# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_dm_mnns
_database_code_depnum_ccdc_archive 'CCDC 977338'
_audit_update_record             
;
2013-12-16 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_date             2013-12-10T09:24:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H30 Mn1 N4 O6 S2'
_chemical_formula_sum            'C19 H18 Mn N9 S5'
_chemical_formula_weight         587.66
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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'
'-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                   11.928(5)
_cell_length_b                   13.662(5)
_cell_length_c                   17.417(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.321(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2737.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.705
_exptl_absorpt_correction_T_min  0.48615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_estimated_absorpt_T_min   0.168
_shelx_estimated_absorpt_T_max   0.282

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_number            19259
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.026
_diffrn_reflns_theta_max         71.175
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_number_total             2640
_reflns_number_gt                2295
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0515P)²+1.7626P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00063(8)
_refine_ls_number_reflns         2640
_refine_ls_number_parameters     161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.035

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0 0.82187(3) 0.75 0.0617(2) Uani 1 d . .
S11 S -0.38447(7) 0.82812(6) 0.54907(5) 0.0852(2) Uani 1 d . .
C11 C -0.2585(2) 0.82353(15) 0.61327(15) 0.0630(6) Uani 1 d . .
N11 N -0.1691(2) 0.82067(18) 0.65893(15) 0.0869(7) Uani 1 d . .
S12 S 0.17973(11) 0.64218(15) 0.57649(8) 0.1819(7) Uani 1 d . .
C12 C 0.1190(2) 0.7026(2) 0.63174(16) 0.0764(7) Uani 1 d . .
N12 N 0.0750(2) 0.74533(18) 0.67144(14) 0.0865(7) Uani 1 d . .
S13 S 0 1.17480(8) 0.75 0.1648(9) Uani 1 d . .
C13 C 0 1.0586(3) 0.75 0.0746(9) Uani 1 d . .
N13 N 0 0.9756(2) 0.75 0.0843(9) Uani 1 d . .
N1 N 0.6029(3) -0.0086(3) 0.8882(2) 0.1414(14) Uani 1 d . .
H1 H 0.5637 -0.0045 0.9231 0.17 Uiso 1 calc . .
C2 C 0.6160(4) -0.0965(3) 0.8558(2) 0.1066(11) Uani 1 d . .
H2 H 0.5841 -0.1531 0.871 0.128 Uiso 1 calc . .
C3 C 0.6768(3) -0.0994(2) 0.8006(2) 0.1025(10) Uani 1 d . .
H3 H 0.6881 -0.1587 0.7776 0.123 Uiso 1 calc . .
C4 C 0.7205(3) -0.0179(3) 0.7793(2) 0.1051(11) Uani 1 d . .
H4 H 0.7608 -0.0203 0.7403 0.126 Uiso 1 calc . .
C5 C 0.7080(3) 0.0662(3) 0.8123(2) 0.1033(10) Uani 1 d . .
H5 H 0.7403 0.1225 0.797 0.124 Uiso 1 calc . .
C6 C 0.6506(3) 0.0718(2) 0.8664(2) 0.0983(10) Uani 1 d . .
H6 H 0.6429 0.1318 0.8898 0.118 Uiso 1 calc . .
N7 N 0.4569(3) 0.4158(2) 0.5182(2) 0.1222(11) Uani 1 d A 1
C8 C 0.4215(3) 0.5012(2) 0.5433(2) 0.0968(10) Uani 1 d . .
H8 H 0.3679 0.5013 0.5736 0.116 Uiso 1 calc A 1
C9 C 0.4635(3) 0.5839(2) 0.5245(2) 0.1064(11) Uani 1 d . .
H9 H 0.4382 0.6429 0.5407 0.128 Uiso 1 calc . .
H7 H 0.423(4) 0.354(2) 0.533(3) 0.162(16) Uiso 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 0.0763(4) 0.0508(3) 0.0655(3) 0 0.0321(3) 0
S11 0.0808(5) 0.0859(5) 0.0889(5) 0.0041(3) 0.0227(4) 0.0000(3)
C11 0.0786(16) 0.0518(12) 0.0683(14) 0.0021(10) 0.0367(13) -0.0013(10)
N11 0.0867(17) 0.0904(18) 0.0840(16) 0.0006(12) 0.0230(15) -0.0013(13)
S12 0.1195(8) 0.2910(18) 0.1336(9) -0.1004(11) 0.0308(7) 0.0678(10)
C12 0.0710(15) 0.0879(17) 0.0730(15) -0.0122(13) 0.0236(13) 0.0048(13)
N12 0.0971(17) 0.0870(15) 0.0840(15) -0.0128(12) 0.0391(13) 0.0090(13)
S13 0.212(2) 0.0493(6) 0.1899(18) 0 -0.0235(16) 0
C13 0.083(2) 0.057(2) 0.081(2) 0 0.0174(19) 0
N13 0.100(2) 0.0570(17) 0.100(2) 0 0.0353(19) 0
N1 0.165(3) 0.176(4) 0.113(2) -0.010(2) 0.089(3) 0.005(3)
C2 0.144(3) 0.0770(19) 0.104(2) 0.0066(17) 0.042(2) -0.028(2)
C3 0.114(3) 0.0788(19) 0.124(3) -0.0227(18) 0.047(2) 0.0099(18)
C4 0.108(2) 0.111(3) 0.118(3) -0.015(2) 0.068(2) -0.009(2)
C5 0.130(3) 0.081(2) 0.109(2) 0.0160(18) 0.050(2) -0.0058(19)
C6 0.134(3) 0.0597(15) 0.119(3) -0.0007(16) 0.063(2) 0.0131(16)
N7 0.137(3) 0.091(2) 0.157(3) 0.029(2) 0.071(2) -0.0003(18)
C8 0.112(2) 0.096(2) 0.102(2) 0.0115(17) 0.064(2) 0.0142(18)
C9 0.137(3) 0.0775(19) 0.126(3) -0.0060(18) 0.071(2) 0.0181(19)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.100(3) . ?
Mn1 N12 2.101(2) . ?
Mn1 N12 2.101(2) 2_556 ?
Mn1 N11 2.213(3) 2_556 ?
Mn1 N11 2.213(3) . ?
S11 C11 1.620(3) . ?
C11 N11 1.150(4) . ?
S12 C12 1.581(3) . ?
C12 N12 1.134(3) . ?
S13 C13 1.588(4) . ?
C13 N13 1.134(4) . ?
N1 C6 1.339(5) . ?
N1 C2 1.354(5) . ?
N1 H1 0.86 . ?
C2 C3 1.348(5) . ?
C2 H2 0.93 . ?
C3 C4 1.323(5) . ?
C3 H3 0.93 . ?
C4 C5 1.311(5) . ?
C4 H4 0.93 . ?
C5 C6 1.305(5) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
N7 C9 1.352(4) 5_666 ?
N7 C8 1.352(4) . ?
N7 H7 1.003(19) . ?
C8 C9 1.312(4) . ?
C8 H8 0.93 . ?
C9 N7 1.352(4) 5_666 ?
C9 H9 0.93 . ?

