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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_100K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_sum            'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_weight         638.86

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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   12.4377(3)
_cell_length_b                   12.2724(4)
_cell_length_c                   21.0852(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3218.45(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6554
_cell_measurement_theta_min      3.0370
_cell_measurement_theta_max      29.1100

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    5.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2176
_exptl_absorpt_correction_T_max  0.6099
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10373
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3513
_reflns_number_gt                3207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'

_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 > 2sigma(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)+(0.0270P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3513
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_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
Sb1 Sb 0.485294(14) 0.719042(15) 0.576966(9) 0.00745(6) Uani 1 1 d . . .
Sb2 Sb 0.790558(14) 0.709503(15) 0.589263(9) 0.00851(6) Uani 1 1 d . . .
Mn1 Mn 0.64911(3) 0.49213(3) 0.50802(2) 0.00728(10) Uani 1 1 d . . .
Mn2 Mn 0.68725(3) 0.77693(3) 0.43506(2) 0.00825(10) Uani 1 1 d . . .
S1 S 0.51107(5) 0.64915(6) 0.47044(3) 0.00833(15) Uani 1 1 d . . .
S2 S 0.63125(5) 0.59407(6) 0.61906(3) 0.00937(15) Uani 1 1 d . . .
S3 S 0.80846(5) 0.62712(6) 0.48574(3) 0.00875(15) Uani 1 1 d . . .
S4 S 0.69859(5) 0.86651(6) 0.55165(3) 0.00865(15) Uani 1 1 d . . .
S5 S 0.34019(5) 0.59526(6) 0.60082(3) 0.00803(14) Uani 1 1 d . . .
N1 N 0.68097(18) 0.69357(18) 0.34163(11) 0.0108(5) Uani 1 1 d . . .
N2 N 0.63269(18) 0.5723(2) 0.27017(12) 0.0132(5) Uani 1 1 d . . .
N3 N 0.4278(2) 0.4094(2) 0.09002(12) 0.0112(5) Uani 1 1 d . . .
H3B H 0.485(2) 0.398(3) 0.0668(15) 0.013 Uiso 1 1 d . . .
H3C H 0.397(2) 0.474(3) 0.0768(15) 0.013 Uiso 1 1 d . . .
C1 C 0.6065(2) 0.6230(2) 0.32379(14) 0.0125(6) Uani 1 1 d . . .
H1A H 0.5419 0.6101 0.3466 0.015 Uiso 1 1 calc R . .
C2 C 0.7597(2) 0.6862(2) 0.29588(14) 0.0159(6) Uani 1 1 d . . .
H2A H 0.8242 0.7276 0.2954 0.019 Uiso 1 1 calc R . .
C3 C 0.7315(2) 0.6114(3) 0.25174(14) 0.0175(7) Uani 1 1 d . . .
H3A H 0.7717 0.5902 0.2155 0.021 Uiso 1 1 calc R . .
C4 C 0.5724(3) 0.4815(2) 0.24269(14) 0.0175(7) Uani 1 1 d . . .
H4A H 0.5121 0.4629 0.2713 0.021 Uiso 1 1 calc R . .
H4B H 0.6202 0.4170 0.2402 0.021 Uiso 1 1 calc R . .
C5 C 0.5283(2) 0.5049(2) 0.17761(14) 0.0137(6) Uani 1 1 d . . .
H5A H 0.5880 0.5119 0.1469 0.016 Uiso 1 1 calc R . .
H5B H 0.4879 0.5745 0.1782 0.016 Uiso 1 1 calc R . .
C6 C 0.4541(2) 0.4123(2) 0.15774(13) 0.0127(6) Uani 1 1 d . . .
H6A H 0.4884 0.3424 0.1694 0.015 Uiso 1 1 calc R . .
H6B H 0.3864 0.4183 0.1821 0.015 Uiso 1 1 calc R . .


_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
Sb1 S5 2.4120(7) . ?
Sb1 S1 2.4257(7) 1 ?
Sb1 S1 2.4257(7) . ?
Sb1 S2 2.5368(7) . ?
Sb2 S4 2.3770(7) . ?
Sb2 S3 2.4159(7) . ?
Sb2 S2 2.5155(7) . ?
Mn1 S5 2.5366(8) 5_666 ?
Mn1 S4 2.6099(8) 8_755 ?
Mn1 S3 2.6255(8) . ?
Mn1 S2 2.6638(8) . ?
Mn1 S1 2.6799(8) 5_666 ?
Mn1 S1 2.6998(8) . ?
Mn1 S1 2.6998(8) 1 ?
Mn2 N1 2.221(2) . ?
Mn2 N3 2.230(2) 3_655 ?
Mn2 S5 2.5789(8) 4_566 ?
Mn2 S3 2.6066(8) . ?
Mn2 S4 2.6966(8) . ?
Mn2 S1 2.7959(8) . ?
Mn2 S1 2.7959(8) 1 ?
S1 S1 0.0000(19) 1 ?
S1 Mn1 2.6799(8) 5_666 ?
S4 Mn1 2.6099(8) 8_765 ?
S5 Mn1 2.5366(8) 5_666 ?
S5 Mn2 2.5789(8) 4_466 ?
N1 C1 1.322(3) . ?
N1 C2 1.377(4) . ?
N2 C1 1.331(4) . ?
N2 C3 1.375(3) . ?
N2 C4 1.463(4) . ?
N3 C6 1.466(4) . ?
N3 Mn2 2.230(2) 3_645 ?
N3 H3B 0.87(3) . ?
N3 H3C 0.92(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.354(4) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.506(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.522(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
S5 Sb1 S1 93.97(2) . 1 ?
S5 Sb1 S1 93.97(2) . . ?
S1 Sb1 S1 0.00(3) 1 . ?
S5 Sb1 S2 94.69(2) . . ?
S1 Sb1 S2 90.89(2) 1 . ?
S1 Sb1 S2 90.89(2) . . ?
S4 Sb2 S3 94.71(2) . . ?
S4 Sb2 S2 99.25(2) . . ?
S3 Sb2 S2 93.59(2) . . ?
S5 Mn1 S4 91.78(2) 5_666 8_755 ?
S5 Mn1 S3 93.75(2) 5_666 . ?
S4 Mn1 S3 83.56(2) 8_755 . ?
S5 Mn1 S2 176.46(3) 5_666 . ?
S4 Mn1 S2 91.61(2) 8_755 . ?
S3 Mn1 S2 85.63(2) . . ?
S5 Mn1 S1 85.34(2) 5_666 5_666 ?
S4 Mn1 S1 95.60(2) 8_755 5_666 ?
S3 Mn1 S1 178.75(3) . 5_666 ?
S2 Mn1 S1 95.33(2) . 5_666 ?
S5 Mn1 S1 93.99(2) 5_666 . ?
S4 Mn1 S1 170.63(3) 8_755 . ?
S3 Mn1 S1 88.69(2) . . ?
S2 Mn1 S1 82.52(2) . . ?
S1 Mn1 S1 92.22(2) 5_666 . ?
S5 Mn1 S1 93.99(2) 5_666 1 ?
S4 Mn1 S1 170.63(3) 8_755 1 ?
S3 Mn1 S1 88.69(2) . 1 ?
S2 Mn1 S1 82.52(2) . 1 ?
S1 Mn1 S1 92.22(2) 5_666 1 ?
S1 Mn1 S1 0.00(3) . 1 ?
N1 Mn2 N3 95.92(9) . 3_655 ?
N1 Mn2 S5 92.63(6) . 4_566 ?
N3 Mn2 S5 87.72(7) 3_655 4_566 ?
N1 Mn2 S3 93.38(6) . . ?
N3 Mn2 S3 169.35(7) 3_655 . ?
S5 Mn2 S3 97.04(2) 4_566 . ?
N1 Mn2 S4 176.51(6) . . ?
N3 Mn2 S4 87.27(7) 3_655 . ?
S5 Mn2 S4 88.91(2) 4_566 . ?
S3 Mn2 S4 83.32(2) . . ?
N1 Mn2 S1 87.18(6) . . ?
N3 Mn2 S1 88.24(7) 3_655 . ?
S5 Mn2 S1 175.92(3) 4_566 . ?
S3 Mn2 S1 87.04(2) . . ?
S4 Mn2 S1 91.51(2) . . ?
N1 Mn2 S1 87.18(6) . 1 ?
N3 Mn2 S1 88.24(7) 3_655 1 ?
S5 Mn2 S1 175.92(3) 4_566 1 ?
S3 Mn2 S1 87.04(2) . 1 ?
S4 Mn2 S1 91.51(2) . 1 ?
S1 Mn2 S1 0.00(3) . 1 ?
S1 S1 Sb1 0(8) 1 . ?
S1 S1 Mn1 0(10) 1 5_666 ?
Sb1 S1 Mn1 88.48(2) . 5_666 ?
S1 S1 Mn1 0(10) 1 . ?
Sb1 S1 Mn1 93.71(2) . . ?
Mn1 S1 Mn1 87.78(2) 5_666 . ?
S1 S1 Mn2 0(3) 1 . ?
Sb1 S1 Mn2 98.76(2) . . ?
Mn1 S1 Mn2 172.20(3) 5_666 . ?
Mn1 S1 Mn2 88.87(2) . . ?
Sb2 S2 Sb1 97.81(2) . . ?
Sb2 S2 Mn1 88.81(2) . . ?
Sb1 S2 Mn1 92.07(2) . . ?
Sb2 S3 Mn2 91.26(2) . . ?
Sb2 S3 Mn1 91.88(2) . . ?
Mn2 S3 Mn1 94.69(2) . . ?
Sb2 S4 Mn1 104.31(2) . 8_765 ?
Sb2 S4 Mn2 89.93(2) . . ?
Mn1 S4 Mn2 87.56(2) 8_765 . ?
Sb1 S5 Mn1 92.20(2) . 5_666 ?
Sb1 S5 Mn2 96.18(3) . 4_466 ?
Mn1 S5 Mn2 91.75(2) 5_666 4_466 ?
C1 N1 C2 104.8(2) . . ?
C1 N1 Mn2 125.35(19) . . ?
C2 N1 Mn2 128.79(19) . . ?
C1 N2 C3 107.2(2) . . ?
C1 N2 C4 124.6(2) . . ?
C3 N2 C4 127.7(3) . . ?
C6 N3 Mn2 113.10(18) . 3_645 ?
C6 N3 H3B 112(2) . . ?
Mn2 N3 H3B 106(2) 3_645 . ?
C6 N3 H3C 112(2) . . ?
Mn2 N3 H3C 106.6(18) 3_645 . ?
H3B N3 H3C 108(3) . . ?
N1 C1 N2 112.1(2) . . ?
N1 C1 H1A 123.9 . . ?
N2 C1 H1A 123.9 . . ?
C3 C2 N1 110.0(3) . . ?
C3 C2 H2A 125.0 . . ?
N1 C2 H2A 125.0 . . ?
C2 C3 N2 105.9(3) . . ?
C2 C3 H3A 127.1 . . ?
N2 C3 H3A 127.1 . . ?
N2 C4 C5 113.7(2) . . ?
N2 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 109.2(2) . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
N3 C6 C5 114.9(2) . . ?
N3 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
N3 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?

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
S5 Sb1 S1 S1 0.00(10) . . . 1 ?
S2 Sb1 S1 S1 0.00(11) . . . 1 ?
S5 Sb1 S1 Mn1 -0.06(2) . . . 5_666 ?
S1 Sb1 S1 Mn1 0.0(13) 1 . . 5_666 ?
S2 Sb1 S1 Mn1 94.70(2) . . . 5_666 ?
S5 Sb1 S1 Mn1 -87.73(2) . . . . ?
S1 Sb1 S1 Mn1 0(9) 1 . . . ?
S2 Sb1 S1 Mn1 7.03(2) . . . . ?
S5 Sb1 S1 Mn2 -177.16(2) . . . . ?
S1 Sb1 S1 Mn2 0(16) 1 . . . ?
S2 Sb1 S1 Mn2 -82.39(2) . . . . ?
S5 Mn1 S1 S1 0.00(5) 5_666 . . 1 ?
S4 Mn1 S1 S1 0.00(12) 8_755 . . 1 ?
S3 Mn1 S1 S1 0.00(5) . . . 1 ?
S2 Mn1 S1 S1 0.00(5) . . . 1 ?
S1 Mn1 S1 S1 0.00(5) 5_666 . . 1 ?
S5 Mn1 S1 Sb1 173.82(2) 5_666 . . . ?
S4 Mn1 S1 Sb1 -58.30(17) 8_755 . . . ?
S3 Mn1 S1 Sb1 -92.52(2) . . . . ?
S2 Mn1 S1 Sb1 -6.75(2) . . . . ?
S1 Mn1 S1 Sb1 88.34(2) 5_666 . . . ?
S1 Mn1 S1 Sb1 0(18) 1 . . . ?
S5 Mn1 S1 Mn1 85.48(2) 5_666 . . 5_666 ?
S4 Mn1 S1 Mn1 -146.64(17) 8_755 . . 5_666 ?
S3 Mn1 S1 Mn1 179.15(3) . . . 5_666 ?
S2 Mn1 S1 Mn1 -95.09(2) . . . 5_666 ?
S1 Mn1 S1 Mn1 0.0 5_666 . . 5_666 ?
S1 Mn1 S1 Mn1 0.0(11) 1 . . 5_666 ?
S5 Mn1 S1 Mn2 -87.47(2) 5_666 . . . ?
S4 Mn1 S1 Mn2 40.41(17) 8_755 . . . ?
S3 Mn1 S1 Mn2 6.19(2) . . . . ?
S2 Mn1 S1 Mn2 91.96(2) . . . . ?
S1 Mn1 S1 Mn2 -172.96(3) 5_666 . . . ?
S1 Mn1 S1 Mn2 0(32) 1 . . . ?
N1 Mn2 S1 S1 0.00(4) . . . 1 ?
N3 Mn2 S1 S1 0.00(4) 3_655 . . 1 ?
S5 Mn2 S1 S1 0.00(18) 4_566 . . 1 ?
S3 Mn2 S1 S1 0.00(4) . . . 1 ?
S4 Mn2 S1 S1 0.00(4) . . . 1 ?
N1 Mn2 S1 Sb1 -179.13(6) . . . . ?
N3 Mn2 S1 Sb1 -83.11(7) 3_655 . . . ?
S5 Mn2 S1 Sb1 -91.7(4) 4_566 . . . ?
S3 Mn2 S1 Sb1 87.33(3) . . . . ?
S4 Mn2 S1 Sb1 4.11(3) . . . . ?
S1 Mn2 S1 Sb1 0(29) 1 . . . ?
N1 Mn2 S1 Mn1 22.8(2) . . . 5_666 ?
N3 Mn2 S1 Mn1 118.8(2) 3_655 . . 5_666 ?
S5 Mn2 S1 Mn1 110.2(4) 4_566 . . 5_666 ?
S3 Mn2 S1 Mn1 -70.7(2) . . . 5_666 ?
S4 Mn2 S1 Mn1 -154.0(2) . . . 5_666 ?
S1 Mn2 S1 Mn1 0(14) 1 . . 5_666 ?
N1 Mn2 S1 Mn1 87.30(6) . . . . ?
N3 Mn2 S1 Mn1 -176.69(7) 3_655 . . . ?
S5 Mn2 S1 Mn1 174.7(4) 4_566 . . . ?
S3 Mn2 S1 Mn1 -6.24(2) . . . . ?
S4 Mn2 S1 Mn1 -89.47(2) . . . . ?
S1 Mn2 S1 Mn1 0(28) 1 . . . ?
S4 Sb2 S2 Sb1 5.70(3) . . . . ?
S3 Sb2 S2 Sb1 -89.67(3) . . . . ?
S4 Sb2 S2 Mn1 97.62(2) . . . . ?
S3 Sb2 S2 Mn1 2.25(2) . . . . ?
S5 Sb1 S2 Sb2 176.03(2) . . . . ?
S1 Sb1 S2 Sb2 81.97(3) 1 . . . ?
S1 Sb1 S2 Sb2 81.97(3) . . . . ?
S5 Sb1 S2 Mn1 86.95(2) . . . . ?
S1 Sb1 S2 Mn1 -7.11(2) 1 . . . ?
S1 Sb1 S2 Mn1 -7.11(2) . . . . ?
S5 Mn1 S2 Sb2 -82.1(4) 5_666 . . . ?
S4 Mn1 S2 Sb2 81.34(2) 8_755 . . . ?
S3 Mn1 S2 Sb2 -2.08(2) . . . . ?
S1 Mn1 S2 Sb2 177.12(2) 5_666 . . . ?
S1 Mn1 S2 Sb2 -91.33(2) . . . . ?
S1 Mn1 S2 Sb2 -91.33(2) 1 . . . ?
S5 Mn1 S2 Sb1 15.7(4) 5_666 . . . ?
S4 Mn1 S2 Sb1 179.11(2) 8_755 . . . ?
S3 Mn1 S2 Sb1 95.69(2) . . . . ?
S1 Mn1 S2 Sb1 -85.11(2) 5_666 . . . ?
S1 Mn1 S2 Sb1 6.44(2) . . . . ?
S1 Mn1 S2 Sb1 6.44(2) 1 . . . ?
S4 Sb2 S3 Mn2 -7.15(2) . . . . ?
S2 Sb2 S3 Mn2 92.45(2) . . . . ?
S4 Sb2 S3 Mn1 -101.89(2) . . . . ?
S2 Sb2 S3 Mn1 -2.29(2) . . . . ?
N1 Mn2 S3 Sb2 -172.54(6) . . . . ?
N3 Mn2 S3 Sb2 -21.7(4) 3_655 . . . ?
S5 Mn2 S3 Sb2 94.38(2) 4_566 . . . ?
S4 Mn2 S3 Sb2 6.32(2) . . . . ?
S1 Mn2 S3 Sb2 -85.55(2) . . . . ?
S1 Mn2 S3 Sb2 -85.55(2) 1 . . . ?
N1 Mn2 S3 Mn1 -80.55(6) . . . . ?
N3 Mn2 S3 Mn1 70.3(4) 3_655 . . . ?
S5 Mn2 S3 Mn1 -173.63(2) 4_566 . . . ?
S4 Mn2 S3 Mn1 98.31(2) . . . . ?
S1 Mn2 S3 Mn1 6.44(3) . . . . ?
S1 Mn2 S3 Mn1 6.44(3) 1 . . . ?
S5 Mn1 S3 Sb2 178.67(2) 5_666 . . . ?
S4 Mn1 S3 Sb2 -89.96(2) 8_755 . . . ?
S2 Mn1 S3 Sb2 2.16(2) . . . . ?
S1 Mn1 S3 Sb2 -138.2(13) 5_666 . . . ?
S1 Mn1 S3 Sb2 84.75(2) . . . . ?
S1 Mn1 S3 Sb2 84.75(2) 1 . . . ?
S5 Mn1 S3 Mn2 87.25(3) 5_666 . . . ?
S4 Mn1 S3 Mn2 178.63(3) 8_755 . . . ?
S2 Mn1 S3 Mn2 -89.25(2) . . . . ?
S1 Mn1 S3 Mn2 130.4(13) 5_666 . . . ?
S1 Mn1 S3 Mn2 -6.66(3) . . . . ?
S1 Mn1 S3 Mn2 -6.66(3) 1 . . . ?
S3 Sb2 S4 Mn1 -80.56(3) . . . 8_765 ?
S2 Sb2 S4 Mn1 -174.97(3) . . . 8_765 ?
S3 Sb2 S4 Mn2 6.91(2) . . . . ?
S2 Sb2 S4 Mn2 -87.51(2) . . . . ?
N1 Mn2 S4 Sb2 12.5(10) . . . . ?
N3 Mn2 S4 Sb2 168.58(7) 3_655 . . . ?
S5 Mn2 S4 Sb2 -103.65(2) 4_566 . . . ?
S3 Mn2 S4 Sb2 -6.42(2) . . . . ?
S1 Mn2 S4 Sb2 80.41(2) . . . . ?
S1 Mn2 S4 Sb2 80.41(2) 1 . . . ?
N1 Mn2 S4 Mn1 116.8(10) . . . 8_765 ?
N3 Mn2 S4 Mn1 -87.09(7) 3_655 . . 8_765 ?
S5 Mn2 S4 Mn1 0.68(2) 4_566 . . 8_765 ?
S3 Mn2 S4 Mn1 97.90(2) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.26(2) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.26(2) 1 . . 8_765 ?
S1 Sb1 S5 Mn1 0.06(2) 1 . . 5_666 ?
S1 Sb1 S5 Mn1 0.06(2) . . . 5_666 ?
S2 Sb1 S5 Mn1 -91.16(2) . . . 5_666 ?
S1 Sb1 S5 Mn2 -91.93(3) 1 . . 4_466 ?
S1 Sb1 S5 Mn2 -91.93(3) . . . 4_466 ?
S2 Sb1 S5 Mn2 176.84(2) . . . 4_466 ?
N3 Mn2 N1 C1 -83.0(2) 3_655 . . . ?
S5 Mn2 N1 C1 -171.0(2) 4_566 . . . ?
S3 Mn2 N1 C1 91.8(2) . . . . ?
S4 Mn2 N1 C1 73.0(11) . . . . ?
S1 Mn2 N1 C1 5.0(2) . . . . ?
S1 Mn2 N1 C1 5.0(2) 1 . . . ?
N3 Mn2 N1 C2 110.6(2) 3_655 . . . ?
S5 Mn2 N1 C2 22.6(2) 4_566 . . . ?
S3 Mn2 N1 C2 -74.6(2) . . . . ?
S4 Mn2 N1 C2 -93.4(10) . . . . ?
S1 Mn2 N1 C2 -161.4(2) . . . . ?
S1 Mn2 N1 C2 -161.4(2) 1 . . . ?
C2 N1 C1 N2 -0.2(3) . . . . ?
Mn2 N1 C1 N2 -169.22(18) . . . . ?
C3 N2 C1 N1 0.5(3) . . . . ?
C4 N2 C1 N1 172.7(3) . . . . ?
C1 N1 C2 C3 -0.3(3) . . . . ?
Mn2 N1 C2 C3 168.3(2) . . . . ?
N1 C2 C3 N2 0.6(3) . . . . ?
C1 N2 C3 C2 -0.7(3) . . . . ?
C4 N2 C3 C2 -172.6(3) . . . . ?
C1 N2 C4 C5 119.1(3) . . . . ?
C3 N2 C4 C5 -70.3(4) . . . . ?
N2 C4 C5 C6 -171.8(2) . . . . ?
Mn2 N3 C6 C5 -177.19(19) 3_645 . . . ?
C4 C5 C6 N3 -164.7(2) . . . . ?

