# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1561249'
_audit_update_record             
;
2017-07-09 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Mn2MoN3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H12 Mn2 Mo N12 O5'
_chemical_formula_weight         562.12

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'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.9694(3)
_cell_length_b                   11.9694(3)
_cell_length_c                   13.1021(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1877.09(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3958
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.032
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON50 CMOS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7342
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.404
_diffrn_reflns_theta_max         28.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1220
_reflns_number_gt                1085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+3.9044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1220
_refine_ls_number_parameters     93
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.5000 0.5000 0.74944(2) 0.00500(10) Uani 1 4 d S T P . .
Mn1 Mn 0.18837(3) 0.30822(3) 0.5000 0.00723(11) Uani 1 2 d S T P . .
O2 O 0.3921(4) 0.1152(3) 0.7066(3) 0.0195(9) Uani 0.75 1 d D . P . .
N5 N 0.404(3) 0.1179(19) 0.705(3) 0.072(10) Uani 0.25 1 d D U P . .
O1 O 0.29418(17) 0.15112(17) 0.5000 0.0193(4) Uani 1 2 d DS T P . .
N3 N 0.0829(2) 0.4530(2) 0.5000 0.0468(10) Uani 1 2 d S T P . .
C1 C 0.55033(14) 0.64146(15) 0.83937(15) 0.0105(4) Uani 1 1 d . . . . .
N1 N 0.58407(14) 0.71606(14) 0.88618(13) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.36734(14) 0.42506(14) 0.66144(15) 0.0103(3) Uani 1 1 d . . . . .
N4 N 0.0000 0.5000 0.5000 0.0142(6) Uani 1 4 d S T P . .
N2 N 0.29722(14) 0.37903(13) 0.61854(13) 0.0156(3) Uani 1 1 d . . . . .
H1B H 0.318(5) 0.140(5) 0.567(2) 0.18(3) Uiso 1 1 d D . . . .
H2A H 0.359(3) 0.166(3) 0.747(3) 0.092(15) Uiso 1 1 d D . . . .
H2B H 0.384(6) 0.043(2) 0.728(5) 0.19(3) Uiso 1 1 d D . . . .


_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
Mo1 C1 2.1490(18) . ?
Mo1 C1 2.1490(18) 3_565 ?
Mo1 C1 2.1490(18) 4_665 ?
Mo1 C1 2.1490(18) 2_655 ?
Mo1 C2 2.1576(18) . ?
Mo1 C2 2.1576(18) 2_655 ?
Mo1 C2 2.1576(18) 4_665 ?
Mo1 C2 2.1576(18) 3_565 ?
Mn1 N3 2.144(3) . ?
Mn1 N2 2.1973(17) . ?
Mn1 N2 2.1974(17) 12_556 ?
Mn1 N1 2.2360(16) 5_444 ?
Mn1 N1 2.2360(16) 16_446 ?
Mn1 O1 2.267(2) . ?
O2 H2A 0.894(19) . ?
O2 H2B 0.912(19) . ?
N5 H2A 0.960(19) . ?
N5 H2B 0.977(19) . ?
O1 H1B 0.93(2) . ?
N3 N4 1.141(3) . ?
C1 N1 1.156(2) . ?
N1 Mn1 2.2360(16) 5 ?
C2 N2 1.151(2) . ?
N4 N3 1.141(3) 9_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
C1 Mo1 C1 72.51(5) . 3_565 ?
C1 Mo1 C1 113.50(10) . 4_665 ?
C1 Mo1 C1 72.51(5) 3_565 4_665 ?
C1 Mo1 C1 72.51(5) . 2_655 ?
C1 Mo1 C1 113.50(10) 3_565 2_655 ?
C1 Mo1 C1 72.51(5) 4_665 2_655 ?
C1 Mo1 C2 145.78(6) . . ?
C1 Mo1 C2 139.14(6) 3_565 . ?
C1 Mo1 C2 76.06(7) 4_665 . ?
C1 Mo1 C2 80.19(7) 2_655 . ?
C1 Mo1 C2 139.14(6) . 2_655 ?
C1 Mo1 C2 76.06(7) 3_565 2_655 ?
C1 Mo1 C2 80.19(7) 4_665 2_655 ?
C1 Mo1 C2 145.78(6) 2_655 2_655 ?
C2 Mo1 C2 73.41(5) . 2_655 ?
C1 Mo1 C2 76.06(7) . 4_665 ?
C1 Mo1 C2 80.19(7) 3_565 4_665 ?
C1 Mo1 C2 145.78(6) 4_665 4_665 ?
C1 Mo1 C2 139.14(6) 2_655 4_665 ?
C2 Mo1 C2 115.40(10) . 4_665 ?
C2 Mo1 C2 73.41(5) 2_655 4_665 ?
C1 Mo1 C2 80.19(7) . 3_565 ?
C1 Mo1 C2 145.78(6) 3_565 3_565 ?
C1 Mo1 C2 139.14(6) 4_665 3_565 ?
C1 Mo1 C2 76.06(7) 2_655 3_565 ?
C2 Mo1 C2 73.41(5) . 3_565 ?
C2 Mo1 C2 115.40(10) 2_655 3_565 ?
C2 Mo1 C2 73.41(5) 4_665 3_565 ?
N3 Mn1 N2 92.13(7) . . ?
N3 Mn1 N2 92.13(7) . 12_556 ?
N2 Mn1 N2 89.96(9) . 12_556 ?
N3 Mn1 N1 94.02(7) . 5_444 ?
N2 Mn1 N1 173.13(6) . 5_444 ?
N2 Mn1 N1 92.86(6) 12_556 5_444 ?
N3 Mn1 N1 94.02(7) . 16_446 ?
N2 Mn1 N1 92.86(6) . 16_446 ?
N2 Mn1 N1 173.13(6) 12_556 16_446 ?
N1 Mn1 N1 83.67(9) 5_444 16_446 ?
N3 Mn1 O1 177.90(9) . . ?
N2 Mn1 O1 89.35(6) . . ?
N2 Mn1 O1 89.35(6) 12_556 . ?
N1 Mn1 O1 84.42(6) 5_444 . ?
N1 Mn1 O1 84.42(6) 16_446 . ?
H2A O2 H2B 114(5) . . ?
H2A N5 H2B 103(5) . . ?
Mn1 O1 H1B 107(4) . . ?
N4 N3 Mn1 155.6(2) . . ?
N1 C1 Mo1 175.82(16) . . ?
C1 N1 Mn1 158.42(15) . 5 ?
N2 C2 Mo1 175.51(17) . . ?
N3 N4 N3 180.0 . 9_566 ?
C2 N2 Mn1 164.26(16) . . ?


