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


data_ja12bpd1n

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H11 Mn N O6'
_chemical_formula_weight         236.09

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   14.3644(17)
_cell_length_b                   8.3180(10)
_cell_length_c                   8.8927(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.750(5)
_cell_angle_gamma                90.00
_cell_volume                     913.14(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4776
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      185(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  'APEXII 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            4783
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.11
_reflns_number_total             4783
_reflns_number_gt                3060
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0948P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_number_reflns         4783
_refine_ls_number_parameters     121
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.949
_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 0.0000 0.25159(15) 0.0000 0.0149(2) Uani 1 1 d U . .
O1 O 0.1597(5) 0.1451(8) 0.1658(10) 0.0240(16) Uani 1 1 d U . .
O2 O 0.0476(6) 0.5210(7) -0.3603(10) 0.0282(18) Uani 1 1 d U . .
O3 O 0.0492(5) 0.3373(8) -0.1791(10) 0.0256(17) Uani 1 1 d U . .
O4 O -0.0528(6) -0.0272(7) 0.3561(9) 0.0233(16) Uani 1 1 d U . .
O5 O -0.0522(5) 0.1614(7) 0.1783(9) 0.0208(15) Uani 1 1 d U . .
C21 C -0.3041(10) 0.2692(10) 0.0975(17) 0.034(3) Uani 1 1 d U . .
H21A H -0.3046 0.1561 0.0661 0.051 Uiso 1 1 calc R . .
H21B H -0.3117 0.3380 0.0024 0.051 Uiso 1 1 calc R . .
H21C H -0.3645 0.2891 0.1167 0.051 Uiso 1 1 calc R . .
C1 C 0.2496(11) 0.2131(6) 0.251(2) 0.0205(11) Uani 1 1 d U . .
H1 H 0.2505 0.3273 0.2528 0.025 Uiso 1 1 calc R . .
O11 O 0.3383(5) 0.1421(7) 0.3342(10) 0.0234(16) Uani 1 1 d U . .
C3 C 0.0348(7) 0.4743(12) -0.2411(16) 0.021(2) Uani 1 1 d U . .
H3 H 0.0110 0.5528 -0.1905 0.025 Uiso 1 1 calc R . .
C4 C -0.0250(8) 0.0272(12) 0.2548(16) 0.022(2) Uani 1 1 d U . .
H4 H 0.0209 -0.0384 0.2330 0.026 Uiso 1 1 calc R . .
N22 N -0.1969(5) 0.3072(6) 0.2654(10) 0.0300(13) Uani 1 1 d U . .
H22A H -0.1405 0.2614 0.2597 0.036 Uiso 1 1 calc R . .
H22B H -0.1863 0.4167 0.2758 0.036 Uiso 1 1 calc R . .
C23 C -0.1981(10) 0.2454(9) 0.4185(18) 0.036(3) Uani 1 1 d U . .
H23A H -0.1299 0.2733 0.5248 0.054 Uiso 1 1 calc R . .
H23B H -0.2063 0.1283 0.4097 0.054 Uiso 1 1 calc R . .
H23C H -0.2587 0.2933 0.4236 0.054 Uiso 1 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 0.0175(4) 0.0127(3) 0.0157(3) 0.0004(4) 0.0094(3) 0.0005(3)
O1 0.021(2) 0.021(4) 0.029(4) 0.008(3) 0.011(3) 0.004(3)
O2 0.045(4) 0.013(3) 0.037(5) 0.010(3) 0.028(4) 0.006(3)
O3 0.034(4) 0.021(4) 0.033(5) 0.011(3) 0.025(4) 0.010(3)
O4 0.032(4) 0.023(4) 0.024(5) 0.007(3) 0.021(3) 0.004(3)
O5 0.031(4) 0.013(3) 0.023(4) 0.006(3) 0.017(3) 0.002(3)
C21 0.032(5) 0.042(6) 0.034(4) 0.004(4) 0.020(4) 0.010(4)
C1 0.0173(19) 0.028(3) 0.017(3) 0.013(6) 0.0093(19) 0.006(4)