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
N3 H3C S3 0.92(3) 2.55(3) 3.448(3) 166(3) 6_556
C1 H1A S1 0.95 2.68 3.328(3) 125.7 1
C5 H5A S4 0.99 2.85 3.746(3) 150.2 7_575

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.138
_database_code_depnum_ccdc_archive 'CCDC 1008730'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_150K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_sum            'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_weight         638.86

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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   12.4568(3)
_cell_length_b                   12.2988(3)
_cell_length_c                   21.0020(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3217.58(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6239
_cell_measurement_theta_min      3.0320
_cell_measurement_theta_max      29.1820

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    5.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2175
_exptl_absorpt_correction_T_max  0.6098
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10874
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         26.73
_reflns_number_total             3405
_reflns_number_gt                3029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'

_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 > 2sigma(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)+(0.0270P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3405
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_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
Sb1 Sb 0.485619(16) 0.718979(16) 0.576966(10) 0.01161(7) Uani 1 1 d . . .
Sb2 Sb 0.790411(16) 0.709390(16) 0.589055(10) 0.01320(7) Uani 1 1 d . . .
Mn1 Mn 0.64906(3) 0.49213(3) 0.50796(2) 0.01132(11) Uani 1 1 d . . .
Mn2 Mn 0.68766(4) 0.77721(4) 0.43444(2) 0.01292(11) Uani 1 1 d . . .
S1 S 0.51085(6) 0.64914(6) 0.47017(4) 0.01223(16) Uani 1 1 d . . .
S2 S 0.63130(6) 0.59442(6) 0.61918(4) 0.01412(17) Uani 1 1 d . . .
S3 S 0.80784(6) 0.62707(6) 0.48524(4) 0.01291(17) Uani 1 1 d . . .
S4 S 0.69875(6) 0.86644(6) 0.55166(4) 0.01332(17) Uani 1 1 d . . .
S5 S 0.34095(6) 0.59538(6) 0.60108(4) 0.01214(16) Uani 1 1 d . . .
N1 N 0.6812(2) 0.69425(19) 0.34081(13) 0.0157(6) Uani 1 1 d . . .
N2 N 0.6334(2) 0.5732(2) 0.26899(14) 0.0218(7) Uani 1 1 d . . .
N3 N 0.4268(2) 0.4088(2) 0.09050(14) 0.0176(6) Uani 1 1 d . . .
H3B H 0.484(3) 0.407(3) 0.0688(17) 0.021 Uiso 1 1 d . . .
H3C H 0.400(3) 0.476(3) 0.0773(16) 0.021 Uiso 1 1 d . . .
C1 C 0.6071(3) 0.6238(2) 0.32275(15) 0.0173(7) Uani 1 1 d . . .
H1A H 0.5425 0.6108 0.3455 0.021 Uiso 1 1 calc R . .
C2 C 0.7598(3) 0.6872(3) 0.29453(16) 0.0238(8) Uani 1 1 d . . .
H2A H 0.8242 0.7284 0.2938 0.029 Uiso 1 1 calc R . .
C3 C 0.7311(3) 0.6127(3) 0.25045(17) 0.0289(9) Uani 1 1 d . . .
H3A H 0.7710 0.5919 0.2138 0.035 Uiso 1 1 calc R . .
C4 C 0.5728(3) 0.4824(3) 0.24150(17) 0.0277(8) Uani 1 1 d . . .
H4A H 0.5135 0.4632 0.2708 0.033 Uiso 1 1 calc R . .
H4B H 0.6208 0.4185 0.2383 0.033 Uiso 1 1 calc R . .
C5 C 0.5269(3) 0.5054(3) 0.17742(17) 0.0257(8) Uani 1 1 d . . .
H5A H 0.5856 0.5136 0.1460 0.031 Uiso 1 1 calc R . .
H5B H 0.4857 0.5742 0.1786 0.031 Uiso 1 1 calc R . .
C6 C 0.4537(3) 0.4125(3) 0.15769(16) 0.0234(8) Uani 1 1 d . . .
H6A H 0.4888 0.3430 0.1694 0.028 Uiso 1 1 calc R . .
H6B H 0.3863 0.4178 0.1824 0.028 Uiso 1 1 calc R . .


_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
Sb1 S5 2.4114(8) . ?
Sb1 S1 2.4222(8) 1 ?
Sb1 S1 2.4222(8) . ?
Sb1 S2 2.5350(8) . ?
Sb2 S4 2.3773(8) . ?
Sb2 S3 2.4137(8) . ?
Sb2 S2 2.5155(8) . ?
Mn1 S5 2.5335(9) 5_666 ?
Mn1 S4 2.6127(8) 8_755 ?
Mn1 S3 2.6257(9) . ?
Mn1 S2 2.6623(9) . ?
Mn1 S1 2.6828(9) 5_666 ?
Mn1 S1 2.7060(9) . ?
Mn1 S1 2.7060(9) 1 ?
Mn2 N1 2.217(3) . ?
Mn2 N3 2.220(3) 3_655 ?
Mn2 S5 2.5804(9) 4_566 ?
Mn2 S3 2.6056(9) . ?
Mn2 S4 2.6990(9) . ?
Mn2 S1 2.8098(9) . ?
Mn2 S1 2.8098(9) 1 ?
S1 S1 0.000(3) 1 ?
S1 Mn1 2.6828(8) 5_666 ?
S4 Mn1 2.6127(8) 8_765 ?
S5 Mn1 2.5335(9) 5_666 ?
S5 Mn2 2.5804(9) 4_466 ?
N1 C1 1.321(4) . ?
N1 C2 1.383(4) . ?
N2 C1 1.330(4) . ?
N2 C3 1.368(4) . ?
N2 C4 1.466(4) . ?
N3 C6 1.451(4) . ?
N3 Mn2 2.220(3) 3_645 ?
N3 H3B 0.84(4) . ?
N3 H3C 0.93(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.350(5) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.489(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
S5 Sb1 S1 93.89(3) . 1 ?
S5 Sb1 S1 93.89(3) . . ?
S1 Sb1 S1 0.00(4) 1 . ?
S5 Sb1 S2 94.62(3) . . ?
S1 Sb1 S2 90.95(3) 1 . ?
S1 Sb1 S2 90.95(3) . . ?
S4 Sb2 S3 94.91(3) . . ?
S4 Sb2 S2 99.29(3) . . ?
S3 Sb2 S2 93.57(3) . . ?
S5 Mn1 S4 91.75(3) 5_666 8_755 ?
S5 Mn1 S3 93.85(3) 5_666 . ?
S4 Mn1 S3 83.75(3) 8_755 . ?
S5 Mn1 S2 176.31(3) 5_666 . ?
S4 Mn1 S2 91.82(3) 8_755 . ?
S3 Mn1 S2 85.60(3) . . ?
S5 Mn1 S1 85.18(3) 5_666 5_666 ?
S4 Mn1 S1 95.48(3) 8_755 5_666 ?
S3 Mn1 S1 178.76(3) . 5_666 ?
S2 Mn1 S1 95.41(3) . 5_666 ?
S5 Mn1 S1 93.97(3) 5_666 . ?
S4 Mn1 S1 170.71(3) 8_755 . ?
S3 Mn1 S1 88.56(3) . . ?
S2 Mn1 S1 82.37(3) . . ?
S1 Mn1 S1 92.29(3) 5_666 . ?
S5 Mn1 S1 93.97(3) 5_666 1 ?
S4 Mn1 S1 170.71(3) 8_755 1 ?
S3 Mn1 S1 88.56(3) . 1 ?
S2 Mn1 S1 82.37(3) . 1 ?
S1 Mn1 S1 92.29(3) 5_666 1 ?
S1 Mn1 S1 0.00(4) . 1 ?
N1 Mn2 N3 95.91(10) . 3_655 ?
N1 Mn2 S5 92.87(7) . 4_566 ?
N3 Mn2 S5 87.95(8) 3_655 4_566 ?
N1 Mn2 S3 93.32(7) . . ?
N3 Mn2 S3 169.25(8) 3_655 . ?
S5 Mn2 S3 97.10(3) 4_566 . ?
N1 Mn2 S4 176.50(7) . . ?
N3 Mn2 S4 87.22(8) 3_655 . ?
S5 Mn2 S4 88.79(3) 4_566 . ?
S3 Mn2 S4 83.41(3) . . ?
N1 Mn2 S1 87.16(7) . . ?
N3 Mn2 S1 88.19(8) 3_655 . ?
S5 Mn2 S1 176.12(3) 4_566 . ?
S3 Mn2 S1 86.77(3) . . ?
S4 Mn2 S1 91.40(3) . . ?
N1 Mn2 S1 87.16(7) . 1 ?
N3 Mn2 S1 88.19(8) 3_655 1 ?
S5 Mn2 S1 176.12(3) 4_566 1 ?
S3 Mn2 S1 86.77(3) . 1 ?
S4 Mn2 S1 91.40(3) . 1 ?
S1 Mn2 S1 0.00(3) . 1 ?
S1 S1 Sb1 0(9) 1 . ?
S1 S1 Mn1 0(10) 1 5_666 ?
Sb1 S1 Mn1 88.56(3) . 5_666 ?
S1 S1 Mn1 0(10) 1 . ?
Sb1 S1 Mn1 93.67(3) . . ?
Mn1 S1 Mn1 87.71(3) 5_666 . ?
S1 S1 Mn2 0(4) 1 . ?
Sb1 S1 Mn2 98.64(3) . . ?
Mn1 S1 Mn2 172.20(3) 5_666 . ?
Mn1 S1 Mn2 88.84(2) . . ?
Sb2 S2 Sb1 97.84(3) . . ?
Sb2 S2 Mn1 88.82(3) . . ?
Sb1 S2 Mn1 92.19(3) . . ?
Sb2 S3 Mn2 91.20(3) . . ?
Sb2 S3 Mn1 91.90(3) . . ?
Mn2 S3 Mn1 95.14(3) . . ?
Sb2 S4 Mn1 104.37(3) . 8_765 ?
Sb2 S4 Mn2 89.74(3) . . ?
Mn1 S4 Mn2 87.55(3) 8_765 . ?
Sb1 S5 Mn1 92.37(3) . 5_666 ?
Sb1 S5 Mn2 96.28(3) . 4_466 ?
Mn1 S5 Mn2 91.89(3) 5_666 4_466 ?
C1 N1 C2 104.6(3) . . ?
C1 N1 Mn2 125.6(2) . . ?
C2 N1 Mn2 128.8(2) . . ?
C1 N2 C3 107.1(3) . . ?
C1 N2 C4 124.3(3) . . ?
C3 N2 C4 128.1(3) . . ?
C6 N3 Mn2 113.6(2) . 3_645 ?
C6 N3 H3B 110(2) . . ?
Mn2 N3 H3B 113(2) 3_645 . ?
C6 N3 H3C 110(2) . . ?
Mn2 N3 H3C 110(2) 3_645 . ?
H3B N3 H3C 99(3) . . ?
N1 C1 N2 112.3(3) . . ?
N1 C1 H1A 123.9 . . ?
N2 C1 H1A 123.9 . . ?
C3 C2 N1 109.7(3) . . ?
C3 C2 H2A 125.1 . . ?
N1 C2 H2A 125.1 . . ?
C2 C3 N2 106.3(3) . . ?
C2 C3 H3A 126.8 . . ?
N2 C3 H3A 126.8 . . ?
N2 C4 C5 114.2(3) . . ?
N2 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 109.5(3) . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N3 C6 C5 115.3(3) . . ?
N3 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
N3 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?

