8) Uani 1 d . .
N12 N 0.0907(2) 0.26377(13) 0.3028(5) 0.0183(10) Uani 1 d . .
N13 N 0.0212(3) 0.2693(2) 0.3392(8) 0.0411(15) Uani 1 d . .
N21 N 0.1051(2) 0.16405(12) 0.2562(6) 0.0184(9) Uani 1 d . .
N22 N 0.0741(2) 0.14146(13) 0.1459(5) 0.0138(9) Uani 1 d . .
N23 N 0.2930(3) 0.13064(13) 0.2849(6) 0.0244(10) Uani 1 d . .
N1 N 0.2417(2) 0.19104(13) -0.0503(6) 0.0125(10) Uani 1 d . .
C1 C 0.3100(3) 0.1831(2) -0.1506(6) 0.0112(10) Uani 1 d . .
C2 C 0.3045(3) 0.1849(2) -0.3387(7) 0.0144(11) Uani 1 d . .
H2 H 0.3531 0.1800 -0.4059 0.017 Uiso 1 calc R .
N2 N 0.2325(2) 0.19346(13) 0.5741(6) 0.0123(11) Uani 1 d . .
C3 C 0.1641(3) 0.2007(2) -0.3241(6) 0.0135(11) Uani 1 d . .
H3 H 0.1126 0.2062 -0.3795 0.016 Uiso 1 calc R .
C4 C 0.1687(3) 0.2001(2) -0.1375(7) 0.0148(12) Uani 1 d . .
H4 H 0.1205 0.2060 -0.0707 0.018 Uiso 1 calc R .
C5 C 0.3938(3) 0.1739(2) -0.0651(7) 0.0187(12) Uani 1 d . .
H5A H 0.4272 0.1563 -0.1447 0.028 Uiso 1 calc R .
H5B H 0.3854 0.1586 0.0463 0.028 Uiso 1 calc R .
H5C H 0.4225 0.2010 -0.0422 0.028 Uiso 1 calc 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 0.0112(2) 0.0120(3) 0.0078(2) 0.0001(3) -0.0004(3) 0.0005(3)
N11 0.008(2) 0.019(2) 0.017(2) 0.002(2) 0.000(2) 0.001(2)
N12 0.018(2) 0.018(2) 0.019(2) 0.005(2) 0.000(2) 0.000(2)
N13 0.017(2) 0.037(3) 0.069(4) 0.009(3) 0.014(2) 0.004(2)
N21 0.018(2) 0.022(2) 0.015(2) 0.000(2) 0.003(2) -0.006(2)
N22 0.019(2) 0.013(2) 0.009(2) 0.004(2) 0.005(2) -0.004(2)
N23 0.038(2) 0.022(2) 0.013(2) -0.002(2) 0.001(2) 0.013(2)
N1 0.012(2) 0.009(2) 0.016(2) -0.001(2) -0.0017(15) 0.001(2)
C1 0.007(2) 0.010(2) 0.016(2) 0.001(2) 0.003(2) -0.001(2)
C2 0.020(2) 0.011(2) 0.011(2) 0.002(2) 0.001(2) -0.002(2)
N2 0.015(2) 0.016(2) 0.005(2) -0.002(2) 0.0006(15) -0.001(2)
C3 0.012(2) 0.013(2) 0.015(2) 0.001(2) 0.000(2) 0.002(2)
C4 0.015(2) 0.017(3) 0.013(3) -0.003(2) 0.005(2) -0.002(2)
C5 0.017(2) 0.027(3) 0.012(2) -0.002(2) 0.003(2) 0.002(2)

_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 N11 2.192(4) 14 ?
Mn1 N23 2.193(4) . ?
Mn1 N21 2.201(4) . ?
Mn1 N11 2.236(4) . ?
Mn1 N2 2.310(4) . ?
Mn1 N1 2.339(4) . ?
N11 N12 1.208(5) . ?
N11 Mn1 2.192(4) 14 ?
N12 N13 1.148(6) . ?
N21 N22 1.179(6) . ?
N22 N23 1.175(5) 11_454 ?
N23 N22 1.175(5) 3 ?