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 N12 119.85(7) . . ?
N13 Mn1 N12 119.85(7) . 2_556 ?
N12 Mn1 N12 120.30(14) . 2_556 ?
N13 Mn1 N11 90.42(7) . 2_556 ?
N12 Mn1 N11 89.93(10) . 2_556 ?
N12 Mn1 N11 89.65(10) 2_556 2_556 ?
N13 Mn1 N11 90.42(7) . . ?
N12 Mn1 N11 89.65(10) . . ?
N12 Mn1 N11 89.92(10) 2_556 . ?
N11 Mn1 N11 179.15(13) 2_556 . ?
N11 C11 S11 179.7(3) . . ?
C11 N11 Mn1 177.0(2) . . ?
N12 C12 S12 179.5(3) . . ?
C12 N12 Mn1 177.1(3) . . ?
N13 C13 S13 180 . . ?
C13 N13 Mn1 180 . . ?
C6 N1 C2 120.3(3) . . ?
C6 N1 H1 119.8 . . ?
C2 N1 H1 119.8 . . ?
C3 C2 N1 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
N1 C2 H2 121.1 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 N1 120.0(3) . . ?
C5 C6 H6 120 . . ?
N1 C6 H6 120 . . ?
C9 N7 C8 120.0(3) 5_666 . ?
C9 N7 H7 122(3) 5_666 . ?
C8 N7 H7 118(3) . . ?
C9 C8 N7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
N7 C8 H8 120.3 . . ?
C8 C9 N7 120.7(3) . 5_666 ?
C8 C9 H9 119.7 . . ?
N7 C9 H9 119.7 5_666 . ?