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
S5 Sb1 S1 S1 0.00(11) . . . 1 ?
S2 Sb1 S1 S1 0.00(12) . . . 1 ?
S5 Sb1 S1 Mn1 -0.06(3) . . . 5_666 ?
S1 Sb1 S1 Mn1 0.0(15) 1 . . 5_666 ?
S2 Sb1 S1 Mn1 94.63(3) . . . 5_666 ?
S5 Sb1 S1 Mn1 -87.68(3) . . . . ?
S1 Sb1 S1 Mn1 0(10) 1 . . . ?
S2 Sb1 S1 Mn1 7.02(3) . . . . ?
S5 Sb1 S1 Mn2 -177.06(3) . . . . ?
S1 Sb1 S1 Mn2 0(17) 1 . . . ?
S2 Sb1 S1 Mn2 -82.36(3) . . . . ?
S5 Mn1 S1 S1 0.00(6) 5_666 . . 1 ?
S4 Mn1 S1 S1 0.00(14) 8_755 . . 1 ?
S3 Mn1 S1 S1 0.00(6) . . . 1 ?
S2 Mn1 S1 S1 0.00(6) . . . 1 ?
S1 Mn1 S1 S1 0.00(6) 5_666 . . 1 ?
S5 Mn1 S1 Sb1 173.73(3) 5_666 . . . ?
S4 Mn1 S1 Sb1 -58.38(19) 8_755 . . . ?
S3 Mn1 S1 Sb1 -92.50(3) . . . . ?
S2 Mn1 S1 Sb1 -6.74(2) . . . . ?
S1 Mn1 S1 Sb1 88.41(3) 5_666 . . . ?
S1 Mn1 S1 Sb1 0(20) 1 . . . ?
S5 Mn1 S1 Mn1 85.33(3) 5_666 . . 5_666 ?
S4 Mn1 S1 Mn1 -146.78(19) 8_755 . . 5_666 ?
S3 Mn1 S1 Mn1 179.09(3) . . . 5_666 ?
S2 Mn1 S1 Mn1 -95.15(3) . . . 5_666 ?
S1 Mn1 S1 Mn1 0.0 5_666 . . 5_666 ?
S1 Mn1 S1 Mn1 0.0(13) 1 . . 5_666 ?
S5 Mn1 S1 Mn2 -87.68(3) 5_666 . . . ?
S4 Mn1 S1 Mn2 40.21(19) 8_755 . . . ?
S3 Mn1 S1 Mn2 6.08(3) . . . . ?
S2 Mn1 S1 Mn2 91.84(3) . . . . ?
S1 Mn1 S1 Mn2 -173.01(3) 5_666 . . . ?
S1 Mn1 S1 Mn2 0(35) 1 . . . ?
N1 Mn2 S1 S1 0.00(4) . . . 1 ?
N3 Mn2 S1 S1 0.00(4) 3_655 . . 1 ?
S5 Mn2 S1 S1 0.0(2) 4_566 . . 1 ?
S3 Mn2 S1 S1 0.00(4) . . . 1 ?
S4 Mn2 S1 S1 0.00(4) . . . 1 ?
N1 Mn2 S1 Sb1 -179.11(7) . . . . ?
N3 Mn2 S1 Sb1 -83.10(8) 3_655 . . . ?
S5 Mn2 S1 Sb1 -88.7(5) 4_566 . . . ?
S3 Mn2 S1 Sb1 87.40(3) . . . . ?
S4 Mn2 S1 Sb1 4.08(3) . . . . ?
S1 Mn2 S1 Sb1 0(32) 1 . . . ?
N1 Mn2 S1 Mn1 23.7(3) . . . 5_666 ?
N3 Mn2 S1 Mn1 119.7(3) 3_655 . . 5_666 ?
S5 Mn2 S1 Mn1 114.1(5) 4_566 . . 5_666 ?
S3 Mn2 S1 Mn1 -69.8(3) . . . 5_666 ?
S4 Mn2 S1 Mn1 -153.2(3) . . . 5_666 ?
S1 Mn2 S1 Mn1 0(16) 1 . . 5_666 ?
N1 Mn2 S1 Mn1 87.36(7) . . . . ?
N3 Mn2 S1 Mn1 -176.64(8) 3_655 . . . ?
S5 Mn2 S1 Mn1 178(34) 4_566 . . . ?
S3 Mn2 S1 Mn1 -6.14(3) . . . . ?
S4 Mn2 S1 Mn1 -89.46(3) . . . . ?
S1 Mn2 S1 Mn1 0(31) 1 . . . ?
S4 Sb2 S2 Sb1 5.95(3) . . . . ?
S3 Sb2 S2 Sb1 -89.62(3) . . . . ?
S4 Sb2 S2 Mn1 98.00(3) . . . . ?
S3 Sb2 S2 Mn1 2.43(3) . . . . ?
S5 Sb1 S2 Sb2 175.97(3) . . . . ?
S1 Sb1 S2 Sb2 81.98(3) 1 . . . ?
S1 Sb1 S2 Sb2 81.98(3) . . . . ?
S5 Sb1 S2 Mn1 86.85(3) . . . . ?
S1 Sb1 S2 Mn1 -7.13(3) 1 . . . ?
S1 Sb1 S2 Mn1 -7.13(3) . . . . ?
S5 Mn1 S2 Sb2 -83.9(4) 5_666 . . . ?
S4 Mn1 S2 Sb2 81.36(3) 8_755 . . . ?
S3 Mn1 S2 Sb2 -2.23(2) . . . . ?
S1 Mn1 S2 Sb2 177.04(2) 5_666 . . . ?
S1 Mn1 S2 Sb2 -91.37(2) . . . . ?
S1 Mn1 S2 Sb2 -91.37(2) 1 . . . ?
S5 Mn1 S2 Sb1 13.9(5) 5_666 . . . ?
S4 Mn1 S2 Sb1 179.16(3) 8_755 . . . ?
S3 Mn1 S2 Sb1 95.57(3) . . . . ?
S1 Mn1 S2 Sb1 -85.16(3) 5_666 . . . ?
S1 Mn1 S2 Sb1 6.43(2) . . . . ?
S1 Mn1 S2 Sb1 6.43(2) 1 . . . ?
S4 Sb2 S3 Mn2 -6.93(3) . . . . ?
S2 Sb2 S3 Mn2 92.72(3) . . . . ?
S4 Sb2 S3 Mn1 -102.11(3) . . . . ?
S2 Sb2 S3 Mn1 -2.46(3) . . . . ?
N1 Mn2 S3 Sb2 -172.62(7) . . . . ?
N3 Mn2 S3 Sb2 -23.5(4) 3_655 . . . ?
S5 Mn2 S3 Sb2 94.07(3) 4_566 . . . ?
S4 Mn2 S3 Sb2 6.12(2) . . . . ?
S1 Mn2 S3 Sb2 -85.67(3) . . . . ?
S1 Mn2 S3 Sb2 -85.67(3) 1 . . . ?
N1 Mn2 S3 Mn1 -80.61(7) . . . . ?
N3 Mn2 S3 Mn1 68.5(4) 3_655 . . . ?
S5 Mn2 S3 Mn1 -173.92(3) 4_566 . . . ?
S4 Mn2 S3 Mn1 98.14(3) . . . . ?
S1 Mn2 S3 Mn1 6.35(3) . . . . ?
S1 Mn2 S3 Mn1 6.35(3) 1 . . . ?
S5 Mn1 S3 Sb2 178.67(3) 5_666 . . . ?
S4 Mn1 S3 Sb2 -89.99(3) 8_755 . . . ?
S2 Mn1 S3 Sb2 2.33(3) . . . . ?
S1 Mn1 S3 Sb2 -142.0(15) 5_666 . . . ?
S1 Mn1 S3 Sb2 84.79(3) . . . . ?
S1 Mn1 S3 Sb2 84.79(3) 1 . . . ?
S5 Mn1 S3 Mn2 87.30(3) 5_666 . . . ?
S4 Mn1 S3 Mn2 178.64(3) 8_755 . . . ?
S2 Mn1 S3 Mn2 -89.05(3) . . . . ?
S1 Mn1 S3 Mn2 126.6(15) 5_666 . . . ?
S1 Mn1 S3 Mn2 -6.59(3) . . . . ?
S1 Mn1 S3 Mn2 -6.59(3) 1 . . . ?
S3 Sb2 S4 Mn1 -80.72(3) . . . 8_765 ?
S2 Sb2 S4 Mn1 -175.16(3) . . . 8_765 ?
S3 Sb2 S4 Mn2 6.69(3) . . . . ?
S2 Sb2 S4 Mn2 -87.75(3) . . . . ?
N1 Mn2 S4 Sb2 14.8(12) . . . . ?
N3 Mn2 S4 Sb2 168.49(8) 3_655 . . . ?
S5 Mn2 S4 Sb2 -103.50(3) 4_566 . . . ?
S3 Mn2 S4 Sb2 -6.21(2) . . . . ?
S1 Mn2 S4 Sb2 80.38(3) . . . . ?
S1 Mn2 S4 Sb2 80.38(3) 1 . . . ?
N1 Mn2 S4 Mn1 119.2(12) . . . 8_765 ?
N3 Mn2 S4 Mn1 -87.11(8) 3_655 . . 8_765 ?
S5 Mn2 S4 Mn1 0.90(3) 4_566 . . 8_765 ?
S3 Mn2 S4 Mn1 98.19(3) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.22(3) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.22(3) 1 . . 8_765 ?
S1 Sb1 S5 Mn1 0.07(3) 1 . . 5_666 ?
S1 Sb1 S5 Mn1 0.07(3) . . . 5_666 ?
S2 Sb1 S5 Mn1 -91.21(3) . . . 5_666 ?
S1 Sb1 S5 Mn2 -92.10(3) 1 . . 4_466 ?
S1 Sb1 S5 Mn2 -92.10(3) . . . 4_466 ?
S2 Sb1 S5 Mn2 176.63(3) . . . 4_466 ?
N3 Mn2 N1 C1 -83.1(3) 3_655 . . . ?
S5 Mn2 N1 C1 -171.3(2) 4_566 . . . ?
S3 Mn2 N1 C1 91.4(2) . . . . ?
S4 Mn2 N1 C1 70.5(13) . . . . ?
S1 Mn2 N1 C1 4.8(2) . . . . ?
S1 Mn2 N1 C1 4.8(2) 1 . . . ?
N3 Mn2 N1 C2 110.4(3) 3_655 . . . ?
S5 Mn2 N1 C2 22.2(3) 4_566 . . . ?
S3 Mn2 N1 C2 -75.1(3) . . . . ?
S4 Mn2 N1 C2 -96.0(12) . . . . ?
S1 Mn2 N1 C2 -161.7(3) . . . . ?
S1 Mn2 N1 C2 -161.7(3) 1 . . . ?
C2 N1 C1 N2 0.2(4) . . . . ?
Mn2 N1 C1 N2 -169.0(2) . . . . ?
C3 N2 C1 N1 0.1(4) . . . . ?
C4 N2 C1 N1 172.9(3) . . . . ?
C1 N1 C2 C3 -0.3(4) . . . . ?
Mn2 N1 C2 C3 168.4(2) . . . . ?
N1 C2 C3 N2 0.4(4) . . . . ?
C1 N2 C3 C2 -0.3(4) . . . . ?
C4 N2 C3 C2 -172.7(3) . . . . ?
C1 N2 C4 C5 117.9(4) . . . . ?
C3 N2 C4 C5 -70.8(5) . . . . ?
N2 C4 C5 C6 -172.3(3) . . . . ?
Mn2 N3 C6 C5 -176.7(2) 3_645 . . . ?
C4 C5 C6 N3 -163.9(3) . . . . ?

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
N3 H3C S3 0.93(4) 2.55(4) 3.454(3) 163(3) 6_556
C1 H1A S1 0.95 2.69 3.335(3) 125.8 1
C5 H5A S4 0.99 2.84 3.747(4) 152.0 7_575

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.174
_database_code_depnum_ccdc_archive 'CCDC 1008731'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_200K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_sum            'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_weight         638.86

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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   12.4920(3)
_cell_length_b                   12.3011(4)
_cell_length_c                   20.9270(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3215.75(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5851
_cell_measurement_theta_min      3.0410
_cell_measurement_theta_max      29.2230

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    5.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2174
_exptl_absorpt_correction_T_max  0.6097
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10387
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3501
_reflns_number_gt                3094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'

_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 > 2sigma(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)+(0.0210P)²+3.9000P] 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         3501
_refine_ls_number_parameters     173
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.486007(17) 0.718926(18) 0.576930(11) 0.01452(7) Uani 1 1 d . . .
Sb2 Sb 0.790240(17) 0.709237(18) 0.588724(11) 0.01653(7) Uani 1 1 d . . .
Mn1 Mn 0.64885(3) 0.49216(4) 0.50782(2) 0.01446(12) Uani 1 1 d . . .
Mn2 Mn 0.68800(4) 0.77748(4) 0.43362(3) 0.01640(12) Uani 1 1 d . . .
S1 S 0.51073(6) 0.64920(7) 0.46971(4) 0.01511(18) Uani 1 1 d . . .
S2 S 0.63142(6) 0.59462(7) 0.61925(4) 0.01684(18) Uani 1 1 d . . .
S3 S 0.80723(6) 0.62691(7) 0.48460(4) 0.01611(18) Uani 1 1 d . . .
S4 S 0.69889(6) 0.86631(7) 0.55154(4) 0.01621(18) Uani 1 1 d . . .
S5 S 0.34164(6) 0.59561(7) 0.60153(4) 0.01499(17) Uani 1 1 d . . .
N1 N 0.6817(2) 0.6947(2) 0.33952(14) 0.0201(6) Uani 1 1 d . A .
N2 N 0.6339(3) 0.5748(3) 0.26725(15) 0.0281(7) Uani 1 1 d D . .
N3 N 0.4266(2) 0.4089(2) 0.09163(16) 0.0262(7) Uani 1 1 d D . .
H3B H 0.4883 0.3996 0.0682 0.031 Uiso 0.879(7) 1 calc PR A 1
H3C H 0.3973 0.4747 0.0802 0.031 Uiso 0.879(7) 1 calc PR A 1
H3D H 0.4951 0.3843 0.0844 0.031 Uiso 0.121(7) 1 calc PR A 2
H3E H 0.4150 0.4671 0.0650 0.031 Uiso 0.121(7) 1 calc PR A 2
C1 C 0.6083(3) 0.6237(3) 0.32149(17) 0.0222(8) Uani 1 1 d . A .
H1A H 0.5446 0.6094 0.3448 0.027 Uiso 1 1 calc R . .
C2 C 0.7592(3) 0.6892(3) 0.29323(19) 0.0326(9) Uani 1 1 d . . .
H2A H 0.8231 0.7310 0.2926 0.039 Uiso 1 1 calc R A .
C3 C 0.7307(3) 0.6148(4) 0.2484(2) 0.0389(10) Uani 1 1 d . A .
H3A H 0.7702 0.5946 0.2114 0.047 Uiso 1 1 calc R . .
C4 C 0.5721(4) 0.4832(3) 0.2409(2) 0.0316(13) Uani 0.879(7) 1 d PD A 1
H4A H 0.5130 0.4653 0.2706 0.038 Uiso 0.879(7) 1 calc PR A 1
H4B H 0.6192 0.4187 0.2379 0.038 Uiso 0.879(7) 1 calc PR A 1
C5 C 0.5267(3) 0.5064(4) 0.1770(2) 0.0264(11) Uani 0.879(7) 1 d PD A 1
H5A H 0.5850 0.5143 0.1453 0.032 Uiso 0.879(7) 1 calc PR A 1
H5B H 0.4854 0.5750 0.1781 0.032 Uiso 0.879(7) 1 calc PR A 1
C6 C 0.4538(4) 0.4120(4) 0.1584(2) 0.0269(12) Uani 0.879(7) 1 d PD A 1
H6A H 0.4895 0.3430 0.1700 0.032 Uiso 0.879(7) 1 calc PR A 1
H6B H 0.3869 0.4170 0.1837 0.032 Uiso 0.879(7) 1 calc PR A 1
C4B C 0.590(2) 0.501(3) 0.2182(14) 0.0316(13) Uani 0.12 1 d PD A 2
H4C H 0.5982 0.4245 0.2328 0.038 Uiso 0.121(7) 1 calc PR A 2
H4D H 0.6312 0.5092 0.1781 0.038 Uiso 0.121(7) 1 calc PR A 2
C5B C 0.475(2) 0.523(2) 0.2055(14) 0.0264(11) Uani 0.12 1 d PD A 2
H5C H 0.4691 0.5982 0.1891 0.032 Uiso 0.121(7) 1 calc PR A 2
H5D H 0.4364 0.5201 0.2467 0.032 Uiso 0.121(7) 1 calc PR A 2
C6B C 0.419(3) 0.446(3) 0.1581(7) 0.0269(12) Uani 0.12 1 d PD A 2
H6C H 0.4186 0.3765 0.1819 0.032 Uiso 0.121(7) 1 calc PR A 2
H6D H 0.3438 0.4720 0.1602 0.032 Uiso 0.121(7) 1 calc PR A 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
Sb1 S5 2.4121(8) . ?
Sb1 S1 2.4220(9) 1 ?
Sb1 S1 2.4220(9) . ?
Sb1 S2 2.5343(8) . ?
Sb2 S4 2.3751(9) . ?
Sb2 S3 2.4122(9) . ?
Sb2 S2 2.5164(8) . ?
Mn1 S5 2.5330(10) 5_666 ?
Mn1 S4 2.6174(9) 8_755 ?
Mn1 S3 2.6264(9) . ?
Mn1 S2 2.6597(10) . ?
Mn1 S1 2.6868(9) 5_666 ?
Mn1 S1 2.7101(9) . ?
Mn1 S1 2.7101(9) 1 ?
Mn2 N1 2.218(3) . ?
Mn2 N3 2.223(3) 3_655 ?
Mn2 S5 2.5810(10) 4_566 ?
Mn2 S3 2.6052(10) . ?
Mn2 S4 2.7024(10) . ?
Mn2 S1 2.8221(9) . ?
Mn2 S1 2.8221(9) 1 ?
S1 S1 0.000(3) 1 ?
S1 Mn1 2.6868(9) 5_666 ?
S4 Mn1 2.6174(9) 8_765 ?
S5 Mn1 2.5330(10) 5_666 ?
S5 Mn2 2.5810(9) 4_466 ?
N1 C1 1.321(4) . ?
N1 C2 1.371(5) . ?
N2 C1 1.324(5) . ?
N2 C3 1.364(5) . ?
N2 C4B 1.479(10) . ?
N2 C4 1.474(5) . ?
N3 C6 1.439(5) . ?
N3 C6B 1.467(10) . ?
N3 Mn2 2.223(3) 3_645 ?
N3 H3B 0.9200 . ?
N3 H3C 0.9200 . ?
N3 H3D 0.9200 . ?
N3 H3E 0.9200 . ?
C1 H1A 0.9500 . ?
C2 C3 1.358(5) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.480(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4B C5B 1.482(11) . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C5B C6B 1.544(11) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?

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
S5 Sb1 S1 94.03(3) . 1 ?
S5 Sb1 S1 94.03(3) . . ?
S1 Sb1 S1 0.00(4) 1 . ?
S5 Sb1 S2 94.70(3) . . ?
S1 Sb1 S2 91.07(3) 1 . ?
S1 Sb1 S2 91.07(3) . . ?
S4 Sb2 S3 95.04(3) . . ?
S4 Sb2 S2 99.22(3) . . ?
S3 Sb2 S2 93.64(3) . . ?
S5 Mn1 S4 91.70(3) 5_666 8_755 ?
S5 Mn1 S3 93.82(3) 5_666 . ?
S4 Mn1 S3 83.72(3) 8_755 . ?
S5 Mn1 S2 176.28(3) 5_666 . ?
S4 Mn1 S2 91.91(3) 8_755 . ?
S3 Mn1 S2 85.69(3) . . ?
S5 Mn1 S1 85.24(3) 5_666 5_666 ?
S4 Mn1 S1 95.46(3) 8_755 5_666 ?
S3 Mn1 S1 178.74(3) . 5_666 ?
S2 Mn1 S1 95.30(3) . 5_666 ?
S5 Mn1 S1 93.89(3) 5_666 . ?
S4 Mn1 S1 170.77(3) 8_755 . ?
S3 Mn1 S1 88.58(3) . . ?
S2 Mn1 S1 82.42(3) . . ?
S1 Mn1 S1 92.32(3) 5_666 . ?
S5 Mn1 S1 93.89(3) 5_666 1 ?
S4 Mn1 S1 170.77(3) 8_755 1 ?
S3 Mn1 S1 88.58(3) . 1 ?
S2 Mn1 S1 82.42(3) . 1 ?
S1 Mn1 S1 92.32(3) 5_666 1 ?
S1 Mn1 S1 0.00(4) . 1 ?
N1 Mn2 N3 95.74(11) . 3_655 ?
N1 Mn2 S5 92.93(8) . 4_566 ?
N3 Mn2 S5 88.36(8) 3_655 4_566 ?
N1 Mn2 S3 93.29(8) . . ?
N3 Mn2 S3 169.26(9) 3_655 . ?
S5 Mn2 S3 96.99(3) 4_566 . ?
N1 Mn2 S4 176.44(8) . . ?
N3 Mn2 S4 87.45(9) 3_655 . ?
S5 Mn2 S4 88.75(3) 4_566 . ?
S3 Mn2 S4 83.38(3) . . ?
N1 Mn2 S1 87.31(8) . . ?
N3 Mn2 S1 87.98(8) 3_655 . ?
S5 Mn2 S1 176.34(3) 4_566 . ?
S3 Mn2 S1 86.64(3) . . ?
S4 Mn2 S1 91.22(3) . . ?
N1 Mn2 S1 87.31(8) . 1 ?
N3 Mn2 S1 87.98(8) 3_655 1 ?
S5 Mn2 S1 176.34(3) 4_566 1 ?
S3 Mn2 S1 86.64(3) . 1 ?
S4 Mn2 S1 91.22(3) . 1 ?
S1 Mn2 S1 0.00(3) . 1 ?
S1 S1 Sb1 0(9) 1 . ?
S1 S1 Mn1 0(10) 1 5_666 ?
Sb1 S1 Mn1 88.42(3) . 5_666 ?
S1 S1 Mn1 0(10) 1 . ?
Sb1 S1 Mn1 93.50(3) . . ?
Mn1 S1 Mn1 87.68(3) 5_666 . ?
S1 S1 Mn2 0(4) 1 . ?
Sb1 S1 Mn2 98.63(3) . . ?
Mn1 S1 Mn2 172.28(4) 5_666 . ?
Mn1 S1 Mn2 88.73(3) . . ?
Sb2 S2 Sb1 97.95(3) . . ?
Sb2 S2 Mn1 88.76(3) . . ?
Sb1 S2 Mn1 92.19(3) . . ?
Sb2 S3 Mn2 91.21(3) . . ?
Sb2 S3 Mn1 91.81(3) . . ?
Mn2 S3 Mn1 95.38(3) . . ?
Sb2 S4 Mn1 104.27(3) . 8_765 ?
Sb2 S4 Mn2 89.68(3) . . ?
Mn1 S4 Mn2 87.51(3) 8_765 . ?
Sb1 S5 Mn1 92.30(3) . 5_666 ?
Sb1 S5 Mn2 96.59(3) . 4_466 ?
Mn1 S5 Mn2 92.02(3) 5_666 4_466 ?
C1 N1 C2 104.8(3) . . ?
C1 N1 Mn2 125.6(2) . . ?
C2 N1 Mn2 128.7(2) . . ?
C1 N2 C3 107.4(3) . . ?
C1 N2 C4B 141.8(13) . . ?
C3 N2 C4B 110.5(14) . . ?
C1 N2 C4 122.8(4) . . ?
C3 N2 C4 129.2(4) . . ?
C4B N2 C4 22.2(15) . . ?
C6 N3 C6B 24.1(14) . . ?
C6 N3 Mn2 113.7(2) . 3_645 ?
C6B N3 Mn2 114.1(13) . 3_645 ?
C6 N3 H3B 108.8 . . ?
C6B N3 H3B 126.8 . . ?
Mn2 N3 H3B 108.8 3_645 . ?
C6 N3 H3C 108.8 . . ?
C6B N3 H3C 86.8 . . ?
Mn2 N3 H3C 108.8 3_645 . ?
H3B N3 H3C 107.7 . . ?
C6 N3 H3D 87.1 . . ?
C6B N3 H3D 108.7 . . ?
Mn2 N3 H3D 108.7 3_645 . ?
H3B N3 H3D 24.9 . . ?
H3C N3 H3D 128.0 . . ?
C6 N3 H3E 127.2 . . ?
C6B N3 H3E 108.7 . . ?
Mn2 N3 H3E 108.7 3_645 . ?
H3B N3 H3E 84.6 . . ?
H3C N3 H3E 25.0 . . ?
H3D N3 H3E 107.6 . . ?
N1 C1 N2 112.2(3) . . ?
N1 C1 H1A 123.9 . . ?
N2 C1 H1A 123.9 . . ?
C3 C2 N1 109.7(4) . . ?
C3 C2 H2A 125.2 . . ?
N1 C2 H2A 125.2 . . ?
C2 C3 N2 106.0(4) . . ?
C2 C3 H3A 127.0 . . ?
N2 C3 H3A 127.0 . . ?
N2 C4 C5 113.0(3) . . ?
N2 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 108.2(3) . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N3 C6 C5 114.2(3) . . ?
N3 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C4B C5B 111.6(17) . . ?
N2 C4B H4C 109.3 . . ?
C5B C4B H4C 109.3 . . ?
N2 C4B H4D 109.3 . . ?
C5B C4B H4D 109.3 . . ?
H4C C4B H4D 108.0 . . ?
C4B C5B C6B 116(2) . . ?
C4B C5B H5C 108.2 . . ?
C6B C5B H5C 108.2 . . ?
C4B C5B H5D 108.2 . . ?
C6B C5B H5D 108.2 . . ?
H5C C5B H5D 107.4 . . ?
N3 C6B C5B 140(3) . . ?
N3 C6B H6C 101.9 . . ?
C5B C6B H6C 101.9 . . ?
N3 C6B H6D 101.9 . . ?
C5B C6B H6D 101.9 . . ?
H6C C6B H6D 104.7 . . ?