N1 C1 1.337(6) . ?
N1 C4 1.354(6) . ?
C1 C2 1.401(6) . ?
C1 C5 1.500(6) . ?
C2 N2 1.338(7) 1_554 ?
C2 H2 0.93 . ?
N2 C2 1.338(7) 1_556 ?
N2 C3 1.340(6) 1_556 ?
C3 N2 1.340(6) 1_554 ?
C3 C4 1.389(6) . ?
C3 H3 0.93 . ?
C4 H4 0.93 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?

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

N11 Mn1 N23 103.79(15) 14 . ?
N11 Mn1 N21 164.36(13) 14 . ?
N23 Mn1 N21 91.9(2) . . ?
N11 Mn1 N11 77.56(14) 14 . ?
N23 Mn1 N11 175.2(2) . . ?
N21 Mn1 N11 86.84(14) . . ?
N11 Mn1 N2 89.6(2) 14 . ?
N23 Mn1 N2 84.8(2) . . ?
N21 Mn1 N2 91.7(2) . . ?
N11 Mn1 N2 90.6(2) . . ?
N11 Mn1 N1 88.8(2) 14 . ?
N23 Mn1 N1 90.0(2) . . ?
N21 Mn1 N1 91.3(2) . . ?
N11 Mn1 N1 94.6(2) . . ?
N2 Mn1 N1 174.11(13) . . ?
N12 N11 Mn1 130.8(3) . 14 ?
N12 N11 Mn1 124.5(3) . . ?
Mn1 N11 Mn1 102.44(14) 14 . ?
N13 N12 N11 178.6(5) . . ?
N22 N21 Mn1 130.0(3) . . ?
N23 N22 N21 179.3(5) 11_454 . ?
N22 N23 Mn1 138.8(3) 3 . ?
C1 N1 C4 117.5(4) . . ?
C1 N1 Mn1 128.5(3) . . ?
C4 N1 Mn1 113.9(3) . . ?
N1 C1 C2 119.9(5) . . ?
N1 C1 C5 121.1(4) . . ?
C2 C1 C5 119.0(5) . . ?
N2 C2 C1 122.9(5) 1_554 . ?
N2 C2 H2 118.5 1_554 . ?
C1 C2 H2 118.5 . . ?
C2 N2 C3 116.7(5) 1_556 1_556 ?
C2 N2 Mn1 119.8(3) 1_556 . ?
C3 N2 Mn1 123.6(3) 1_556 . ?
N2 C3 C4 121.3(5) 1_554 . ?
N2 C3 H3 119.4 1_554 . ?
C4 C3 H3 119.4 . . ?
N1 C4 C3 121.7(5) . . ?
N1 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
N11 Mn1 N11 N12 -163.6(3) 14 . . . ?
N21 Mn1 N11 N12 17.5(4) . . . . ?
N2 Mn1 N11 N12 -74.1(4) . . . . ?
N1 Mn1 N11 N12 108.6(4) . . . . ?
N11 Mn1 N21 N22 113.9(7) 14 . . . ?
N23 Mn1 N21 N22 -66.6(4) . . . . ?
N11 Mn1 N21 N22 118.0(4) . . . . ?
N2 Mn1 N21 N22 -151.5(4) . . . . ?
N1 Mn1 N21 N22 23.5(4) . . . . ?
N11 Mn1 N23 N22 78.5(5) 14 . . 3 ?
N21 Mn1 N23 N22 -101.4(5) . . . 3 ?
N2 Mn1 N23 N22 -9.9(5) . . . 3 ?
N1 Mn1 N23 N22 167.3(5) . . . 3 ?
N11 Mn1 N1 C1 52.1(4) 14 . . . ?
N23 Mn1 N1 C1 -51.7(4) . . . . ?
N21 Mn1 N1 C1 -143.5(4) . . . . ?
N11 Mn1 N1 C1 129.5(4) . . . . ?
N11 Mn1 N1 C4 -125.2(3) 14 . . . ?
N23 Mn1 N1 C4 131.0(3) . . . . ?
N21 Mn1 N1 C4 39.2(3) . . . . ?