_refine_diff_density_max         0.641
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.076


_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1561250'
_audit_update_record             
;
2017-07-09 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Mn2NbN3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H12 Mn2 N12 Nb O5'
_chemical_formula_weight         559.09

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.0837(3)
_cell_length_b                   12.0837(3)
_cell_length_c                   13.3147(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1944.16(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    6965
_cell_measurement_theta_min      3.372
_cell_measurement_theta_max      27.63

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.907
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_T_max  0.8190
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON50 CMOS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9460
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.372
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1188
_reflns_number_gt                1133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+19.7916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1188
_refine_ls_number_parameters     94
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.241
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.5000 0.5000 0.75123(4) 0.00800(13) Uani 1 4 d S T P . .
O1 O 0.3409(4) 0.2086(3) 0.5000 0.0355(9) Uani 1 2 d DS T P . .
Mn1 Mn 0.18617(6) 0.31776(6) 0.5000 0.01892(18) Uani 1 2 d S T P . .
N2 N 0.1162(3) 0.2100(3) 0.3834(2) 0.0291(7) Uani 1 1 d . . . . .
N1 N 0.2790(2) 0.4171(2) 0.6130(2) 0.0228(6) Uani 1 1 d . . . . .
N3 N 0.0462(5) 0.4227(6) 0.5000 0.072(2) Uani 1 2 d S T P . .
O2 O 0.3868(7) 0.1057(6) 0.2952(4) 0.0399(17) Uani 0.75 1 d D . P . .
N5 N 0.367(4) 0.107(5) 0.290(3) 0.12(2) Uani 0.25 1 d D . P . .
C2 C 0.0744(3) 0.1399(3) 0.3395(2) 0.0173(6) Uani 1 1 d . . . . .
C1 C 0.3522(3) 0.4483(2) 0.6601(2) 0.0156(6) Uani 1 1 d . . . . .
N4 N 0.0000 0.5000 0.5000 0.0320(15) Uani 1 4 d S T P . .
H1 H 0.345(12) 0.1293(7) 0.5000 0.27(10) Uiso 1 2 d DS . P . .
H2 H 0.411(5) 0.244(10) 0.5000 0.19(7) Uiso 1 2 d DS . P . .
H4 H 0.40(2) 0.16(3) 0.25(2) 1.2(7) Uiso 1 1 d D . . . .
H3 H 0.360(11) 0.131(14) 0.358(5) 0.30(9) Uiso 1 1 d D . . . .