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
S5 Sb1 S1 S1 0.00(12) . . . 1 ?
S2 Sb1 S1 S1 0.00(12) . . . 1 ?
S5 Sb1 S1 Mn1 -0.15(3) . . . 5_666 ?
S1 Sb1 S1 Mn1 0.0(15) 1 . . 5_666 ?
S2 Sb1 S1 Mn1 94.63(3) . . . 5_666 ?
S5 Sb1 S1 Mn1 -87.73(3) . . . . ?
S1 Sb1 S1 Mn1 0(11) 1 . . . ?
S2 Sb1 S1 Mn1 7.05(3) . . . . ?
S5 Sb1 S1 Mn2 -176.97(3) . . . . ?
S1 Sb1 S1 Mn2 0(19) 1 . . . ?
S2 Sb1 S1 Mn2 -82.19(3) . . . . ?
S5 Mn1 S1 S1 0.00(6) 5_666 . . 1 ?
S4 Mn1 S1 S1 0.00(15) 8_755 . . 1 ?
S3 Mn1 S1 S1 0.00(6) . . . 1 ?
S2 Mn1 S1 S1 0.00(6) . . . 1 ?
S1 Mn1 S1 S1 0.00(6) 5_666 . . 1 ?
S5 Mn1 S1 Sb1 173.66(3) 5_666 . . . ?
S4 Mn1 S1 Sb1 -59.2(2) 8_755 . . . ?
S3 Mn1 S1 Sb1 -92.61(3) . . . . ?
S2 Mn1 S1 Sb1 -6.77(3) . . . . ?
S1 Mn1 S1 Sb1 88.27(3) 5_666 . . . ?
S1 Mn1 S1 Sb1 0(22) 1 . . . ?
S5 Mn1 S1 Mn1 85.39(3) 5_666 . . 5_666 ?
S4 Mn1 S1 Mn1 -147.5(2) 8_755 . . 5_666 ?
S3 Mn1 S1 Mn1 179.12(3) . . . 5_666 ?
S2 Mn1 S1 Mn1 -95.05(3) . . . 5_666 ?
S1 Mn1 S1 Mn1 0.0 5_666 . . 5_666 ?
S1 Mn1 S1 Mn1 0.0(15) 1 . . 5_666 ?
S5 Mn1 S1 Mn2 -87.77(3) 5_666 . . . ?
S4 Mn1 S1 Mn2 39.3(2) 8_755 . . . ?
S3 Mn1 S1 Mn2 5.95(3) . . . . ?
S2 Mn1 S1 Mn2 91.79(3) . . . . ?
S1 Mn1 S1 Mn2 -173.16(4) 5_666 . . . ?
S1 Mn1 S1 Mn2 0(39) 1 . . . ?
N1 Mn2 S1 S1 0.00(4) . . . 1 ?
N3 Mn2 S1 S1 0.00(4) 3_655 . . 1 ?
S5 Mn2 S1 S1 0.0(3) 4_566 . . 1 ?
S3 Mn2 S1 S1 0.00(4) . . . 1 ?
S4 Mn2 S1 S1 0.00(4) . . . 1 ?
N1 Mn2 S1 Sb1 -179.21(8) . . . . ?
N3 Mn2 S1 Sb1 -83.37(9) 3_655 . . . ?
S5 Mn2 S1 Sb1 -85.4(5) 4_566 . . . ?
S3 Mn2 S1 Sb1 87.33(3) . . . . ?
S4 Mn2 S1 Sb1 4.04(3) . . . . ?
S1 Mn2 S1 Sb1 0(36) 1 . . . ?
N1 Mn2 S1 Mn1 25.2(3) . . . 5_666 ?
N3 Mn2 S1 Mn1 121.0(3) 3_655 . . 5_666 ?
S5 Mn2 S1 Mn1 119.0(5) 4_566 . . 5_666 ?
S3 Mn2 S1 Mn1 -68.3(3) . . . 5_666 ?
S4 Mn2 S1 Mn1 -151.6(3) . . . 5_666 ?
S1 Mn2 S1 Mn1 0(17) 1 . . 5_666 ?
N1 Mn2 S1 Mn1 87.45(8) . . . . ?
N3 Mn2 S1 Mn1 -176.71(9) 3_655 . . . ?
S5 Mn2 S1 Mn1 -179(92) 4_566 . . . ?
S3 Mn2 S1 Mn1 -6.01(3) . . . . ?
S4 Mn2 S1 Mn1 -89.31(3) . . . . ?
S1 Mn2 S1 Mn1 0(33) 1 . . . ?
S4 Sb2 S2 Sb1 6.18(4) . . . . ?
S3 Sb2 S2 Sb1 -89.53(3) . . . . ?
S4 Sb2 S2 Mn1 98.22(3) . . . . ?
S3 Sb2 S2 Mn1 2.51(3) . . . . ?
S5 Sb1 S2 Sb2 176.01(3) . . . . ?
S1 Sb1 S2 Sb2 81.88(3) 1 . . . ?
S1 Sb1 S2 Sb2 81.88(3) . . . . ?
S5 Sb1 S2 Mn1 86.96(3) . . . . ?
S1 Sb1 S2 Mn1 -7.18(3) 1 . . . ?
S1 Sb1 S2 Mn1 -7.18(3) . . . . ?
S5 Mn1 S2 Sb2 -84.7(5) 5_666 . . . ?
S4 Mn1 S2 Sb2 81.25(3) 8_755 . . . ?
S3 Mn1 S2 Sb2 -2.30(3) . . . . ?
S1 Mn1 S2 Sb2 176.92(3) 5_666 . . . ?
S1 Mn1 S2 Sb2 -91.44(3) . . . . ?
S1 Mn1 S2 Sb2 -91.44(3) 1 . . . ?
S5 Mn1 S2 Sb1 13.2(5) 5_666 . . . ?
S4 Mn1 S2 Sb1 179.16(3) 8_755 . . . ?
S3 Mn1 S2 Sb1 95.61(3) . . . . ?
S1 Mn1 S2 Sb1 -85.17(3) 5_666 . . . ?
S1 Mn1 S2 Sb1 6.47(3) . . . . ?
S1 Mn1 S2 Sb1 6.47(3) 1 . . . ?
S4 Sb2 S3 Mn2 -6.71(3) . . . . ?
S2 Sb2 S3 Mn2 92.89(3) . . . . ?
S4 Sb2 S3 Mn1 -102.14(3) . . . . ?
S2 Sb2 S3 Mn1 -2.54(3) . . . . ?
N1 Mn2 S3 Sb2 -172.81(8) . . . . ?
N3 Mn2 S3 Sb2 -25.6(4) 3_655 . . . ?
S5 Mn2 S3 Sb2 93.83(3) 4_566 . . . ?
S4 Mn2 S3 Sb2 5.91(3) . . . . ?
S1 Mn2 S3 Sb2 -85.70(3) . . . . ?
S1 Mn2 S3 Sb2 -85.70(3) 1 . . . ?
N1 Mn2 S3 Mn1 -80.88(8) . . . . ?
N3 Mn2 S3 Mn1 66.3(4) 3_655 . . . ?
S5 Mn2 S3 Mn1 -174.24(3) 4_566 . . . ?
S4 Mn2 S3 Mn1 97.85(3) . . . . ?
S1 Mn2 S3 Mn1 6.23(3) . . . . ?
S1 Mn2 S3 Mn1 6.23(3) 1 . . . ?
S5 Mn1 S3 Sb2 178.71(3) 5_666 . . . ?
S4 Mn1 S3 Sb2 -90.00(3) 8_755 . . . ?
S2 Mn1 S3 Sb2 2.40(3) . . . . ?
S1 Mn1 S3 Sb2 -139.5(16) 5_666 . . . ?
S1 Mn1 S3 Sb2 84.91(3) . . . . ?
S1 Mn1 S3 Sb2 84.91(3) 1 . . . ?
S5 Mn1 S3 Mn2 87.32(3) 5_666 . . . ?
S4 Mn1 S3 Mn2 178.61(3) 8_755 . . . ?
S2 Mn1 S3 Mn2 -88.99(3) . . . . ?
S1 Mn1 S3 Mn2 129.1(16) 5_666 . . . ?
S1 Mn1 S3 Mn2 -6.48(3) . . . . ?
S1 Mn1 S3 Mn2 -6.48(3) 1 . . . ?
S3 Sb2 S4 Mn1 -80.88(3) . . . 8_765 ?
S2 Sb2 S4 Mn1 -175.40(3) . . . 8_765 ?
S3 Sb2 S4 Mn2 6.47(3) . . . . ?
S2 Sb2 S4 Mn2 -88.05(3) . . . . ?
N1 Mn2 S4 Sb2 14.9(13) . . . . ?
N3 Mn2 S4 Sb2 168.40(8) 3_655 . . . ?
S5 Mn2 S4 Sb2 -103.19(3) 4_566 . . . ?
S3 Mn2 S4 Sb2 -6.01(3) . . . . ?
S1 Mn2 S4 Sb2 80.47(3) . . . . ?
S1 Mn2 S4 Sb2 80.47(3) 1 . . . ?
N1 Mn2 S4 Mn1 119.2(13) . . . 8_765 ?
N3 Mn2 S4 Mn1 -87.30(8) 3_655 . . 8_765 ?
S5 Mn2 S4 Mn1 1.12(3) 4_566 . . 8_765 ?
S3 Mn2 S4 Mn1 98.30(3) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.22(3) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.22(3) 1 . . 8_765 ?
S1 Sb1 S5 Mn1 0.16(3) 1 . . 5_666 ?
S1 Sb1 S5 Mn1 0.16(3) . . . 5_666 ?
S2 Sb1 S5 Mn1 -91.25(3) . . . 5_666 ?
S1 Sb1 S5 Mn2 -92.14(3) 1 . . 4_466 ?
S1 Sb1 S5 Mn2 -92.14(3) . . . 4_466 ?
S2 Sb1 S5 Mn2 176.45(3) . . . 4_466 ?
N3 Mn2 N1 C1 -83.5(3) 3_655 . . . ?
S5 Mn2 N1 C1 -172.1(3) 4_566 . . . ?
S3 Mn2 N1 C1 90.7(3) . . . . ?
S4 Mn2 N1 C1 69.9(14) . . . . ?
S1 Mn2 N1 C1 4.2(3) . . . . ?
S1 Mn2 N1 C1 4.2(3) 1 . . . ?
N3 Mn2 N1 C2 109.6(3) 3_655 . . . ?
S5 Mn2 N1 C2 20.9(3) 4_566 . . . ?
S3 Mn2 N1 C2 -76.2(3) . . . . ?
S4 Mn2 N1 C2 -97.0(13) . . . . ?
S1 Mn2 N1 C2 -162.7(3) . . . . ?
S1 Mn2 N1 C2 -162.7(3) 1 . . . ?
C2 N1 C1 N2 -0.4(4) . . . . ?
Mn2 N1 C1 N2 -169.9(2) . . . . ?
C3 N2 C1 N1 0.7(4) . . . . ?
C4B N2 C1 N1 -172(2) . . . . ?
C4 N2 C1 N1 172.5(3) . . . . ?
C1 N1 C2 C3 -0.1(4) . . . . ?
Mn2 N1 C2 C3 169.0(3) . . . . ?
N1 C2 C3 N2 0.5(5) . . . . ?
C1 N2 C3 C2 -0.7(5) . . . . ?
C4B N2 C3 C2 174.3(15) . . . . ?
C4 N2 C3 C2 -171.9(4) . . . . ?
C1 N2 C4 C5 119.6(5) . . . . ?
C3 N2 C4 C5 -70.5(6) . . . . ?
C4B N2 C4 C5 -34(3) . . . . ?
N2 C4 C5 C6 -173.1(4) . . . . ?
C6B N3 C6 C5 -80(3) . . . . ?
Mn2 N3 C6 C5 -176.3(3) 3_645 . . . ?
C4 C5 C6 N3 -164.4(4) . . . . ?
C1 N2 C4B C5B 38(4) . . . . ?
C3 N2 C4B C5B -134(2) . . . . ?
C4 N2 C4B C5B 75(3) . . . . ?
N2 C4B C5B C6B -176(2) . . . . ?
C6 N3 C6B C5B 80(5) . . . . ?
Mn2 N3 C6B C5B 174(4) 3_645 . . . ?
C4B C5B C6B N3 -59(6) . . . . ?
N3 C6 C5 C4 -164.4(4) . . . . ?
N3 C6B C6B C4B 0.0(15) . . . . ?
N2 C4 C5 C6 -173.1(4) . . . . ?
N2 C4B C5B C6B -176(2) . . . . ?

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
N3 H3C S3 0.92 2.57 3.459(3) 162.2 6_556
C1 H1A S1 0.95 2.69 3.347(4) 126.6 1
C5 H5A S4 0.99 2.83 3.738(4) 152.2 7_575

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.138
_database_code_depnum_ccdc_archive 'CCDC 1008732'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_273K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_sum            'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_weight         638.86

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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   12.5276(4)
_cell_length_b                   12.3171(5)
_cell_length_c                   20.8638(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3219.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5207
_cell_measurement_theta_min      3.4500
_cell_measurement_theta_max      29.1820

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    5.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2176
_exptl_absorpt_correction_T_max  0.6100
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10436
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3512
_reflns_number_gt                3017
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'