N11 Mn1 N1 C4 -47.8(3) . . . . ?
C4 N1 C1 C2 0.9(7) . . . . ?
C4 N1 C1 C5 178.5(5) . . . . ?
C5 C1 C2 N2 -179.2(4) . . . 1_554 ?
N11 Mn1 N2 C2 -53.2(4) 14 . . 1_556 ?
N23 Mn1 N2 C2 50.7(4) . . . 1_556 ?
N21 Mn1 N2 C2 142.4(4) . . . 1_556 ?
N11 Mn1 N2 C2 -130.7(4) . . . 1_556 ?
N11 Mn1 N2 C3 127.5(4) 14 . . 1_556 ?
N23 Mn1 N2 C3 -128.6(4) . . . 1_556 ?
N21 Mn1 N2 C3 -36.9(4) . . . 1_556 ?
N11 Mn1 N2 C3 49.9(4) . . . 1_556 ?
C1 N1 C4 C3 0.7(7) . . . . ?
Mn1 N1 C4 C3 178.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.79
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.79
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.090


data_fm420a
_database_code_depnum_ccdc_archive 'CCDC 708025'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Mn(2-acetylpyridine)(N3)2)n
_chemical_formula_moiety         'C7 H7 Mn N7 O'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C7 H7 Mn N7 O'
_chemical_formula_weight         260.14
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Ia
_symmetry_space_group_name_Hall  'I -2ya'

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

_cell_length_a                   8.570(3)
_cell_length_b                   11.545(4)
_cell_length_c                   10.911(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.34(3)
_cell_angle_gamma                90.00
_cell_volume                     1012.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46
_cell_measurement_theta_min      10.6
_cell_measurement_theta_max      15.5

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   DIFABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_standards_number         3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_decay_%        2
_diffrn_reflns_number            2713
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1341
_reflns_number_gt                1321
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0130P)^2^+1.6412P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         1341
_refine_ls_number_parameters     146
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_all         0.0585
_refine_ls_wR_factor_ref         0.0583
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_gt       1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.92808(4) 0.17614(3) 0.05779(4) 0.01709(9) Uani 1 d . .
N11 N 0.8359(3) 0.0031(2) 0.0634(3) 0.0322(6) Uani 1 d . .
N12 N 0.7180(3) -0.0536(2) 0.0119(2) 0.0204(4) Uani 1 d . .
N13 N 1.1044(3) 0.1140(2) -0.0394(2) 0.0242(5) Uani 1 d . .
N21 N 0.7646(3) 0.2333(2) -0.1311(3) 0.0256(5) Uani 1 d . .
N22 N 0.7739(3) 0.2380(2) -0.2347(2) 0.0203(4) Uani 1 d . .
N23 N 0.7742(3) 0.2583(2) 0.1580(3) 0.0318(6) Uani 1 d . .
O1 O 1.0891(2) 0.3402(2) 0.1126(2) 0.0260(4) Uani 1 d . .
N1 N 1.1413(2) 0.1425(2) 0.2445(2) 0.0183(4) Uani 1 d . .
C1 C 1.1701(3) 0.0419(2) 0.3074(3) 0.0237(5) Uani 1 d . .
H1 H 1.0924 -0.0173 0.2771 0.028 Uiso 1 calc R .
C2 C 1.3100(3) 0.0211(2) 0.4156(3) 0.0283(6) Uani 1 d . .
H2 H 1.3256 -0.0503 0.4576 0.034 Uiso 1 calc R .
C3 C 1.4263(3) 0.1083(2) 0.4603(3) 0.0272(6) Uani 1 d . .
H3 H 1.5219 0.0965 0.5328 0.033 Uiso 1 calc R .
C4 C 1.3982(3) 0.2138(2) 0.3952(3) 0.0245(5) Uani 1 d . .
H4 H 1.4742 0.2741 0.4235 0.029 Uiso 1 calc R .
C5 C 1.2556(3) 0.2273(2) 0.2881(3) 0.0187(5) Uani 1 d . .
C6 C 1.2150(3) 0.3354(2) 0.2083(3) 0.0222(5) Uani 1 d . .