O11 0.016(2) 0.022(4) 0.026(4) -0.001(3) 0.006(3) 0.003(3)
C3 0.022(4) 0.018(4) 0.030(5) 0.001(3) 0.019(4) 0.005(3)
C4 0.028(4) 0.015(4) 0.024(5) 0.001(3) 0.014(4) -0.006(3)
N22 0.031(3) 0.021(3) 0.043(4) 0.000(3) 0.023(3) 0.003(2)
C23 0.029(6) 0.037(6) 0.032(3) 0.001(4) 0.009(4) -0.001(3)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.167(7) . ?
Mn1 O4 2.168(6) 2_554 ?
Mn1 O2 2.173(6) 2_565 ?
Mn1 O1 2.182(6) . ?
Mn1 O11 2.202(6) 4_454 ?
Mn1 O5 2.204(6) . ?
O1 C1 1.250(13) . ?
O2 C3 1.228(12) . ?
O2 Mn1 2.173(6) 2_564 ?
O3 C3 1.236(12) . ?
O4 C4 1.242(11) . ?
O4 Mn1 2.168(6) 2 ?
O5 C4 1.261(12) . ?
C21 N22 1.533(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 O11 1.247(13) . ?
C1 H1 0.9500 . ?
O11 Mn1 2.202(6) 4 ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
N22 C23 1.463(14) . ?
N22 H22A 0.9200 . ?
N22 H22B 0.9200 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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 O4 89.8(3) . 2_554 ?
O3 Mn1 O2 90.5(3) . 2_565 ?
O4 Mn1 O2 178.2(4) 2_554 2_565 ?
O3 Mn1 O1 90.3(3) . . ?
O4 Mn1 O1 88.8(3) 2_554 . ?
O2 Mn1 O1 93.0(3) 2_565 . ?
O3 Mn1 O11 90.3(3) . 4_454 ?
O4 Mn1 O11 91.1(3) 2_554 4_454 ?
O2 Mn1 O11 87.1(3) 2_565 4_454 ?
O1 Mn1 O11 179.4(4) . 4_454 ?
O3 Mn1 O5 178.9(3) . . ?
O4 Mn1 O5 89.2(2) 2_554 . ?
O2 Mn1 O5 90.5(2) 2_565 . ?
O1 Mn1 O5 90.1(2) . . ?
O11 Mn1 O5 89.3(2) 4_454 . ?
C1 O1 Mn1 129.0(6) . . ?
C3 O2 Mn1 128.8(6) . 2_564 ?
C3 O3 Mn1 126.0(6) . . ?
C4 O4 Mn1 126.6(6) . 2 ?
C4 O5 Mn1 124.3(6) . . ?
N22 C21 H21A 109.5 . . ?
N22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 C1 O1 124.8(5) . . ?
O11 C1 H1 117.6 . . ?
O1 C1 H1 117.6 . . ?
C1 O11 Mn1 127.9(6) . 4 ?
O2 C3 O3 127.7(9) . . ?
O2 C3 H3 116.2 . . ?
O3 C3 H3 116.2 . . ?
O4 C4 O5 126.0(8) . . ?
O4 C4 H4 117.0 . . ?
O5 C4 H4 117.0 . . ?
C23 N22 C21 110.5(8) . . ?
C23 N22 H22A 109.6 . . ?
C21 N22 H22A 109.6 . . ?
C23 N22 H22B 109.6 . . ?
C21 N22 H22B 109.6 . . ?
H22A N22 H22B 108.1 . . ?
N22 C23 H23A 109.5 . . ?
N22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O3 Mn1 O1 C1 64.9(11) . . . . ?
O4 Mn1 O1 C1 154.7(11) 2_554 . . . ?
O2 Mn1 O1 C1 -25.6(11) 2_565 . . . ?
O11 Mn1 O1 C1 -124(37) 4_454 . . . ?
O5 Mn1 O1 C1 -116.1(10) . . . . ?
O4 Mn1 O3 C3 138.3(8) 2_554 . . . ?
O2 Mn1 O3 C3 -39.9(9) 2_565 . . . ?
O1 Mn1 O3 C3 -132.9(8) . . . . ?
O11 Mn1 O3 C3 47.2(8) 4_454 . . . ?
O5 Mn1 O3 C3 114(17) . . . . ?
O3 Mn1 O5 C4 76(17) . . . . ?
O4 Mn1 O5 C4 51.2(8) 2_554 . . . ?
O2 Mn1 O5 C4 -130.6(8) 2_565 . . . ?
O1 Mn1 O5 C4 -37.6(8) . . . . ?
O11 Mn1 O5 C4 142.3(8) 4_454 . . . ?
Mn1 O1 C1 O11 -175.2(8) . . . . ?
O1 C1 O11 Mn1 -176.3(8) . . . 4 ?
Mn1 O2 C3 O3 169.4(7) 2_564 . . . ?
Mn1 O3 C3 O2 -169.0(7) . . . . ?
Mn1 O4 C4 O5 -176.4(7) 2 . . . ?
Mn1 O5 C4 O4 179.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.11
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.123
_database_code_depnum_ccdc_archive 'CCDC 980996'

data_ja12bpd20n

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H11 Mn N O6'
_chemical_formula_weight         236.09