_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 > 2sigma(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)+(0.0320P)²+1.9000P] 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         3512
_refine_ls_number_parameters     173
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_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
Sb1 Sb 0.486511(19) 0.71883(2) 0.576830(12) 0.01959(8) Uani 1 1 d . . .
Sb2 Sb 0.790001(19) 0.70908(2) 0.588045(12) 0.02224(9) Uani 1 1 d . . .
Mn1 Mn 0.64870(4) 0.49210(4) 0.50753(3) 0.01976(14) Uani 1 1 d . . .
Mn2 Mn 0.68845(5) 0.77793(5) 0.43252(3) 0.02226(14) Uani 1 1 d . . .
S1 S 0.51022(6) 0.64916(8) 0.46921(4) 0.0202(2) Uani 1 1 d . . .
S2 S 0.63165(7) 0.59495(8) 0.61922(5) 0.0226(2) Uani 1 1 d . . .
S3 S 0.80639(7) 0.62695(7) 0.48356(5) 0.0213(2) Uani 1 1 d . . .
S4 S 0.69905(7) 0.86630(7) 0.55108(5) 0.0214(2) Uani 1 1 d . . .
S5 S 0.34270(7) 0.59595(8) 0.60207(5) 0.0201(2) Uani 1 1 d . . .
N1 N 0.6821(3) 0.6955(3) 0.33821(16) 0.0277(7) Uani 1 1 d . A .
N2 N 0.6345(3) 0.5757(3) 0.26554(18) 0.0378(9) Uani 1 1 d D . .
N3 N 0.4257(3) 0.4085(3) 0.09383(18) 0.0354(9) Uani 1 1 d D . .
H3B H 0.4856 0.4000 0.0706 0.043 Uiso 0.779(9) 1 calc PR A 1
H3C H 0.3969 0.4730 0.0830 0.043 Uiso 0.779(9) 1 calc PR A 1
H3D H 0.4926 0.3833 0.0889 0.043 Uiso 0.221(9) 1 calc PR A 2
H3E H 0.4171 0.4645 0.0666 0.043 Uiso 0.221(9) 1 calc PR A 2
C1 C 0.6094(3) 0.6248(3) 0.3202(2) 0.0304(9) Uani 1 1 d . A .
H1A H 0.5473 0.6107 0.3431 0.036 Uiso 1 1 calc R . .
C2 C 0.7585(4) 0.6910(4) 0.2915(2) 0.0442(12) Uani 1 1 d . . .
H2A H 0.8208 0.7321 0.2909 0.053 Uiso 1 1 calc R A .
C3 C 0.7299(4) 0.6177(4) 0.2462(2) 0.0483(13) Uani 1 1 d . A .
H3A H 0.7677 0.5997 0.2094 0.058 Uiso 1 1 calc R . .
C4 C 0.5723(6) 0.4835(4) 0.2403(3) 0.0374(18) Uani 0.779(9) 1 d PD A 1
H4A H 0.5156 0.4659 0.2702 0.045 Uiso 0.779(9) 1 calc PR A 1
H4B H 0.6184 0.4206 0.2366 0.045 Uiso 0.779(9) 1 calc PR A 1
C5 C 0.5251(5) 0.5080(5) 0.1766(3) 0.0389(17) Uani 0.779(9) 1 d PD A 1
H5A H 0.5807 0.5168 0.1448 0.047 Uiso 0.779(9) 1 calc PR A 1
H5B H 0.4834 0.5743 0.1785 0.047 Uiso 0.779(9) 1 calc PR A 1
C6 C 0.4536(5) 0.4114(4) 0.1596(3) 0.0386(17) Uani 0.779(9) 1 d PD A 1
H6A H 0.4903 0.3446 0.1707 0.046 Uiso 0.779(9) 1 calc PR A 1
H6B H 0.3889 0.4150 0.1851 0.046 Uiso 0.779(9) 1 calc PR A 1
C4B C 0.5897(16) 0.4987(16) 0.2183(9) 0.0374(18) Uani 0.22 1 d PD A 2
H4C H 0.5943 0.4254 0.2351 0.045 Uiso 0.221(9) 1 calc PR A 2
H4D H 0.6310 0.5018 0.1790 0.045 Uiso 0.221(9) 1 calc PR A 2
C5B C 0.4764(16) 0.5257(16) 0.2044(10) 0.0389(17) Uani 0.22 1 d PD A 2
H5C H 0.4745 0.5979 0.1858 0.047 Uiso 0.221(9) 1 calc PR A 2
H5D H 0.4385 0.5292 0.2449 0.047 Uiso 0.221(9) 1 calc PR A 2
C6B C 0.4136(16) 0.4486(17) 0.1593(6) 0.0386(17) Uani 0.22 1 d PD A 2
H6C H 0.4079 0.3824 0.1843 0.046 Uiso 0.221(9) 1 calc PR A 2
H6D H 0.3424 0.4794 0.1593 0.046 Uiso 0.221(9) 1 calc PR A 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
Sb1 S5 2.4112(9) . ?
Sb1 S1 2.4221(10) 1 ?
Sb1 S1 2.4221(10) . ?
Sb1 S2 2.5331(9) . ?
Sb2 S4 2.3755(9) . ?
Sb2 S3 2.4120(10) . ?
Sb2 S2 2.5168(9) . ?
Mn1 S5 2.5331(11) 5_666 ?
Mn1 S4 2.6200(10) 8_755 ?
Mn1 S3 2.6289(10) . ?
Mn1 S2 2.6610(11) . ?
Mn1 S1 2.6882(10) 5_666 ?
Mn1 S1 2.7186(10) . ?
Mn1 S1 2.7186(10) 1 ?
Mn2 N1 2.216(3) . ?
Mn2 N3 2.221(3) 3_655 ?
Mn2 S5 2.5823(11) 4_566 ?
Mn2 S3 2.6029(11) . ?
Mn2 S4 2.7056(11) . ?
Mn2 S1 2.8438(11) . ?
Mn2 S1 2.8438(11) 1 ?
S1 S1 0.000(3) 1 ?
S1 Mn1 2.6882(10) 5_666 ?
S4 Mn1 2.6200(10) 8_765 ?
S5 Mn1 2.5331(11) 5_666 ?
S5 Mn2 2.5823(11) 4_466 ?
N1 C1 1.315(5) . ?
N1 C2 1.367(5) . ?
N2 C1 1.328(5) . ?
N2 C3 1.363(6) . ?
N2 C4 1.475(6) . ?
N2 C4B 1.479(10) . ?
N3 C6 1.417(6) . ?
N3 C6B 1.461(10) . ?
N3 Mn2 2.221(3) 3_645 ?
N3 H3B 0.9000 . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
N3 H3E 0.9000 . ?
C1 H1A 0.9300 . ?
C2 C3 1.355(6) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.484(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.531(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4B C5B 1.488(11) . ?
C4B H4C 0.9700 . ?
C4B H4D 0.9700 . ?
C5B C6B 1.550(11) . ?
C5B H5C 0.9700 . ?
C5B H5D 0.9700 . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?

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
S5 Sb1 S1 94.11(3) . 1 ?
S5 Sb1 S1 94.11(3) . . ?
S1 Sb1 S1 0.00(4) 1 . ?
S5 Sb1 S2 94.70(3) . . ?
S1 Sb1 S2 91.27(3) 1 . ?
S1 Sb1 S2 91.27(3) . . ?
S4 Sb2 S3 95.12(3) . . ?
S4 Sb2 S2 99.28(3) . . ?
S3 Sb2 S2 93.81(3) . . ?
S5 Mn1 S4 91.65(3) 5_666 8_755 ?
S5 Mn1 S3 93.83(3) 5_666 . ?
S4 Mn1 S3 83.83(3) 8_755 . ?
S5 Mn1 S2 176.18(3) 5_666 . ?
S4 Mn1 S2 92.08(3) 8_755 . ?
S3 Mn1 S2 85.76(3) . . ?
S5 Mn1 S1 85.26(3) 5_666 5_666 ?
S4 Mn1 S1 95.38(3) 8_755 5_666 ?
S3 Mn1 S1 178.78(3) . 5_666 ?
S2 Mn1 S1 95.20(3) . 5_666 ?
S5 Mn1 S1 93.80(3) 5_666 . ?
S4 Mn1 S1 170.88(3) 8_755 . ?
S3 Mn1 S1 88.51(3) . . ?
S2 Mn1 S1 82.39(3) . . ?
S1 Mn1 S1 92.35(3) 5_666 . ?
S5 Mn1 S1 93.80(3) 5_666 1 ?
S4 Mn1 S1 170.88(3) 8_755 1 ?
S3 Mn1 S1 88.51(3) . 1 ?
S2 Mn1 S1 82.39(3) . 1 ?
S1 Mn1 S1 92.35(3) 5_666 1 ?
S1 Mn1 S1 0.00(5) . 1 ?
N1 Mn2 N3 95.10(13) . 3_655 ?
N1 Mn2 S5 93.12(9) . 4_566 ?
N3 Mn2 S5 88.67(9) 3_655 4_566 ?
N1 Mn2 S3 93.22(9) . . ?
N3 Mn2 S3 169.74(10) 3_655 . ?
S5 Mn2 S3 96.86(3) 4_566 . ?
N1 Mn2 S4 176.38(9) . . ?
N3 Mn2 S4 88.08(10) 3_655 . ?
S5 Mn2 S4 88.67(3) 4_566 . ?
S3 Mn2 S4 83.43(3) . . ?
N1 Mn2 S1 87.43(9) . . ?
N3 Mn2 S1 88.01(9) 3_655 . ?
S5 Mn2 S1 176.67(4) 4_566 . ?
S3 Mn2 S1 86.39(3) . . ?
S4 Mn2 S1 90.96(3) . . ?
N1 Mn2 S1 87.43(9) . 1 ?
N3 Mn2 S1 88.01(9) 3_655 1 ?
S5 Mn2 S1 176.67(4) 4_566 1 ?
S3 Mn2 S1 86.39(3) . 1 ?
S4 Mn2 S1 90.96(3) . 1 ?
S1 Mn2 S1 0.00(4) . 1 ?
S1 S1 Sb1 0(10) 1 . ?
S1 S1 Mn1 0(10) 1 5_666 ?
Sb1 S1 Mn1 88.35(3) . 5_666 ?
S1 S1 Mn1 0(10) 1 . ?
Sb1 S1 Mn1 93.31(3) . . ?
Mn1 S1 Mn1 87.65(3) 5_666 . ?
S1 S1 Mn2 0(5) 1 . ?
Sb1 S1 Mn2 98.52(3) . . ?
Mn1 S1 Mn2 172.34(4) 5_666 . ?
Mn1 S1 Mn2 88.57(3) . . ?
Sb2 S2 Sb1 98.00(3) . . ?
Sb2 S2 Mn1 88.64(3) . . ?
Sb1 S2 Mn1 92.21(3) . . ?
Sb2 S3 Mn2 91.25(3) . . ?
Sb2 S3 Mn1 91.67(3) . . ?
Mn2 S3 Mn1 95.89(3) . . ?
Sb2 S4 Mn1 104.21(3) . 8_765 ?
Sb2 S4 Mn2 89.57(3) . . ?
Mn1 S4 Mn2 87.51(3) 8_765 . ?
Sb1 S5 Mn1 92.28(3) . 5_666 ?
Sb1 S5 Mn2 96.92(3) . 4_466 ?
Mn1 S5 Mn2 92.12(3) 5_666 4_466 ?
C1 N1 C2 104.7(4) . . ?
C1 N1 Mn2 125.6(3) . . ?
C2 N1 Mn2 128.8(3) . . ?
C1 N2 C3 106.8(3) . . ?
C1 N2 C4 122.2(4) . . ?
C3 N2 C4 130.5(4) . . ?
C1 N2 C4B 140.7(10) . . ?
C3 N2 C4B 112.3(10) . . ?
C4 N2 C4B 21.1(9) . . ?
C6 N3 C6B 27.2(8) . . ?
C6 N3 Mn2 114.6(3) . 3_645 ?
C6B N3 Mn2 114.2(8) . 3_645 ?
C6 N3 H3B 108.6 . . ?
C6B N3 H3B 129.0 . . ?
Mn2 N3 H3B 108.6 3_645 . ?
C6 N3 H3C 108.6 . . ?
C6B N3 H3C 84.0 . . ?
Mn2 N3 H3C 108.6 3_645 . ?
H3B N3 H3C 107.6 . . ?
C6 N3 H3D 83.7 . . ?
C6B N3 H3D 108.7 . . ?
Mn2 N3 H3D 108.7 3_645 . ?
H3B N3 H3D 28.4 . . ?
H3C N3 H3D 130.4 . . ?
C6 N3 H3E 128.6 . . ?
C6B N3 H3E 108.7 . . ?
Mn2 N3 H3E 108.7 3_645 . ?
H3B N3 H3E 81.3 . . ?
H3C N3 H3E 28.3 . . ?
H3D N3 H3E 107.6 . . ?
N1 C1 N2 112.5(4) . . ?
N1 C1 H1A 123.7 . . ?
N2 C1 H1A 123.7 . . ?
C3 C2 N1 109.8(4) . . ?
C3 C2 H2A 125.1 . . ?
N1 C2 H2A 125.1 . . ?
C2 C3 N2 106.2(4) . . ?
C2 C3 H3A 126.9 . . ?
N2 C3 H3A 126.9 . . ?
N2 C4 C5 112.0(4) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 106.4(4) . . ?
C4 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
N3 C6 C5 112.8(4) . . ?
N3 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N3 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C4B C5B 110.4(12) . . ?
N2 C4B H4C 109.6 . . ?
C5B C4B H4C 109.6 . . ?
N2 C4B H4D 109.6 . . ?
C5B C4B H4D 109.6 . . ?
H4C C4B H4D 108.1 . . ?
C4B C5B C6B 117.7(15) . . ?
C4B C5B H5C 107.9 . . ?
C6B C5B H5C 107.9 . . ?
C4B C5B H5D 107.9 . . ?
C6B C5B H5D 107.9 . . ?
H5C C5B H5D 107.2 . . ?
N3 C6B C5B 136.2(16) . . ?
N3 C6B H6C 103.1 . . ?
C5B C6B H6C 103.1 . . ?
N3 C6B H6D 103.1 . . ?
C5B C6B H6D 103.1 . . ?
H6C C6B H6D 105.1 . . ?

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
S5 Sb1 S1 S1 0.00(14) . . . 1 ?
S2 Sb1 S1 S1 0.00(14) . . . 1 ?
S5 Sb1 S1 Mn1 -0.25(3) . . . 5_666 ?
S1 Sb1 S1 Mn1 0.0(18) 1 . . 5_666 ?
S2 Sb1 S1 Mn1 94.56(3) . . . 5_666 ?
S5 Sb1 S1 Mn1 -87.80(3) . . . . ?
S1 Sb1 S1 Mn1 0(13) 1 . . . ?
S2 Sb1 S1 Mn1 7.01(3) . . . . ?
S5 Sb1 S1 Mn2 -176.85(3) . . . . ?
S1 Sb1 S1 Mn2 0(21) 1 . . . ?
S2 Sb1 S1 Mn2 -82.04(3) . . . . ?
S5 Mn1 S1 S1 0.00(7) 5_666 . . 1 ?
S4 Mn1 S1 S1 0.00(17) 8_755 . . 1 ?
S3 Mn1 S1 S1 0.00(7) . . . 1 ?
S2 Mn1 S1 S1 0.00(7) . . . 1 ?
S1 Mn1 S1 S1 0.00(7) 5_666 . . 1 ?
S5 Mn1 S1 Sb1 173.61(3) 5_666 . . . ?
S4 Mn1 S1 Sb1 -59.8(2) 8_755 . . . ?
S3 Mn1 S1 Sb1 -92.65(3) . . . . ?
S2 Mn1 S1 Sb1 -6.73(3) . . . . ?
S1 Mn1 S1 Sb1 88.21(3) 5_666 . . . ?
S1 Mn1 S1 Sb1 0(24) 1 . . . ?
S5 Mn1 S1 Mn1 85.40(3) 5_666 . . 5_666 ?
S4 Mn1 S1 Mn1 -148.0(2) 8_755 . . 5_666 ?
S3 Mn1 S1 Mn1 179.14(4) . . . 5_666 ?
S2 Mn1 S1 Mn1 -94.93(3) . . . 5_666 ?
S1 Mn1 S1 Mn1 0.0 5_666 . . 5_666 ?
S1 Mn1 S1 Mn1 0.0(16) 1 . . 5_666 ?
S5 Mn1 S1 Mn2 -87.94(3) 5_666 . . . ?
S4 Mn1 S1 Mn2 38.7(2) 8_755 . . . ?
S3 Mn1 S1 Mn2 5.80(3) . . . . ?
S2 Mn1 S1 Mn2 91.73(3) . . . . ?
S1 Mn1 S1 Mn2 -173.34(4) 5_666 . . . ?
S1 Mn1 S1 Mn2 0(41) 1 . . . ?
N1 Mn2 S1 S1 0.00(5) . . . 1 ?
N3 Mn2 S1 S1 0.00(5) 3_655 . . 1 ?
S5 Mn2 S1 S1 0.0(3) 4_566 . . 1 ?
S3 Mn2 S1 S1 0.00(5) . . . 1 ?
S4 Mn2 S1 S1 0.00(5) . . . 1 ?
N1 Mn2 S1 Sb1 -179.34(9) . . . . ?
N3 Mn2 S1 Sb1 -84.14(10) 3_655 . . . ?
S5 Mn2 S1 Sb1 -79.8(7) 4_566 . . . ?
S3 Mn2 S1 Sb1 87.26(3) . . . . ?
S4 Mn2 S1 Sb1 3.91(3) . . . . ?
S1 Mn2 S1 Sb1 0(40) 1 . . . ?
N1 Mn2 S1 Mn1 27.1(3) . . . 5_666 ?
N3 Mn2 S1 Mn1 122.3(3) 3_655 . . 5_666 ?
S5 Mn2 S1 Mn1 126.7(6) 4_566 . . 5_666 ?
S3 Mn2 S1 Mn1 -66.3(3) . . . 5_666 ?
S4 Mn2 S1 Mn1 -149.6(3) . . . 5_666 ?
S1 Mn2 S1 Mn1 0(20) 1 . . 5_666 ?
N1 Mn2 S1 Mn1 87.53(9) . . . . ?
N3 Mn2 S1 Mn1 -177.27(10) 3_655 . . . ?
S5 Mn2 S1 Mn1 -172.9(6) 4_566 . . . ?
S3 Mn2 S1 Mn1 -5.87(3) . . . . ?
S4 Mn2 S1 Mn1 -89.23(3) . . . . ?
S1 Mn2 S1 Mn1 0(38) 1 . . . ?
S4 Sb2 S2 Sb1 6.47(4) . . . . ?
S3 Sb2 S2 Sb1 -89.36(3) . . . . ?
S4 Sb2 S2 Mn1 98.51(3) . . . . ?
S3 Sb2 S2 Mn1 2.69(3) . . . . ?
S5 Sb1 S2 Sb2 176.02(3) . . . . ?
S1 Sb1 S2 Sb2 81.79(3) 1 . . . ?
S1 Sb1 S2 Sb2 81.79(3) . . . . ?
S5 Sb1 S2 Mn1 87.08(3) . . . . ?
S1 Sb1 S2 Mn1 -7.15(3) 1 . . . ?
S1 Sb1 S2 Mn1 -7.15(3) . . . . ?
S5 Mn1 S2 Sb2 -86.5(5) 5_666 . . . ?
S4 Mn1 S2 Sb2 81.19(3) 8_755 . . . ?
S3 Mn1 S2 Sb2 -2.47(3) . . . . ?
S1 Mn1 S2 Sb2 176.79(3) 5_666 . . . ?
S1 Mn1 S2 Sb2 -91.53(3) . . . . ?
S1 Mn1 S2 Sb2 -91.53(3) 1 . . . ?
S5 Mn1 S2 Sb1 11.4(5) 5_666 . . . ?
S4 Mn1 S2 Sb1 179.14(3) 8_755 . . . ?
S3 Mn1 S2 Sb1 95.48(3) . . . . ?
S1 Mn1 S2 Sb1 -85.26(3) 5_666 . . . ?
S1 Mn1 S2 Sb1 6.42(3) . . . . ?
S1 Mn1 S2 Sb1 6.42(3) 1 . . . ?
S4 Sb2 S3 Mn2 -6.47(3) . . . . ?
S2 Sb2 S3 Mn2 93.21(3) . . . . ?
S4 Sb2 S3 Mn1 -102.40(3) . . . . ?
S2 Sb2 S3 Mn1 -2.72(3) . . . . ?
N1 Mn2 S3 Sb2 -172.91(9) . . . . ?
N3 Mn2 S3 Sb2 -28.7(5) 3_655 . . . ?
S5 Mn2 S3 Sb2 93.55(3) 4_566 . . . ?
S4 Mn2 S3 Sb2 5.69(3) . . . . ?
S1 Mn2 S3 Sb2 -85.70(3) . . . . ?
S1 Mn2 S3 Sb2 -85.70(3) 1 . . . ?
N1 Mn2 S3 Mn1 -81.11(9) . . . . ?
N3 Mn2 S3 Mn1 63.1(5) 3_655 . . . ?
S5 Mn2 S3 Mn1 -174.65(3) 4_566 . . . ?
S4 Mn2 S3 Mn1 97.49(3) . . . . ?
S1 Mn2 S3 Mn1 6.10(3) . . . . ?
S1 Mn2 S3 Mn1 6.10(3) 1 . . . ?
S5 Mn1 S3 Sb2 178.76(3) 5_666 . . . ?
S4 Mn1 S3 Sb2 -89.98(3) 8_755 . . . ?
S2 Mn1 S3 Sb2 2.57(3) . . . . ?
S1 Mn1 S3 Sb2 -139.8(18) 5_666 . . . ?
S1 Mn1 S3 Sb2 85.05(3) . . . . ?
S1 Mn1 S3 Sb2 85.05(3) 1 . . . ?
S5 Mn1 S3 Mn2 87.34(4) 5_666 . . . ?
S4 Mn1 S3 Mn2 178.59(4) 8_755 . . . ?
S2 Mn1 S3 Mn2 -88.85(3) . . . . ?
S1 Mn1 S3 Mn2 128.8(18) 5_666 . . . ?
S1 Mn1 S3 Mn2 -6.37(4) . . . . ?
S1 Mn1 S3 Mn2 -6.37(4) 1 . . . ?
S3 Sb2 S4 Mn1 -81.11(4) . . . 8_765 ?
S2 Sb2 S4 Mn1 -175.82(3) . . . 8_765 ?
S3 Sb2 S4 Mn2 6.22(3) . . . . ?
S2 Sb2 S4 Mn2 -88.50(3) . . . . ?
N1 Mn2 S4 Sb2 16.9(15) . . . . ?
N3 Mn2 S4 Sb2 168.45(9) 3_655 . . . ?
S5 Mn2 S4 Sb2 -102.83(3) 4_566 . . . ?
S3 Mn2 S4 Sb2 -5.78(3) . . . . ?
S1 Mn2 S4 Sb2 80.48(3) . . . . ?
S1 Mn2 S4 Sb2 80.48(3) 1 . . . ?
N1 Mn2 S4 Mn1 121.1(15) . . . 8_765 ?
N3 Mn2 S4 Mn1 -87.30(9) 3_655 . . 8_765 ?
S5 Mn2 S4 Mn1 1.41(3) 4_566 . . 8_765 ?
S3 Mn2 S4 Mn1 98.47(3) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.27(3) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.27(3) 1 . . 8_765 ?
S1 Sb1 S5 Mn1 0.27(3) 1 . . 5_666 ?
S1 Sb1 S5 Mn1 0.27(3) . . . 5_666 ?
S2 Sb1 S5 Mn1 -91.35(3) . . . 5_666 ?
S1 Sb1 S5 Mn2 -92.15(3) 1 . . 4_466 ?
S1 Sb1 S5 Mn2 -92.15(3) . . . 4_466 ?
S2 Sb1 S5 Mn2 176.23(3) . . . 4_466 ?
N3 Mn2 N1 C1 -83.7(3) 3_655 . . . ?
S5 Mn2 N1 C1 -172.6(3) 4_566 . . . ?
S3 Mn2 N1 C1 90.3(3) . . . . ?
S4 Mn2 N1 C1 67.8(16) . . . . ?
S1 Mn2 N1 C1 4.1(3) . . . . ?
S1 Mn2 N1 C1 4.1(3) 1 . . . ?
N3 Mn2 N1 C2 108.6(4) 3_655 . . . ?
S5 Mn2 N1 C2 19.7(4) 4_566 . . . ?
S3 Mn2 N1 C2 -77.4(4) . . . . ?
S4 Mn2 N1 C2 -99.9(15) . . . . ?
S1 Mn2 N1 C2 -163.6(4) . . . . ?
S1 Mn2 N1 C2 -163.6(4) 1 . . . ?
C2 N1 C1 N2 0.2(5) . . . . ?
Mn2 N1 C1 N2 -169.9(3) . . . . ?
C3 N2 C1 N1 -0.4(5) . . . . ?
C4 N2 C1 N1 171.9(4) . . . . ?
C4B N2 C1 N1 -174.6(15) . . . . ?
C1 N1 C2 C3 0.1(5) . . . . ?
Mn2 N1 C2 C3 169.8(3) . . . . ?
N1 C2 C3 N2 -0.4(6) . . . . ?
C1 N2 C3 C2 0.5(5) . . . . ?
C4 N2 C3 C2 -171.0(5) . . . . ?
C4B N2 C3 C2 176.5(11) . . . . ?
C1 N2 C4 C5 119.1(6) . . . . ?
C3 N2 C4 C5 -70.5(8) . . . . ?
C4B N2 C4 C5 -37(2) . . . . ?
N2 C4 C5 C6 -174.0(5) . . . . ?
C6B N3 C6 C5 -79.9(19) . . . . ?
Mn2 N3 C6 C5 -175.4(4) 3_645 . . . ?
C4 C5 C6 N3 -164.1(6) . . . . ?
C1 N2 C4B C5B 44(3) . . . . ?
C3 N2 C4B C5B -130.4(16) . . . . ?
C4 N2 C4B C5B 77(3) . . . . ?
N2 C4B C5B C6B -175.8(16) . . . . ?
C6 N3 C6B C5B 74(3) . . . . ?
Mn2 N3 C6B C5B 171(2) 3_645 . . . ?
C4B C5B C6B N3 -58(3) . . . . ?
N3 C6 C5 C4 -164.1(6) . . . . ?
N3 C6B C6B C4B 0.0(10) . . . . ?
N2 C4 C5 C6 -174.0(5) . . . . ?
N2 C4B C5B C6B -175.8(16) . . . . ?