C7 C 1.3337(4) 0.4347(2) 0.2461(3) 0.0298(6) Uani 1 d . .
H7A H 1.4411 0.4100 0.2472 0.045 Uiso 1 calc R .
H7B H 1.3424 0.4617 0.3315 0.045 Uiso 1 calc R .
H7C H 1.2939 0.4964 0.1840 0.045 Uiso 1 calc 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 0.01650(14) 0.01778(15) 0.0173(2) -0.0007(2) 0.00620(12) -0.0001(2)
N11 0.0343(12) 0.0335(13) 0.0297(14) -0.0012(11) 0.0122(11) -0.0150(10)
N12 0.0239(10) 0.0190(9) 0.0219(11) 0.0016(9) 0.0125(9) 0.0008(8)
N13 0.0217(11) 0.0257(11) 0.0279(13) 0.0037(10) 0.0121(10) 0.0051(9)
N21 0.0204(10) 0.0363(13) 0.0215(12) 0.0036(10) 0.0092(9) 0.0075(9)
N22 0.0179(10) 0.0225(11) 0.0199(11) 0.0004(9) 0.0057(9) -0.0026(8)
N23 0.0325(13) 0.0425(15) 0.0236(13) 0.0000(12) 0.0139(11) 0.0109(10)
O1 0.0280(9) 0.0198(9) 0.0281(11) 0.0014(8) 0.0070(9) -0.0013(7)
N1 0.0178(9) 0.0199(10) 0.0170(11) -0.0006(9) 0.0057(9) 0.0000(8)
C1 0.0277(12) 0.0193(12) 0.0247(14) -0.0006(11) 0.0100(11) -0.0022(10)
C2 0.0325(14) 0.0247(13) 0.0277(15) 0.0051(12) 0.0104(12) 0.0079(11)
C3 0.0214(11) 0.0342(14) 0.0236(14) 0.0040(12) 0.0047(11) 0.0074(11)
C4 0.0207(12) 0.0267(13) 0.0269(14) -0.0042(12) 0.0092(11) -0.0024(10)
C5 0.0176(11) 0.0187(11) 0.0216(13) -0.0016(10) 0.0088(10) -0.0003(9)
C6 0.0232(12) 0.0196(12) 0.0259(14) -0.0044(10) 0.0114(11) -0.0017(9)
C7 0.039(2) 0.0235(13) 0.031(2) -0.0032(12) 0.0170(13) -0.0106(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 N21 2.154(3) . yes
Mn1 N11 2.157(3) . yes
Mn1 N23 2.200(3) . yes
Mn1 N13 2.244(2) . yes
Mn1 N1 2.248(2) . yes
Mn1 O1 2.297(2) . yes
N11 N12 1.170(3) . yes
N12 N13 1.170(3) 2_455 yes
N13 N12 1.170(3) 2 ?
N21 N22 1.161(4) . yes
N22 N23 1.172(4) 4_454 yes
N23 N22 1.172(4) 4_455 ?
O1 C6 1.214(4) . yes
N1 C1 1.328(3) . ?
N1 C5 1.349(3) . ?
C1 C2 1.380(4) . ?
C1 H1 0.93 . ?
C2 C3 1.381(4) . ?
C2 H2 0.93 . ?
C3 C4 1.388(4) . ?
C3 H3 0.93 . ?
C4 C5 1.376(4) . ?
C4 H4 0.93 . ?
C5 C6 1.492(4) . ?
C6 C7 1.493(3) . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?

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
N21 Mn1 N11 100.85(10) . . yes
N21 Mn1 N23 92.32(10) . . yes
N11 Mn1 N23 95.53(11) . . yes
N21 Mn1 N13 88.10(9) . . yes
N11 Mn1 N13 91.77(9) . . yes
N23 Mn1 N13 172.48(10) . . yes
N21 Mn1 N1 166.84(9) . . yes
N11 Mn1 N1 90.26(9) . . yes
N23 Mn1 N1 93.61(10) . . yes
N13 Mn1 N1 84.50(9) . . yes
N21 Mn1 O1 97.39(9) . . yes
N11 Mn1 O1 161.65(9) . . yes
N23 Mn1 O1 85.69(10) . . yes
N13 Mn1 O1 86.80(8) . . yes
N1 Mn1 O1 71.39(8) . . yes
N12 N11 Mn1 140.2(2) . . yes
N13 N12 N11 177.3(3) 2_455 . yes
N12 N13 Mn1 123.4(2) 2 . yes
N22 N21 Mn1 134.7(2) . . yes
N21 N22 N23 176.3(3) . 4_454 yes
N22 N23 Mn1 136.2(2) 4_455 . yes
C6 O1 Mn1 117.4(2) . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 Mn1 124.4(2) . . ?