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
C6 N1 C2 C3 -0.8(6) . . . . ?
N1 C2 C3 C4 -0.7(6) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 N1 -0.7(6) . . . . ?
C2 N1 C6 C5 1.5(6) . . . . ?
C9 N7 C8 C9 1.3(7) 5_666 . . . ?
N7 C8 C9 N7 -1.3(7) . . . 5_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 S11 0.93 2.93 3.587(4) 129 6_666
C8 H8 S12 0.93 2.97 3.639(3) 130.3 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1003007'
_audit_update_record             
;
2014-05-14 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_publcif_datablock.id            {8a70ef50-3bd4-4f3c-aaa2-129f7c84c16e}
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C6 H4 N O2), Mn, 2(S C N), 2(N H4)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C14 H8 Mn1 N6 O4 S2'
_chemical_formula_weight         443.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   9.723(3)
_cell_length_b                   14.061(4)
_cell_length_c                   7.1516(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.92(3)
_cell_angle_gamma                90
_cell_volume                     968.4(5)

_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_special_details            ?

_exptl_crystal_density_diffrn    1.5198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             458

_pd_spec_size_axial              ?
_pd_spec_size_equat              ?
_pd_spec_size_thick              ?
_pd_spec_mounting                ?
_pd_spec_mount_mode              ?
_pd_spec_shape                   ?
_pd_char_particle_morphology     ?
_pd_char_colour                  'pale yellow'
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    7.86
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_pd_instr_location               ?
_pd_calibration_special_details  ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'Panalytical XPERT PRO MPD'
_diffrn_measurement_device_type  ?
_diffrn_detector                 ?
_diffrn_detector_type            ?

_pd_meas_scan_method             ?
_pd_meas_special_details         ?
_pd_meas_number_of_points        4099
_pd_meas_2theta_range_min        3.020
_pd_meas_2theta_range_max        84.980
_pd_meas_2theta_range_inc        0.02

_diffrn_radiation_probe          x-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.0645
_pd_proc_ls_prof_wR_factor       0.0921
_pd_proc_ls_prof_wR_expected     0.0289

_refine_special_details          ?

_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_gt          0.1131
_refine_ls_R_factor_all          0.1035
_refine_ls_wR_factor_all         0.1132
_refine_ls_goodness_of_fit_all   3.18
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     65
_refine_ls_number_restraints     19
_refine_ls_number_constraints    24
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0498
_refine_ls_shift/su_mean         0.0060
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

_pd_proc_2theta_range_min        7.02
_pd_proc_2theta_range_max        84.98
_pd_proc_2theta_range_inc        0.02
_pd_proc_wavelength              ?

_pd_block_diffractogram_id       ?