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
N3 H3C S3 0.90 2.61 3.475(4) 161.3 6_556
C1 H1A S1 0.93 2.71 3.362(4) 127.6 1
C5 H5A S4 0.97 2.84 3.743(6) 154.5 7_575

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.153
_database_code_depnum_ccdc_archive 'CCDC 1008733'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_323K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_sum            'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_weight         638.86

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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   12.5694(5)
_cell_length_b                   12.3552(5)
_cell_length_c                   20.8407(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3236.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    323(2)
_cell_measurement_reflns_used    5326
_cell_measurement_theta_min      3.0270
_cell_measurement_theta_max      29.2580

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2189
_exptl_absorpt_correction_T_max  0.6114
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      323(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10944
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         26.73
_reflns_number_total             3423
_reflns_number_gt                2871
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'

_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 > 2sigma(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)+(0.0333P)²+1.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3423
_refine_ls_number_parameters     173
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_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
Sb1 Sb 0.48681(2) 0.718741(19) 0.576716(13) 0.02356(9) Uani 1 1 d . . .
Sb2 Sb 0.78988(2) 0.70900(2) 0.587526(13) 0.02663(9) Uani 1 1 d . . .
Mn1 Mn 0.64872(4) 0.49203(4) 0.50732(3) 0.02412(15) Uani 1 1 d . . .
Mn2 Mn 0.68869(5) 0.77828(5) 0.43189(3) 0.02673(15) Uani 1 1 d . . .
S1 S 0.50992(7) 0.64913(8) 0.46909(5) 0.0247(2) Uani 1 1 d . . .
S2 S 0.63186(7) 0.59521(8) 0.61905(5) 0.0271(2) Uani 1 1 d . . .
S3 S 0.80603(7) 0.62683(7) 0.48299(5) 0.0257(2) Uani 1 1 d . . .
S4 S 0.69909(7) 0.86621(7) 0.55071(5) 0.0260(2) Uani 1 1 d . . .
S5 S 0.34326(7) 0.59604(8) 0.60246(5) 0.0241(2) Uani 1 1 d . . .
N1 N 0.6816(3) 0.6953(3) 0.33726(16) 0.0329(8) Uani 1 1 d . A .
N2 N 0.6347(3) 0.5768(3) 0.26432(18) 0.0436(10) Uani 1 1 d D . .
N3 N 0.4261(3) 0.4082(3) 0.0952(2) 0.0447(10) Uani 1 1 d D . .
H3B H 0.4866 0.3985 0.0729 0.054 Uiso 0.759(10) 1 calc PR A 1
H3C H 0.3986 0.4725 0.0836 0.054 Uiso 0.759(10) 1 calc PR A 1
H3D H 0.4925 0.3821 0.0909 0.054 Uiso 0.241(10) 1 calc PR A 2
H3E H 0.4188 0.4634 0.0674 0.054 Uiso 0.241(10) 1 calc PR A 2
C1 C 0.6099(3) 0.6249(3) 0.3189(2) 0.0365(10) Uani 1 1 d U A .
H1A H 0.5480 0.6104 0.3419 0.044 Uiso 1 1 calc R . .
C2 C 0.7574(4) 0.6918(4) 0.2904(2) 0.0496(12) Uani 1 1 d U . .
H2A H 0.8189 0.7335 0.2896 0.059 Uiso 1 1 calc R A .
C3 C 0.7296(4) 0.6187(4) 0.2453(2) 0.0561(14) Uani 1 1 d U A .
H3A H 0.7677 0.6006 0.2086 0.067 Uiso 1 1 calc R . .
C4 C 0.5724(7) 0.4849(5) 0.2393(3) 0.050(2) Uani 0.759(10) 1 d PDU A 1
H4A H 0.6185 0.4224 0.2352 0.060 Uiso 0.759(10) 1 calc PR A 1
H4B H 0.5167 0.4671 0.2698 0.060 Uiso 0.759(10) 1 calc PR A 1
C5 C 0.5241(5) 0.5082(5) 0.1771(3) 0.0462(19) Uani 0.759(10) 1 d PDU A 1
H5A H 0.5786 0.5160 0.1445 0.055 Uiso 0.759(10) 1 calc PR A 1
H5B H 0.4832 0.5747 0.1790 0.055 Uiso 0.759(10) 1 calc PR A 1
C6 C 0.4510(6) 0.4117(5) 0.1612(3) 0.053(2) Uani 0.759(10) 1 d PDU A 1
H6A H 0.4861 0.3449 0.1735 0.063 Uiso 0.759(10) 1 calc PR A 1
H6B H 0.3858 0.4176 0.1859 0.063 Uiso 0.759(10) 1 calc PR A 1
C4B C 0.5868(18) 0.4993(17) 0.2189(12) 0.050(2) Uani 0.24 1 d PD A 2
H4C H 0.6270 0.4998 0.1792 0.060 Uiso 0.241(10) 1 calc PR A 2
H4D H 0.5907 0.4269 0.2368 0.060 Uiso 0.241(10) 1 calc PR A 2
C5B C 0.4755(16) 0.5261(16) 0.2054(10) 0.0462(19) Uani 0.24 1 d PD A 2
H5C H 0.4734 0.5985 0.1874 0.055 Uiso 0.241(10) 1 calc PR A 2
H5D H 0.4375 0.5283 0.2459 0.055 Uiso 0.241(10) 1 calc PR A 2
C6B C 0.4140(18) 0.4495(17) 0.1594(6) 0.053(2) Uani 0.24 1 d PD A 2
H6C H 0.4063 0.3842 0.1847 0.063 Uiso 0.241(10) 1 calc PR A 2
H6D H 0.3435 0.4814 0.1584 0.063 Uiso 0.241(10) 1 calc PR A 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
Sb1 S5 2.4169(10) . ?
Sb1 S1 2.4198(10) 1 ?
Sb1 S1 2.4198(10) . ?
Sb1 S2 2.5361(10) . ?
Sb2 S4 2.3798(10) . ?
Sb2 S3 2.4122(10) . ?
Sb2 S2 2.5206(10) . ?
Mn1 S5 2.5354(11) 5_666 ?
Mn1 S4 2.6256(11) 8_755 ?
Mn1 S3 2.6344(11) . ?
Mn1 S2 2.6631(12) . ?
Mn1 S1 2.6944(11) 5_666 ?
Mn1 S1 2.7287(11) . ?
Mn1 S1 2.7287(11) 1 ?
Mn2 N1 2.225(3) . ?
Mn2 N3 2.230(4) 3_655 ?
Mn2 S5 2.5881(11) 4_566 ?
Mn2 S3 2.6098(11) . ?
Mn2 S4 2.7074(12) . ?
Mn2 S1 2.8629(11) . ?
Mn2 S1 2.8629(11) 1 ?
S1 S1 0.000(3) 1 ?
S1 Mn1 2.6944(11) 5_666 ?
S4 Mn1 2.6256(11) 8_765 ?
S5 Mn1 2.5354(11) 5_666 ?
S5 Mn2 2.5881(11) 4_466 ?
N1 C1 1.309(5) . ?
N1 C2 1.365(6) . ?
N2 C1 1.321(5) . ?
N2 C3 1.359(6) . ?
N2 C4 1.474(6) . ?
N2 C4B 1.474(10) . ?
N3 C6 1.412(6) . ?
N3 C6B 1.439(10) . ?
N3 Mn2 2.230(3) 3_645 ?
N3 H3B 0.9000 . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
N3 H3E 0.9000 . ?
C1 H1A 0.9300 . ?
C2 C3 1.350(6) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.461(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.541(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4B C5B 1.466(11) . ?
C4B H4C 0.9700 . ?
C4B H4D 0.9700 . ?
C5B C6B 1.553(11) . ?
C5B H5C 0.9700 . ?
C5B H5D 0.9700 . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?

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
S5 Sb1 S1 94.15(3) . 1 ?
S5 Sb1 S1 94.15(3) . . ?
S1 Sb1 S1 0.00(5) 1 . ?
S5 Sb1 S2 94.70(3) . . ?
S1 Sb1 S2 91.28(3) 1 . ?
S1 Sb1 S2 91.28(3) . . ?
S4 Sb2 S3 95.32(3) . . ?
S4 Sb2 S2 99.29(3) . . ?
S3 Sb2 S2 93.84(3) . . ?
S5 Mn1 S4 91.59(3) 5_666 8_755 ?
S5 Mn1 S3 93.89(3) 5_666 . ?
S4 Mn1 S3 83.90(3) 8_755 . ?
S5 Mn1 S2 176.02(4) 5_666 . ?
S4 Mn1 S2 92.30(3) 8_755 . ?
S3 Mn1 S2 85.72(3) . . ?
S5 Mn1 S1 85.20(3) 5_666 5_666 ?
S4 Mn1 S1 95.34(3) 8_755 5_666 ?
S3 Mn1 S1 178.80(4) . 5_666 ?
S2 Mn1 S1 95.24(3) . 5_666 ?
S5 Mn1 S1 93.86(3) 5_666 . ?
S4 Mn1 S1 170.94(4) 8_755 . ?
S3 Mn1 S1 88.51(3) . . ?
S2 Mn1 S1 82.18(3) . . ?
S1 Mn1 S1 92.32(3) 5_666 . ?
S5 Mn1 S1 93.86(3) 5_666 1 ?
S4 Mn1 S1 170.94(4) 8_755 1 ?
S3 Mn1 S1 88.51(3) . 1 ?
S2 Mn1 S1 82.18(3) . 1 ?
S1 Mn1 S1 92.32(3) 5_666 1 ?
S1 Mn1 S1 0.00(5) . 1 ?
N1 Mn2 N3 94.66(14) . 3_655 ?
N1 Mn2 S5 93.52(10) . 4_566 ?
N3 Mn2 S5 89.07(10) 3_655 4_566 ?
N1 Mn2 S3 93.09(9) . . ?
N3 Mn2 S3 169.96(11) 3_655 . ?
S5 Mn2 S3 96.82(4) 4_566 . ?
N1 Mn2 S4 176.19(9) . . ?
N3 Mn2 S4 88.52(11) 3_655 . ?
S5 Mn2 S4 88.62(3) 4_566 . ?
S3 Mn2 S4 83.52(3) . . ?
N1 Mn2 S1 87.24(9) . . ?
N3 Mn2 S1 87.82(10) 3_655 . ?
S5 Mn2 S1 176.85(4) 4_566 . ?
S3 Mn2 S1 86.18(3) . . ?
S4 Mn2 S1 90.79(3) . . ?
N1 Mn2 S1 87.24(9) . 1 ?
N3 Mn2 S1 87.82(10) 3_655 1 ?
S5 Mn2 S1 176.85(4) 4_566 1 ?
S3 Mn2 S1 86.18(3) . 1 ?
S4 Mn2 S1 90.79(3) . 1 ?
S1 Mn2 S1 0.00(4) . 1 ?
S1 S1 Sb1 0(10) 1 . ?
S1 S1 Mn1 0(10) 1 5_666 ?
Sb1 S1 Mn1 88.40(3) . 5_666 ?
S1 S1 Mn1 0(10) 1 . ?
Sb1 S1 Mn1 93.38(3) . . ?
Mn1 S1 Mn1 87.68(3) 5_666 . ?
S1 S1 Mn2 0(5) 1 . ?
Sb1 S1 Mn2 98.46(3) . . ?
Mn1 S1 Mn2 172.33(4) 5_666 . ?
Mn1 S1 Mn2 88.49(3) . . ?
Sb2 S2 Sb1 98.06(3) . . ?
Sb2 S2 Mn1 88.65(3) . . ?
Sb1 S2 Mn1 92.36(3) . . ?
Sb2 S3 Mn2 91.10(3) . . ?
Sb2 S3 Mn1 91.67(3) . . ?
Mn2 S3 Mn1 96.18(4) . . ?
Sb2 S4 Mn1 104.18(4) . 8_765 ?
Sb2 S4 Mn2 89.46(3) . . ?
Mn1 S4 Mn2 87.58(3) 8_765 . ?
Sb1 S5 Mn1 92.25(3) . 5_666 ?
Sb1 S5 Mn2 97.05(4) . 4_466 ?
Mn1 S5 Mn2 92.17(4) 5_666 4_466 ?
C1 N1 C2 104.5(4) . . ?
C1 N1 Mn2 126.3(3) . . ?
C2 N1 Mn2 128.4(3) . . ?
C1 N2 C3 106.7(4) . . ?
C1 N2 C4 121.7(5) . . ?
C3 N2 C4 131.0(5) . . ?
C1 N2 C4B 138.5(11) . . ?
C3 N2 C4B 114.7(12) . . ?
C4 N2 C4B 19.3(13) . . ?
C6 N3 C6B 26.8(9) . . ?
C6 N3 Mn2 114.4(3) . 3_645 ?
C6B N3 Mn2 115.0(9) . 3_645 ?
C6 N3 H3B 108.7 . . ?
C6B N3 H3B 128.1 . . ?
Mn2 N3 H3B 108.7 3_645 . ?
C6 N3 H3C 108.7 . . ?
C6B N3 H3C 84.0 . . ?
Mn2 N3 H3C 108.7 3_645 . ?
H3B N3 H3C 107.6 . . ?
C6 N3 H3D 84.4 . . ?
C6B N3 H3D 108.5 . . ?
Mn2 N3 H3D 108.5 3_645 . ?
H3B N3 H3D 27.8 . . ?
H3C N3 H3D 130.2 . . ?
C6 N3 H3E 128.8 . . ?
C6B N3 H3E 108.5 . . ?
Mn2 N3 H3E 108.5 3_645 . ?
H3B N3 H3E 81.6 . . ?
H3C N3 H3E 28.1 . . ?
H3D N3 H3E 107.5 . . ?
N1 C1 N2 112.8(4) . . ?
N1 C1 H1A 123.6 . . ?
N2 C1 H1A 123.6 . . ?
C3 C2 N1 109.8(4) . . ?
C3 C2 H2A 125.1 . . ?
N1 C2 H2A 125.1 . . ?
C2 C3 N2 106.2(4) . . ?
C2 C3 H3A 126.9 . . ?
N2 C3 H3A 126.9 . . ?
C5 C4 N2 112.5(5) . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N2 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 106.6(5) . . ?
C4 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
N3 C6 C5 111.4(5) . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C5B C4B N2 111.5(13) . . ?
C5B C4B H4C 109.3 . . ?
N2 C4B H4C 109.3 . . ?
C5B C4B H4D 109.3 . . ?
N2 C4B H4D 109.3 . . ?
H4C C4B H4D 108.0 . . ?
C4B C5B C6B 117.1(16) . . ?
C4B C5B H5C 108.0 . . ?
C6B C5B H5C 108.0 . . ?
C4B C5B H5D 108.0 . . ?
C6B C5B H5D 108.0 . . ?
H5C C5B H5D 107.3 . . ?
N3 C6B C5B 137.5(18) . . ?
N3 C6B H6C 102.7 . . ?
C5B C6B H6C 102.7 . . ?
N3 C6B H6D 102.7 . . ?
C5B C6B H6D 102.7 . . ?
H6C C6B H6D 105.0 . . ?