_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
Nb1 C2 2.247(3) 5 ?
Nb1 C2 2.247(3) 7 ?
Nb1 C2 2.247(3) 8 ?
Nb1 C2 2.247(3) 6 ?
Nb1 C1 2.247(3) 2_655 ?
Nb1 C1 2.247(3) 4_665 ?
Nb1 C1 2.247(3) 3_565 ?
Nb1 C1 2.247(3) . ?
O1 Mn1 2.288(4) . ?
O1 H1 0.960(5) . ?
O1 H2 0.950(5) . ?
Mn1 N3 2.115(7) . ?
Mn1 N2 2.195(3) . ?
Mn1 N2 2.195(3) 12_556 ?
Mn1 N1 2.228(3) . ?
Mn1 N1 2.228(3) 12_556 ?
N2 C2 1.147(4) . ?
N1 C1 1.148(4) . ?
N3 N4 1.088(7) . ?
O2 H4 0.951(15) . ?
O2 H3 0.948(15) . ?
N5 H4 0.949(15) . ?
N5 H3 0.95(2) . ?
C2 Nb1 2.247(3) 5_444 ?
N4 N3 1.088(7) 9_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
C2 Nb1 C2 74.14(8) 5 7 ?
C2 Nb1 C2 116.96(16) 5 8 ?
C2 Nb1 C2 74.14(8) 7 8 ?
C2 Nb1 C2 74.14(8) 5 6 ?
C2 Nb1 C2 116.96(16) 7 6 ?
C2 Nb1 C2 74.14(8) 8 6 ?
C2 Nb1 C1 140.25(11) 5 2_655 ?
C2 Nb1 C1 75.80(11) 7 2_655 ?
C2 Nb1 C1 78.19(11) 8 2_655 ?
C2 Nb1 C1 144.05(11) 6 2_655 ?
C2 Nb1 C1 75.80(11) 5 4_665 ?
C2 Nb1 C1 78.19(11) 7 4_665 ?
C2 Nb1 C1 144.05(11) 8 4_665 ?
C2 Nb1 C1 140.25(11) 6 4_665 ?
C1 Nb1 C1 73.07(8) 2_655 4_665 ?
C2 Nb1 C1 78.19(11) 5 3_565 ?
C2 Nb1 C1 144.05(11) 7 3_565 ?
C2 Nb1 C1 140.25(11) 8 3_565 ?
C2 Nb1 C1 75.80(11) 6 3_565 ?
C1 Nb1 C1 114.68(16) 2_655 3_565 ?
C1 Nb1 C1 73.07(8) 4_665 3_565 ?
C2 Nb1 C1 144.05(11) 5 . ?
C2 Nb1 C1 140.25(11) 7 . ?
C2 Nb1 C1 75.80(11) 8 . ?
C2 Nb1 C1 78.19(11) 6 . ?
C1 Nb1 C1 73.07(8) 2_655 . ?
C1 Nb1 C1 114.68(16) 4_665 . ?
C1 Nb1 C1 73.07(8) 3_565 . ?
Mn1 O1 H1 128(8) . . ?
Mn1 O1 H2 118(8) . . ?
H1 O1 H2 114(4) . . ?
N3 Mn1 N2 92.73(17) . . ?
N3 Mn1 N2 92.73(17) . 12_556 ?
N2 Mn1 N2 90.02(16) . 12_556 ?
N3 Mn1 N1 94.59(17) . . ?
N2 Mn1 N1 172.29(13) . . ?
N2 Mn1 N1 92.04(11) 12_556 . ?
N3 Mn1 N1 94.59(17) . 12_556 ?
N2 Mn1 N1 92.04(11) . 12_556 ?
N2 Mn1 N1 172.29(13) 12_556 12_556 ?
N1 Mn1 N1 84.97(15) . 12_556 ?
N3 Mn1 O1 178.3(2) . . ?
N2 Mn1 O1 88.45(12) . . ?
N2 Mn1 O1 88.45(12) 12_556 . ?
N1 Mn1 O1 84.18(11) . . ?
N1 Mn1 O1 84.18(11) 12_556 . ?
C2 N2 Mn1 165.6(3) . . ?
C1 N1 Mn1 159.1(3) . . ?
N4 N3 Mn1 157.7(5) . . ?
H4 O2 H3 115(10) . . ?
H4 N5 H3 114(10) . . ?
N2 C2 Nb1 177.5(3) . 5_444 ?
N1 C1 Nb1 176.7(3) . . ?
N3 N4 N3 180.0 . 9_566 ?


_refine_diff_density_max         1.867
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.105


_exptl_crystal_preparation       ', Magnetic properties'