loop_
_pd_proc_info_excluded_regions
'from 3 to 7.000'
_pd_proc_info_data_reduction     ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn -0.5299 2.8052 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0 0 0 Uiso 0.04(2) 2 1 d . . .
Nh4 N 0.434(13) 0.614(6) -0.163(13) Uiso 0.09(5) 4 1.43 d . . .
S11 S -0.443(6) 0.137(4) 0.156(8) Uiso 0.07(3) 4 1 d . . .
C12 C -0.296(9) 0.084(4) 0.123(16) Uiso 0.06(5) 4 1 d . . .
N13 N -0.195(10) 0.049(6) 0.099(18) Uiso 0.06(5) 4 1 d . . .
O1 O 0.130(9) 0.497(6) -0.207(14) Uiso 0.02(4) 4 1 d . . .
C2 C 0.202(12) 0.438(5) -0.11(3) Uiso 0.09(4) 4 1 d . . .
O3 O 0.319(9) 0.454(6) -0.021(14) Uiso 0.02(4) 4 1 d . . .
C4 C 0.138(4) 0.340(2) -0.093(3) Uiso 0.09(4) 4 1 d . . .
C5 C 0.007(3) 0.317(3) -0.053(2) Uiso 0.09(4) 4 1 d . . .
C6 C -0.029(5) 0.223(3) -0.037(3) Uiso 0.09(4) 4 1 d . . .
N7 N 0.062(6) 0.153(3) -0.060(5) Uiso 0.09(4) 4 1 d . . .
C8 C 0.189(6) 0.174(3) -0.098(5) Uiso 0.09(4) 4 1 d . . .
C9 C 0.229(4) 0.267(3) -0.115(5) Uiso 0.09(4) 4 1 d . . .
H1c5 H -0.058945 0.36663 -0.036816 Uiso 0.1123 4 1 d . . .
H1c6 H -0.119593 0.206905 -0.0094 Uiso 0.1123 4 1 d . . .
H1c8 H 0.253381 0.123382 -0.113998 Uiso 0.1123 4 1 d . . .
H1c9 H 0.320549 0.281532 -0.143293 Uiso 0.1123 4 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N13 . . 2.22(11) ?
Mn1 N13 . 3_555 2.22(11) ?
Mn1 O1 . 2_544 2.29(9) ?
Mn1 O1 . 4_555 2.29(9) ?
Mn1 N7 . . 2.29(4) ?
Mn1 N7 . 3_555 2.29(4) ?
S11 C12 . . 1.66(10) ?
C12 N13 . . 1.13(13) ?
O1 C2 . . 1.24(15) ?
C2 O3 . . 1.25(15) ?
C2 C4 . . 1.52(9) ?
C4 C5 . . 1.38(5) ?
C4 C9 . . 1.38(5) ?
C5 C6 . . 1.38(6) ?
C5 H1c5 . . 0.97(4) ?
C6 N7 . . 1.35(7) ?
C6 H1c6 . . 0.96(5) ?
N7 C8 . . 1.33(8) ?
C8 C9 . . 1.37(6) ?
C8 H1c8 . . 0.97(5) ?
C9 H1c9 . . 0.96(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N13 Mn1 N13 . . 3_555 180.0(5) ?
N13 Mn1 O1 . . 2_544 85(4) ?
N13 Mn1 O1 . . 4_555 95(4) ?
N13 Mn1 N7 . . . 92(3) ?
N13 Mn1 N7 . . 3_555 88(3) ?
N13 Mn1 O1 3_555 . 2_544 95(4) ?
N13 Mn1 O1 3_555 . 4_555 85(4) ?
N13 Mn1 N7 3_555 . . 88(3) ?
N13 Mn1 N7 3_555 . 3_555 92(3) ?
O1 Mn1 O1 2_544 . 4_555 180.0(5) ?
O1 Mn1 N7 2_544 . . 88(2) ?
O1 Mn1 N7 2_544 . 3_555 92(2) ?
O1 Mn1 N7 4_555 . . 92(2) ?
O1 Mn1 N7 4_555 . 3_555 88(2) ?
N7 Mn1 N7 . . 3_555 180.0(5) ?
S11 C12 N13 . . . 179(9) ?
Mn1 N13 C12 . . . 168(10) ?
Mn1 O1 C2 2_554 . . 136(10) ?
O1 C2 O3 . . . 125(9) ?
O1 C2 C4 . . . 116(10) ?
O3 C2 C4 . . . 118(10) ?
C2 C4 C5 . . . 129(6) ?
C2 C4 C9 . . . 113(6) ?
C5 C4 C9 . . . 118(3) ?
C4 C5 C6 . . . 120(4) ?
C4 C5 H1c5 . . . 120(4) ?
C6 C5 H1c5 . . . 120(3) ?
C5 C6 N7 . . . 121(4) ?
C5 C6 H1c6 . . . 120(4) ?
N7 C6 H1c6 . . . 119(4) ?
Mn1 N7 C6 . . . 118(4) ?
Mn1 N7 C8 . . . 121(3) ?
C6 N7 C8 . . . 120(4) ?
N7 C8 C9 . . . 121(4) ?
N7 C8 H1c8 . . . 120(4) ?
C9 C8 H1c8 . . . 120(5) ?
C4 C9 C8 . . . 120(4) ?
C4 C9 H1c9 . . . 120(4) ?
C8 C9 H1c9 . . . 120(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H1c6 N13 . . . 0.96(5) 2.50(9) 3.16(11) 126(3) ?
C8 H1c8 N13 . . 3_555 0.97(5) 2.50(9) 3.14(9) 124(4) ?


#=======================================================================

# 11. POWDER PROFILE

loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
_pd_proc_ls_weight
? ? ? ? ?

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?