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
S5 Sb1 S1 S1 0.00(15) . . . 1 ?
S2 Sb1 S1 S1 0.00(15) . . . 1 ?
S5 Sb1 S1 Mn1 -0.24(3) . . . 5_666 ?
S1 Sb1 S1 Mn1 0.0(19) 1 . . 5_666 ?
S2 Sb1 S1 Mn1 94.57(3) . . . 5_666 ?
S5 Sb1 S1 Mn1 -87.82(3) . . . . ?
S1 Sb1 S1 Mn1 0(13) 1 . . . ?
S2 Sb1 S1 Mn1 6.99(3) . . . . ?
S5 Sb1 S1 Mn2 -176.80(3) . . . . ?
S1 Sb1 S1 Mn2 0(22) 1 . . . ?
S2 Sb1 S1 Mn2 -81.99(3) . . . . ?
S5 Mn1 S1 S1 0.00(7) 5_666 . . 1 ?
S4 Mn1 S1 S1 0.00(17) 8_755 . . 1 ?
S3 Mn1 S1 S1 0.00(7) . . . 1 ?
S2 Mn1 S1 S1 0.00(7) . . . 1 ?
S1 Mn1 S1 S1 0.00(7) 5_666 . . 1 ?
S5 Mn1 S1 Sb1 173.60(3) 5_666 . . . ?
S4 Mn1 S1 Sb1 -59.6(2) 8_755 . . . ?
S3 Mn1 S1 Sb1 -92.60(3) . . . . ?
S2 Mn1 S1 Sb1 -6.72(3) . . . . ?
S1 Mn1 S1 Sb1 88.26(3) 5_666 . . . ?
S1 Mn1 S1 Sb1 0(25) 1 . . . ?
S5 Mn1 S1 Mn1 85.34(3) 5_666 . . 5_666 ?
S4 Mn1 S1 Mn1 -147.8(2) 8_755 . . 5_666 ?
S3 Mn1 S1 Mn1 179.14(4) . . . 5_666 ?
S2 Mn1 S1 Mn1 -94.98(3) . . . 5_666 ?
S1 Mn1 S1 Mn1 0.0 5_666 . . 5_666 ?
S1 Mn1 S1 Mn1 0.0(17) 1 . . 5_666 ?
S5 Mn1 S1 Mn2 -88.01(3) 5_666 . . . ?
S4 Mn1 S1 Mn2 38.8(2) 8_755 . . . ?
S3 Mn1 S1 Mn2 5.79(3) . . . . ?
S2 Mn1 S1 Mn2 91.67(3) . . . . ?
S1 Mn1 S1 Mn2 -173.35(4) 5_666 . . . ?
S1 Mn1 S1 Mn2 0(44) 1 . . . ?
N1 Mn2 S1 S1 0.00(5) . . . 1 ?
N3 Mn2 S1 S1 0.00(5) 3_655 . . 1 ?
S5 Mn2 S1 S1 0.0(4) 4_566 . . 1 ?
S3 Mn2 S1 S1 0.00(5) . . . 1 ?
S4 Mn2 S1 S1 0.00(5) . . . 1 ?
N1 Mn2 S1 Sb1 -179.37(9) . . . . ?
N3 Mn2 S1 Sb1 -84.60(11) 3_655 . . . ?
S5 Mn2 S1 Sb1 -75.4(7) 4_566 . . . ?
S3 Mn2 S1 Sb1 87.34(4) . . . . ?
S4 Mn2 S1 Sb1 3.89(4) . . . . ?
S1 Mn2 S1 Sb1 0(42) 1 . . . ?
N1 Mn2 S1 Mn1 27.4(3) . . . 5_666 ?
N3 Mn2 S1 Mn1 122.1(3) 3_655 . . 5_666 ?
S5 Mn2 S1 Mn1 131.4(6) 4_566 . . 5_666 ?
S3 Mn2 S1 Mn1 -65.9(3) . . . 5_666 ?
S4 Mn2 S1 Mn1 -149.4(3) . . . 5_666 ?
S1 Mn2 S1 Mn1 0(20) 1 . . 5_666 ?
N1 Mn2 S1 Mn1 87.43(9) . . . . ?
N3 Mn2 S1 Mn1 -177.80(11) 3_655 . . . ?
S5 Mn2 S1 Mn1 -168.6(7) 4_566 . . . ?
S3 Mn2 S1 Mn1 -5.85(3) . . . . ?
S4 Mn2 S1 Mn1 -89.30(3) . . . . ?
S1 Mn2 S1 Mn1 0(39) 1 . . . ?
S4 Sb2 S2 Sb1 6.60(4) . . . . ?
S3 Sb2 S2 Sb1 -89.43(4) . . . . ?
S4 Sb2 S2 Mn1 98.79(3) . . . . ?
S3 Sb2 S2 Mn1 2.76(3) . . . . ?
S5 Sb1 S2 Sb2 176.08(3) . . . . ?
S1 Sb1 S2 Sb2 81.81(4) 1 . . . ?
S1 Sb1 S2 Sb2 81.81(4) . . . . ?
S5 Sb1 S2 Mn1 87.12(3) . . . . ?
S1 Sb1 S2 Mn1 -7.16(3) 1 . . . ?
S1 Sb1 S2 Mn1 -7.16(3) . . . . ?
S5 Mn1 S2 Sb2 -87.1(5) 5_666 . . . ?
S4 Mn1 S2 Sb2 81.18(3) 8_755 . . . ?
S3 Mn1 S2 Sb2 -2.52(3) . . . . ?
S1 Mn1 S2 Sb2 176.76(3) 5_666 . . . ?
S1 Mn1 S2 Sb2 -91.61(3) . . . . ?
S1 Mn1 S2 Sb2 -91.61(3) 1 . . . ?
S5 Mn1 S2 Sb1 10.9(5) 5_666 . . . ?
S4 Mn1 S2 Sb1 179.19(3) 8_755 . . . ?
S3 Mn1 S2 Sb1 95.48(3) . . . . ?
S1 Mn1 S2 Sb1 -85.23(3) 5_666 . . . ?
S1 Mn1 S2 Sb1 6.40(3) . . . . ?
S1 Mn1 S2 Sb1 6.40(3) 1 . . . ?
S4 Sb2 S3 Mn2 -6.29(3) . . . . ?
S2 Sb2 S3 Mn2 93.43(3) . . . . ?
S4 Sb2 S3 Mn1 -102.50(3) . . . . ?
S2 Sb2 S3 Mn1 -2.79(3) . . . . ?
N1 Mn2 S3 Sb2 -172.72(9) . . . . ?
N3 Mn2 S3 Sb2 -32.2(6) 3_655 . . . ?
S5 Mn2 S3 Sb2 93.36(3) 4_566 . . . ?
S4 Mn2 S3 Sb2 5.53(3) . . . . ?
S1 Mn2 S3 Sb2 -85.70(3) . . . . ?
S1 Mn2 S3 Sb2 -85.70(3) 1 . . . ?
N1 Mn2 S3 Mn1 -80.92(10) . . . . ?
N3 Mn2 S3 Mn1 59.6(6) 3_655 . . . ?
S5 Mn2 S3 Mn1 -174.85(4) 4_566 . . . ?
S4 Mn2 S3 Mn1 97.33(4) . . . . ?
S1 Mn2 S3 Mn1 6.09(4) . . . . ?
S1 Mn2 S3 Mn1 6.09(4) 1 . . . ?
S5 Mn1 S3 Sb2 178.67(3) 5_666 . . . ?
S4 Mn1 S3 Sb2 -90.14(3) 8_755 . . . ?
S2 Mn1 S3 Sb2 2.64(3) . . . . ?
S1 Mn1 S3 Sb2 -141.1(19) 5_666 . . . ?
S1 Mn1 S3 Sb2 84.90(3) . . . . ?
S1 Mn1 S3 Sb2 84.90(3) 1 . . . ?
S5 Mn1 S3 Mn2 87.38(4) 5_666 . . . ?
S4 Mn1 S3 Mn2 178.57(4) 8_755 . . . ?
S2 Mn1 S3 Mn2 -88.65(4) . . . . ?
S1 Mn1 S3 Mn2 127.7(19) 5_666 . . . ?
S1 Mn1 S3 Mn2 -6.38(4) . . . . ?
S1 Mn1 S3 Mn2 -6.38(4) 1 . . . ?
S3 Sb2 S4 Mn1 -81.31(4) . . . 8_765 ?
S2 Sb2 S4 Mn1 -176.09(4) . . . 8_765 ?
S3 Sb2 S4 Mn2 6.06(3) . . . . ?
S2 Sb2 S4 Mn2 -88.72(3) . . . . ?
N1 Mn2 S4 Sb2 21.6(15) . . . . ?
N3 Mn2 S4 Sb2 168.26(10) 3_655 . . . ?
S5 Mn2 S4 Sb2 -102.63(3) 4_566 . . . ?
S3 Mn2 S4 Sb2 -5.61(3) . . . . ?
S1 Mn2 S4 Sb2 80.46(3) . . . . ?
S1 Mn2 S4 Sb2 80.46(3) 1 . . . ?
N1 Mn2 S4 Mn1 125.9(15) . . . 8_765 ?
N3 Mn2 S4 Mn1 -87.52(10) 3_655 . . 8_765 ?
S5 Mn2 S4 Mn1 1.58(3) 4_566 . . 8_765 ?
S3 Mn2 S4 Mn1 98.61(3) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.33(3) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.33(3) 1 . . 8_765 ?
S1 Sb1 S5 Mn1 0.25(4) 1 . . 5_666 ?
S1 Sb1 S5 Mn1 0.25(4) . . . 5_666 ?
S2 Sb1 S5 Mn1 -91.37(3) . . . 5_666 ?
S1 Sb1 S5 Mn2 -92.21(4) 1 . . 4_466 ?
S1 Sb1 S5 Mn2 -92.21(4) . . . 4_466 ?
S2 Sb1 S5 Mn2 176.17(3) . . . 4_466 ?
N3 Mn2 N1 C1 -83.6(3) 3_655 . . . ?
S5 Mn2 N1 C1 -172.9(3) 4_566 . . . ?
S3 Mn2 N1 C1 90.0(3) . . . . ?
S4 Mn2 N1 C1 62.9(16) . . . . ?
S1 Mn2 N1 C1 4.0(3) . . . . ?
S1 Mn2 N1 C1 4.0(3) 1 . . . ?
N3 Mn2 N1 C2 108.1(4) 3_655 . . . ?
S5 Mn2 N1 C2 18.7(4) 4_566 . . . ?
S3 Mn2 N1 C2 -78.3(4) . . . . ?
S4 Mn2 N1 C2 -105.4(15) . . . . ?
S1 Mn2 N1 C2 -164.3(4) . . . . ?
S1 Mn2 N1 C2 -164.3(4) 1 . . . ?
C2 N1 C1 N2 0.4(5) . . . . ?
Mn2 N1 C1 N2 -170.2(3) . . . . ?
C3 N2 C1 N1 -0.1(5) . . . . ?
C4 N2 C1 N1 171.9(4) . . . . ?
C4B N2 C1 N1 -175.4(16) . . . . ?
C1 N1 C2 C3 -0.5(5) . . . . ?
Mn2 N1 C2 C3 169.8(3) . . . . ?
N1 C2 C3 N2 0.4(6) . . . . ?
C1 N2 C3 C2 -0.2(6) . . . . ?
C4 N2 C3 C2 -171.2(5) . . . . ?
C4B N2 C3 C2 176.3(12) . . . . ?
C1 N2 C4 C5 118.7(7) . . . . ?
C3 N2 C4 C5 -71.5(9) . . . . ?
C4B N2 C4 C5 -35(3) . . . . ?
N2 C4 C5 C6 -173.1(6) . . . . ?
C6B N3 C6 C5 -78(2) . . . . ?
Mn2 N3 C6 C5 -175.9(4) 3_645 . . . ?
C4 C5 C6 N3 -161.8(7) . . . . ?
C1 N2 C4B C5B 45(3) . . . . ?
C3 N2 C4B C5B -129.9(19) . . . . ?
C4 N2 C4B C5B 80(3) . . . . ?
N2 C4B C5B C6B -178.6(17) . . . . ?
C6 N3 C6B C5B 76(3) . . . . ?
Mn2 N3 C6B C5B 171(2) 3_645 . . . ?
C4B C5B C6B N3 -56(4) . . . . ?
N3 C6 C5 C4 -161.8(7) . . . . ?
N3 C6B C6B C4B 0.0(10) . . . . ?
N2 C4 C5 C6 -173.1(6) . . . . ?
N2 C4B C5B C6B -178.6(17) . . . . ?

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
N3 H3C S3 0.90 2.63 3.497(4) 162.2 6_556
C1 H1A S1 0.93 2.74 3.386(5) 127.7 1
C5 H5A S4 0.97 2.87 3.766(7) 154.3 7_575

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.172
_database_code_depnum_ccdc_archive 'CCDC 1008734'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_373K


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_sum            'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_weight         638.86

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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   12.5883(5)
_cell_length_b                   12.3520(5)
_cell_length_c                   20.8164(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3236.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    4025
_cell_measurement_theta_min      3.7610
_cell_measurement_theta_max      28.8420

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2189
_exptl_absorpt_correction_T_max  0.6115
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10487
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3532
_reflns_number_gt                2885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'

_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 > 2sigma(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)+(0.0333P)²+3.3000P] 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         3532
_refine_ls_number_parameters     173
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_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
Sb1 Sb 0.48709(2) 0.71857(2) 0.576621(14) 0.02658(10) Uani 1 1 d . . .
Sb2 Sb 0.78968(2) 0.70897(2) 0.586956(14) 0.02974(10) Uani 1 1 d . . .
Mn1 Mn 0.64863(4) 0.49198(5) 0.50701(3) 0.02730(16) Uani 1 1 d . . .
Mn2 Mn 0.68907(5) 0.77851(5) 0.43133(3) 0.03011(16) Uani 1 1 d . . .
S1 S 0.50955(8) 0.64911(9) 0.46882(5) 0.0276(2) Uani 1 1 d . . .
S2 S 0.63196(8) 0.59527(9) 0.61890(6) 0.0303(3) Uani 1 1 d . . .
S3 S 0.80548(8) 0.62679(8) 0.48242(6) 0.0290(2) Uani 1 1 d . . .
S4 S 0.69900(8) 0.86616(8) 0.55029(5) 0.0288(2) Uani 1 1 d . . .
S5 S 0.34399(8) 0.59634(9) 0.60271(5) 0.0274(2) Uani 1 1 d . . .
N1 N 0.6820(3) 0.6957(3) 0.33706(19) 0.0373(9) Uani 1 1 d . A .
N2 N 0.6350(4) 0.5775(4) 0.2637(2) 0.0499(12) Uani 1 1 d D . .
N3 N 0.4256(3) 0.4082(3) 0.0962(2) 0.0480(11) Uani 1 1 d D . .
H3B H 0.4860 0.3986 0.0738 0.058 Uiso 0.709(10) 1 calc PR A 1
H3C H 0.3982 0.4726 0.0846 0.058 Uiso 0.709(10) 1 calc PR A 1
H3D H 0.4919 0.3817 0.0926 0.058 Uiso 0.291(10) 1 calc PR A 2
H3E H 0.4193 0.4632 0.0680 0.058 Uiso 0.291(10) 1 calc PR A 2
C1 C 0.6103(4) 0.6255(4) 0.3188(2) 0.0420(12) Uani 1 1 d . A .
H1A H 0.5487 0.6107 0.3419 0.050 Uiso 1 1 calc R . .
C2 C 0.7568(4) 0.6929(5) 0.2896(3) 0.0553(15) Uani 1 1 d . . .
H2A H 0.8180 0.7349 0.2886 0.066 Uiso 1 1 calc R A .
C3 C 0.7286(5) 0.6196(5) 0.2440(3) 0.0636(17) Uani 1 1 d . A .
H3A H 0.7660 0.6021 0.2069 0.076 Uiso 1 1 calc R . .
C4 C 0.5716(8) 0.4850(6) 0.2394(4) 0.053(3) Uani 0.709(10) 1 d PD A 1
H4A H 0.6170 0.4221 0.2348 0.064 Uiso 0.709(10) 1 calc PR A 1
H4B H 0.5163 0.4675 0.2702 0.064 Uiso 0.709(10) 1 calc PR A 1
C5 C 0.5226(6) 0.5108(7) 0.1767(4) 0.053(2) Uani 0.709(10) 1 d PD A 1
H5A H 0.5764 0.5194 0.1437 0.063 Uiso 0.709(10) 1 calc PR A 1
H5B H 0.4810 0.5767 0.1793 0.063 Uiso 0.709(10) 1 calc PR A 1
C6 C 0.4508(7) 0.4119(6) 0.1624(4) 0.059(3) Uani 0.709(10) 1 d PD A 1
H6A H 0.4872 0.3458 0.1747 0.071 Uiso 0.709(10) 1 calc PR A 1
H6B H 0.3860 0.4170 0.1874 0.071 Uiso 0.709(10) 1 calc PR A 1
C4B C 0.5897(16) 0.4978(15) 0.2179(10) 0.053(3) Uani 0.29 1 d PD A 2
H4C H 0.6297 0.4990 0.1781 0.064 Uiso 0.291(10) 1 calc PR A 2
H4D H 0.5942 0.4256 0.2360 0.064 Uiso 0.291(10) 1 calc PR A 2
C5B C 0.4777(15) 0.5258(17) 0.2053(9) 0.053(2) Uani 0.29 1 d PD A 2
H5C H 0.4761 0.5981 0.1872 0.063 Uiso 0.291(10) 1 calc PR A 2
H5D H 0.4412 0.5289 0.2463 0.063 Uiso 0.291(10) 1 calc PR A 2
C6B C 0.4121(16) 0.4504(17) 0.1600(6) 0.059(3) Uani 0.29 1 d PD A 2
H6C H 0.4013 0.3859 0.1858 0.071 Uiso 0.291(10) 1 calc PR A 2
H6D H 0.3432 0.4854 0.1581 0.071 Uiso 0.291(10) 1 calc PR A 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
Sb1 S5 2.4123(11) . ?
Sb1 S1 2.4191(11) 1 ?
Sb1 S1 2.4191(11) . ?
Sb1 S2 2.5338(11) . ?
Sb2 S4 2.3782(11) . ?
Sb2 S3 2.4093(12) . ?
Sb2 S2 2.5212(11) . ?
Mn1 S5 2.5329(13) 5_666 ?
Mn1 S4 2.6279(12) 8_755 ?
Mn1 S3 2.6332(12) . ?
Mn1 S2 2.6640(14) . ?
Mn1 S1 2.6936(12) 5_666 ?
Mn1 S1 2.7320(12) . ?
Mn1 S1 2.7320(12) 1 ?
Mn2 N1 2.215(4) . ?
Mn2 N3 2.231(4) 3_655 ?
Mn2 S5 2.5875(12) 4_566 ?
Mn2 S3 2.6058(13) . ?
Mn2 S4 2.7055(13) . ?
Mn2 S1 2.8758(12) . ?
Mn2 S1 2.8758(12) 1 ?
S1 S1 0.000(4) 1 ?
S1 Mn1 2.6936(12) 5_666 ?
S4 Mn1 2.6279(12) 8_765 ?
S5 Mn1 2.5329(13) 5_666 ?
S5 Mn2 2.5875(12) 4_466 ?
N1 C1 1.308(6) . ?
N1 C2 1.366(6) . ?
N2 C1 1.328(6) . ?
N2 C3 1.352(7) . ?
N2 C4 1.483(7) . ?
N2 C4B 1.483(10) . ?
N3 C6 1.415(8) . ?
N3 C6B 1.437(11) . ?
N3 Mn2 2.231(4) 3_645 ?
N3 H3B 0.9000 . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
N3 H3E 0.9000 . ?
C1 H1A 0.9300 . ?
C2 C3 1.358(7) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.477(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.549(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4B C5B 1.476(12) . ?
C4B H4C 0.9700 . ?
C4B H4D 0.9700 . ?
C5B C6B 1.561(11) . ?
C5B H5C 0.9700 . ?
C5B H5D 0.9700 . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?