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           trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   8.3544(5)
_cell_length_b                   8.3544(5)
_cell_length_c                   22.8701(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1382.38(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      190(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  'APEXII 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            342
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         26.99
_reflns_number_total             342
_reflns_number_gt                297
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0558P)²+4.4072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         342
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.200
_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
C2 C 0.6667 0.3333 0.0292(3) 0.0384(15) Uani 1 3 d S . .
N1 N 0.5777(13) 0.2444(13) 0.0833 0.026(2) Uani 0.33 2 d SP . .
H1 H 0.107(6) 0.3333 0.0833 0.014(10) Uiso 1 2 d S . .
Mn1 Mn 0.0000 0.0000 0.0000 0.0134(4) Uani 1 6 d S . .
O1 O 0.2223(3) 0.2089(3) 0.05463(9) 0.0246(6) Uani 1 1 d . . .
C1 C 0.2169(5) 0.3333 0.0833 0.0190(8) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C2 0.045(2) 0.045(2) 0.025(3) 0.000 0.000 0.0225(12)
N1 0.016(4) 0.016(4) 0.050(7) 0.001(2) -0.001(2) 0.011(4)
Mn1 0.0122(4) 0.0122(4) 0.0156(6) 0.000 0.000 0.0061(2)
O1 0.0208(11) 0.0215(11) 0.0309(11) -0.0108(9) -0.0064(8) 0.0102(9)
C1 0.0174(14) 0.0180(19) 0.0220(19) -0.0007(16) -0.0003(8) 0.0090(10)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C2 N1 1.444(8) 2_655 ?
C2 N1 1.444(8) . ?
C2 N1 1.444(8) 3_665 ?
N1 N1 1.287(19) 3_665 ?
N1 N1 1.287(19) 2_655 ?
N1 C2 1.444(8) 16_544 ?
Mn1 O1 2.1944(18) . ?
Mn1 O1 2.1944(18) 19 ?
Mn1 O1 2.1944(18) 21 ?
Mn1 O1 2.1944(18) 2 ?
Mn1 O1 2.1944(18) 20 ?
Mn1 O1 2.1944(18) 3 ?
O1 C1 1.249(3) . ?
C1 O1 1.249(3) 17_554 ?

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
N1 C2 N1 52.9(7) 2_655 . ?
N1 C2 N1 52.9(7) 2_655 3_665 ?
N1 C2 N1 52.9(7) . 3_665 ?
N1 N1 N1 60.000(2) 3_665 2_655 ?
N1 N1 C2 63.5(3) 3_665 16_544 ?
N1 N1 C2 63.5(3) 2_655 16_544 ?
N1 N1 C2 63.5(3) 3_665 . ?
N1 N1 C2 63.5(3) 2_655 . ?
C2 N1 C2 118.1(8) 16_544 . ?
O1 Mn1 O1 180.00(8) . 19 ?
O1 Mn1 O1 89.21(8) . 21 ?
O1 Mn1 O1 90.79(8) 19 21 ?
O1 Mn1 O1 90.79(8) . 2 ?
O1 Mn1 O1 89.21(8) 19 2 ?
O1 Mn1 O1 89.21(8) 21 2 ?
O1 Mn1 O1 89.21(8) . 20 ?
O1 Mn1 O1 90.79(8) 19 20 ?
O1 Mn1 O1 90.79(8) 21 20 ?
O1 Mn1 O1 180.00(10) 2 20 ?
O1 Mn1 O1 90.79(8) . 3 ?
O1 Mn1 O1 89.21(8) 19 3 ?
O1 Mn1 O1 180.00(10) 21 3 ?
O1 Mn1 O1 90.79(8) 2 3 ?
O1 Mn1 O1 89.21(8) 20 3 ?
C1 O1 Mn1 126.4(2) . . ?
O1 C1 O1 126.2(4) 17_554 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 980997'