C5 N1 Mn1 117.1(2) . . ?
N1 C1 C2 122.9(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 C6 114.1(2) . . ?
C4 C5 C6 123.3(2) . . ?
O1 C6 C5 119.8(2) . . ?
O1 C6 C7 121.3(3) . . ?
C5 C6 C7 118.9(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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
N21 Mn1 N11 N12 -18.0(4) . . . . ?
N23 Mn1 N11 N12 75.4(4) . . . . ?
N13 Mn1 N11 N12 -106.4(4) . . . . ?
N1 Mn1 N11 N12 169.1(4) . . . . ?
O1 Mn1 N11 N12 168.4(3) . . . . ?
N21 Mn1 N13 N12 -167.5(2) . . . 2 ?
N11 Mn1 N13 N12 -66.7(2) . . . 2 ?
N1 Mn1 N13 N12 23.4(2) . . . 2 ?
O1 Mn1 N13 N12 95.0(2) . . . 2 ?
N11 Mn1 N21 N22 -97.3(3) . . . . ?
N23 Mn1 N21 N22 166.7(3) . . . . ?
N13 Mn1 N21 N22 -5.8(3) . . . . ?
N1 Mn1 N21 N22 49.9(6) . . . . ?
O1 Mn1 N21 N22 80.7(3) . . . . ?
N21 Mn1 N23 N22 175.0(4) . . . 4_455 ?
N11 Mn1 N23 N22 73.8(4) . . . 4_455 ?
N1 Mn1 N23 N22 -16.8(4) . . . 4_455 ?
O1 Mn1 N23 N22 -87.8(4) . . . 4_455 ?
N21 Mn1 O1 C6 -169.5(2) . . . . ?
N11 Mn1 O1 C6 4.1(4) . . . . ?
N23 Mn1 O1 C6 98.7(2) . . . . ?
N13 Mn1 O1 C6 -81.8(2) . . . . ?
N1 Mn1 O1 C6 3.4(2) . . . . ?
N21 Mn1 N1 C1 -144.9(4) . . . . ?
N11 Mn1 N1 C1 2.9(2) . . . . ?
N23 Mn1 N1 C1 98.4(2) . . . . ?
N13 Mn1 N1 C1 -88.9(2) . . . . ?
O1 Mn1 N1 C1 -177.4(2) . . . . ?
N21 Mn1 N1 C5 28.5(5) . . . . ?
N11 Mn1 N1 C5 176.3(2) . . . . ?
N23 Mn1 N1 C5 -88.1(2) . . . . ?
N13 Mn1 N1 C5 84.6(2) . . . . ?
O1 Mn1 N1 C5 -3.9(2) . . . . ?
C5 N1 C1 C2 0.8(4) . . . . ?
Mn1 N1 C1 C2 174.3(2) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C1 N1 C5 C4 -0.9(4) . . . . ?
Mn1 N1 C5 C4 -174.8(2) . . . . ?
C1 N1 C5 C6 177.9(2) . . . . ?
Mn1 N1 C5 C6 4.0(3) . . . . ?
C3 C4 C5 N1 0.6(4) . . . . ?
C3 C4 C5 C6 -178.1(3) . . . . ?
Mn1 O1 C6 C5 -2.6(3) . . . . ?
Mn1 O1 C6 C7 175.6(2) . . . . ?
N1 C5 C6 O1 -0.9(4) . . . . ?
C4 C5 C6 O1 177.9(3) . . . . ?
N1 C5 C6 C7 -179.2(2) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.00
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.00
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.054