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
S5 Sb1 S1 94.25(4) . 1 ?
S5 Sb1 S1 94.25(4) . . ?
S1 Sb1 S1 0.00(5) 1 . ?
S5 Sb1 S2 94.76(4) . . ?
S1 Sb1 S2 91.43(4) 1 . ?
S1 Sb1 S2 91.43(4) . . ?
S4 Sb2 S3 95.38(4) . . ?
S4 Sb2 S2 99.29(4) . . ?
S3 Sb2 S2 93.93(4) . . ?
S5 Mn1 S4 91.58(4) 5_666 8_755 ?
S5 Mn1 S3 93.99(4) 5_666 . ?
S4 Mn1 S3 83.88(4) 8_755 . ?
S5 Mn1 S2 176.01(4) 5_666 . ?
S4 Mn1 S2 92.35(4) 8_755 . ?
S3 Mn1 S2 85.76(4) . . ?
S5 Mn1 S1 85.23(4) 5_666 5_666 ?
S4 Mn1 S1 95.33(4) 8_755 5_666 ?
S3 Mn1 S1 178.88(4) . 5_666 ?
S2 Mn1 S1 95.07(4) . 5_666 ?
S5 Mn1 S1 93.85(4) 5_666 . ?
S4 Mn1 S1 170.97(4) 8_755 . ?
S3 Mn1 S1 88.55(4) . . ?
S2 Mn1 S1 82.17(4) . . ?
S1 Mn1 S1 92.31(4) 5_666 . ?
S5 Mn1 S1 93.85(4) 5_666 1 ?
S4 Mn1 S1 170.97(4) 8_755 1 ?
S3 Mn1 S1 88.55(4) . 1 ?
S2 Mn1 S1 82.17(4) . 1 ?
S1 Mn1 S1 92.31(4) 5_666 1 ?
S1 Mn1 S1 0.00(5) . 1 ?
N1 Mn2 N3 94.48(16) . 3_655 ?
N1 Mn2 S5 93.65(11) . 4_566 ?
N3 Mn2 S5 89.32(11) 3_655 4_566 ?
N1 Mn2 S3 92.99(10) . . ?
N3 Mn2 S3 170.05(13) 3_655 . ?
S5 Mn2 S3 96.75(4) 4_566 . ?
N1 Mn2 S4 176.08(11) . . ?
N3 Mn2 S4 88.71(12) 3_655 . ?
S5 Mn2 S4 88.67(4) 4_566 . ?
S3 Mn2 S4 83.59(4) . . ?
N1 Mn2 S1 87.25(11) . . ?
N3 Mn2 S1 87.74(11) 3_655 . ?
S5 Mn2 S1 176.98(4) 4_566 . ?
S3 Mn2 S1 86.07(4) . . ?
S4 Mn2 S1 90.59(4) . . ?
N1 Mn2 S1 87.25(11) . 1 ?
N3 Mn2 S1 87.74(11) 3_655 1 ?
S5 Mn2 S1 176.98(4) 4_566 1 ?
S3 Mn2 S1 86.07(4) . 1 ?
S4 Mn2 S1 90.59(4) . 1 ?
S1 Mn2 S1 0.00(4) . 1 ?
S1 S1 Sb1 0(10) 1 . ?
S1 S1 Mn1 0(10) 1 5_666 ?
Sb1 S1 Mn1 88.27(4) . 5_666 ?
S1 S1 Mn1 0(10) 1 . ?
Sb1 S1 Mn1 93.26(4) . . ?
Mn1 S1 Mn1 87.69(4) 5_666 . ?
S1 S1 Mn2 0(6) 1 . ?
Sb1 S1 Mn2 98.42(4) . . ?
Mn1 S1 Mn2 172.39(5) 5_666 . ?
Mn1 S1 Mn2 88.29(3) . . ?
Sb2 S2 Sb1 98.07(4) . . ?
Sb2 S2 Mn1 88.52(4) . . ?
Sb1 S2 Mn1 92.34(4) . . ?
Sb2 S3 Mn2 91.10(4) . . ?
Sb2 S3 Mn1 91.66(4) . . ?
Mn2 S3 Mn1 96.45(4) . . ?
Sb2 S4 Mn1 104.04(4) . 8_765 ?
Sb2 S4 Mn2 89.38(4) . . ?
Mn1 S4 Mn2 87.51(4) 8_765 . ?
Sb1 S5 Mn1 92.25(4) . 5_666 ?
Sb1 S5 Mn2 97.31(4) . 4_466 ?
Mn1 S5 Mn2 92.18(4) 5_666 4_466 ?
C1 N1 C2 104.4(4) . . ?
C1 N1 Mn2 126.3(3) . . ?
C2 N1 Mn2 128.7(3) . . ?
C1 N2 C3 107.1(4) . . ?
C1 N2 C4 120.8(5) . . ?
C3 N2 C4 131.5(6) . . ?
C1 N2 C4B 139.5(10) . . ?
C3 N2 C4B 113.3(10) . . ?
C4 N2 C4B 20.4(10) . . ?
C6 N3 C6B 27.7(8) . . ?
C6 N3 Mn2 114.7(4) . 3_645 ?
C6B N3 Mn2 114.9(9) . 3_645 ?
C6 N3 H3B 108.6 . . ?
C6B N3 H3B 128.8 . . ?
Mn2 N3 H3B 108.6 3_645 . ?
C6 N3 H3C 108.6 . . ?
C6B N3 H3C 83.2 . . ?
Mn2 N3 H3C 108.6 3_645 . ?
H3B N3 H3C 107.6 . . ?
C6 N3 H3D 83.4 . . ?
C6B N3 H3D 108.5 . . ?
Mn2 N3 H3D 108.5 3_645 . ?
H3B N3 H3D 28.9 . . ?
H3C N3 H3D 130.8 . . ?
C6 N3 H3E 129.0 . . ?
C6B N3 H3E 108.5 . . ?
Mn2 N3 H3E 108.5 3_645 . ?
H3B N3 H3E 80.6 . . ?
H3C N3 H3E 29.0 . . ?
H3D N3 H3E 107.5 . . ?
N1 C1 N2 112.7(4) . . ?
N1 C1 H1A 123.7 . . ?
N2 C1 H1A 123.7 . . ?
C3 C2 N1 110.0(5) . . ?
C3 C2 H2A 125.0 . . ?
N1 C2 H2A 125.0 . . ?
N2 C3 C2 105.8(5) . . ?
N2 C3 H3A 127.1 . . ?
C2 C3 H3A 127.1 . . ?
C5 C4 N2 111.1(6) . . ?
C5 C4 H4A 109.4 . . ?
N2 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
N2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 104.1(6) . . ?
C4 C5 H5A 110.9 . . ?
C6 C5 H5A 110.9 . . ?
C4 C5 H5B 110.9 . . ?
C6 C5 H5B 110.9 . . ?
H5A C5 H5B 109.0 . . ?
N3 C6 C5 110.1(6) . . ?
N3 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C5B C4B N2 109.1(13) . . ?
C5B C4B H4C 109.9 . . ?
N2 C4B H4C 109.9 . . ?
C5B C4B H4D 109.9 . . ?
N2 C4B H4D 109.9 . . ?
H4C C4B H4D 108.3 . . ?
C4B C5B C6B 118.3(16) . . ?
C4B C5B H5C 107.7 . . ?
C6B C5B H5C 107.7 . . ?
C4B C5B H5D 107.7 . . ?
C6B C5B H5D 107.7 . . ?
H5C C5B H5D 107.1 . . ?
N3 C6B C5B 135.4(17) . . ?
N3 C6B H6C 103.3 . . ?
C5B C6B H6C 103.3 . . ?
N3 C6B H6D 103.3 . . ?
C5B C6B H6D 103.3 . . ?
H6C C6B H6D 105.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S5 Sb1 S1 S1 0.00(17) . . . 1 ?
S2 Sb1 S1 S1 0.00(17) . . . 1 ?
S5 Sb1 S1 Mn1 -0.35(4) . . . 5_666 ?
S1 Sb1 S1 Mn1 0(2) 1 . . 5_666 ?
S2 Sb1 S1 Mn1 94.54(4) . . . 5_666 ?
S5 Sb1 S1 Mn1 -87.94(4) . . . . ?
S1 Sb1 S1 Mn1 0(15) 1 . . . ?
S2 Sb1 S1 Mn1 6.95(4) . . . . ?
S5 Sb1 S1 Mn2 -176.69(4) . . . . ?
S1 Sb1 S1 Mn2 0(25) 1 . . . ?
S2 Sb1 S1 Mn2 -81.81(4) . . . . ?
S5 Mn1 S1 S1 0.00(8) 5_666 . . 1 ?
S4 Mn1 S1 S1 0.00(19) 8_755 . . 1 ?
S3 Mn1 S1 S1 0.00(8) . . . 1 ?
S2 Mn1 S1 S1 0.00(8) . . . 1 ?
S1 Mn1 S1 S1 0.00(8) 5_666 . . 1 ?
S5 Mn1 S1 Sb1 173.51(4) 5_666 . . . ?
S4 Mn1 S1 Sb1 -59.7(3) 8_755 . . . ?
S3 Mn1 S1 Sb1 -92.59(4) . . . . ?
S2 Mn1 S1 Sb1 -6.67(3) . . . . ?
S1 Mn1 S1 Sb1 88.13(4) 5_666 . . . ?
S1 Mn1 S1 Sb1 0(28) 1 . . . ?
S5 Mn1 S1 Mn1 85.37(4) 5_666 . . 5_666 ?
S4 Mn1 S1 Mn1 -147.8(3) 8_755 . . 5_666 ?
S3 Mn1 S1 Mn1 179.28(4) . . . 5_666 ?
S2 Mn1 S1 Mn1 -94.80(4) . . . 5_666 ?
S1 Mn1 S1 Mn1 0.0 5_666 . . 5_666 ?
S1 Mn1 S1 Mn1 0(2) 1 . . 5_666 ?
S5 Mn1 S1 Mn2 -88.16(4) 5_666 . . . ?
S4 Mn1 S1 Mn2 38.7(3) 8_755 . . . ?
S3 Mn1 S1 Mn2 5.75(4) . . . . ?
S2 Mn1 S1 Mn2 91.67(4) . . . . ?
S1 Mn1 S1 Mn2 -173.53(5) 5_666 . . . ?
S1 Mn1 S1 Mn2 0(49) 1 . . . ?
N1 Mn2 S1 S1 0.00(6) . . . 1 ?
N3 Mn2 S1 S1 0.00(5) 3_655 . . 1 ?
S5 Mn2 S1 S1 0.0(4) 4_566 . . 1 ?
S3 Mn2 S1 S1 0.00(5) . . . 1 ?
S4 Mn2 S1 S1 0.00(6) . . . 1 ?
N1 Mn2 S1 Sb1 -179.58(10) . . . . ?
N3 Mn2 S1 Sb1 -84.98(13) 3_655 . . . ?
S5 Mn2 S1 Sb1 -72.1(8) 4_566 . . . ?
S3 Mn2 S1 Sb1 87.23(4) . . . . ?
S4 Mn2 S1 Sb1 3.70(4) . . . . ?
S1 Mn2 S1 Sb1 0(47) 1 . . . ?
N1 Mn2 S1 Mn1 29.2(4) . . . 5_666 ?
N3 Mn2 S1 Mn1 123.8(4) 3_655 . . 5_666 ?
S5 Mn2 S1 Mn1 136.6(7) 4_566 . . 5_666 ?
S3 Mn2 S1 Mn1 -64.0(4) . . . 5_666 ?
S4 Mn2 S1 Mn1 -147.6(4) . . . 5_666 ?
S1 Mn2 S1 Mn1 0(23) 1 . . 5_666 ?
N1 Mn2 S1 Mn1 87.37(10) . . . . ?
N3 Mn2 S1 Mn1 -178.03(12) 3_655 . . . ?
S5 Mn2 S1 Mn1 -165.2(8) 4_566 . . . ?
S3 Mn2 S1 Mn1 -5.82(4) . . . . ?
S4 Mn2 S1 Mn1 -89.35(4) . . . . ?
S1 Mn2 S1 Mn1 0(44) 1 . . . ?
S4 Sb2 S2 Sb1 6.73(5) . . . . ?
S3 Sb2 S2 Sb1 -89.38(4) . . . . ?
S4 Sb2 S2 Mn1 98.89(4) . . . . ?
S3 Sb2 S2 Mn1 2.78(4) . . . . ?
S5 Sb1 S2 Sb2 176.10(4) . . . . ?
S1 Sb1 S2 Sb2 81.71(4) 1 . . . ?
S1 Sb1 S2 Sb2 81.71(4) . . . . ?
S5 Sb1 S2 Mn1 87.27(4) . . . . ?
S1 Sb1 S2 Mn1 -7.12(4) 1 . . . ?
S1 Sb1 S2 Mn1 -7.12(4) . . . . ?
S5 Mn1 S2 Sb2 -89.2(6) 5_666 . . . ?
S4 Mn1 S2 Sb2 81.14(4) 8_755 . . . ?
S3 Mn1 S2 Sb2 -2.54(3) . . . . ?
S1 Mn1 S2 Sb2 176.70(3) 5_666 . . . ?
S1 Mn1 S2 Sb2 -91.66(3) . . . . ?
S1 Mn1 S2 Sb2 -91.66(3) 1 . . . ?
S5 Mn1 S2 Sb1 8.8(6) 5_666 . . . ?
S4 Mn1 S2 Sb1 179.16(4) 8_755 . . . ?
S3 Mn1 S2 Sb1 95.48(4) . . . . ?
S1 Mn1 S2 Sb1 -85.28(4) 5_666 . . . ?
S1 Mn1 S2 Sb1 6.36(3) . . . . ?
S1 Mn1 S2 Sb1 6.36(3) 1 . . . ?
S4 Sb2 S3 Mn2 -6.05(4) . . . . ?
S2 Sb2 S3 Mn2 93.68(4) . . . . ?
S4 Sb2 S3 Mn1 -102.54(4) . . . . ?
S2 Sb2 S3 Mn1 -2.81(4) . . . . ?
N1 Mn2 S3 Sb2 -172.75(11) . . . . ?
N3 Mn2 S3 Sb2 -34.1(7) 3_655 . . . ?
S5 Mn2 S3 Sb2 93.21(4) 4_566 . . . ?
S4 Mn2 S3 Sb2 5.32(3) . . . . ?
S1 Mn2 S3 Sb2 -85.72(4) . . . . ?
S1 Mn2 S3 Sb2 -85.72(4) 1 . . . ?
N1 Mn2 S3 Mn1 -80.95(11) . . . . ?
N3 Mn2 S3 Mn1 57.7(7) 3_655 . . . ?
S5 Mn2 S3 Mn1 -174.99(4) 4_566 . . . ?
S4 Mn2 S3 Mn1 97.12(4) . . . . ?
S1 Mn2 S3 Mn1 6.08(4) . . . . ?
S1 Mn2 S3 Mn1 6.08(4) 1 . . . ?
S5 Mn1 S3 Sb2 178.67(4) 5_666 . . . ?
S4 Mn1 S3 Sb2 -90.16(4) 8_755 . . . ?
S2 Mn1 S3 Sb2 2.66(4) . . . . ?
S1 Mn1 S3 Sb2 -135(2) 5_666 . . . ?
S1 Mn1 S3 Sb2 84.91(4) . . . . ?
S1 Mn1 S3 Sb2 84.91(4) 1 . . . ?
S5 Mn1 S3 Mn2 87.37(4) 5_666 . . . ?
S4 Mn1 S3 Mn2 178.54(4) 8_755 . . . ?
S2 Mn1 S3 Mn2 -88.64(4) . . . . ?
S1 Mn1 S3 Mn2 134(2) 5_666 . . . ?
S1 Mn1 S3 Mn2 -6.38(4) . . . . ?
S1 Mn1 S3 Mn2 -6.38(4) 1 . . . ?
S3 Sb2 S4 Mn1 -81.46(4) . . . 8_765 ?
S2 Sb2 S4 Mn1 -176.34(4) . . . 8_765 ?
S3 Sb2 S4 Mn2 5.82(4) . . . . ?
S2 Sb2 S4 Mn2 -89.06(4) . . . . ?
N1 Mn2 S4 Sb2 24.0(16) . . . . ?
N3 Mn2 S4 Sb2 168.31(11) 3_655 . . . ?
S5 Mn2 S4 Sb2 -102.34(4) 4_566 . . . ?
S3 Mn2 S4 Sb2 -5.39(3) . . . . ?
S1 Mn2 S4 Sb2 80.58(4) . . . . ?
S1 Mn2 S4 Sb2 80.58(4) 1 . . . ?
N1 Mn2 S4 Mn1 128.1(16) . . . 8_765 ?
N3 Mn2 S4 Mn1 -87.61(11) 3_655 . . 8_765 ?
S5 Mn2 S4 Mn1 1.74(4) 4_566 . . 8_765 ?
S3 Mn2 S4 Mn1 98.68(4) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.34(4) . . . 8_765 ?
S1 Mn2 S4 Mn1 -175.34(4) 1 . . 8_765 ?
S1 Sb1 S5 Mn1 0.37(4) 1 . . 5_666 ?
S1 Sb1 S5 Mn1 0.37(4) . . . 5_666 ?
S2 Sb1 S5 Mn1 -91.42(4) . . . 5_666 ?
S1 Sb1 S5 Mn2 -92.11(4) 1 . . 4_466 ?
S1 Sb1 S5 Mn2 -92.11(4) . . . 4_466 ?
S2 Sb1 S5 Mn2 176.09(4) . . . 4_466 ?
N3 Mn2 N1 C1 -83.5(4) 3_655 . . . ?
S5 Mn2 N1 C1 -173.1(4) 4_566 . . . ?
S3 Mn2 N1 C1 89.9(4) . . . . ?
S4 Mn2 N1 C1 60.7(18) . . . . ?
S1 Mn2 N1 C1 4.0(4) . . . . ?
S1 Mn2 N1 C1 4.0(4) 1 . . . ?
N3 Mn2 N1 C2 107.2(4) 3_655 . . . ?
S5 Mn2 N1 C2 17.6(4) 4_566 . . . ?
S3 Mn2 N1 C2 -79.4(4) . . . . ?
S4 Mn2 N1 C2 -108.6(16) . . . . ?
S1 Mn2 N1 C2 -165.3(4) . . . . ?
S1 Mn2 N1 C2 -165.3(4) 1 . . . ?
C2 N1 C1 N2 0.8(6) . . . . ?
Mn2 N1 C1 N2 -170.6(3) . . . . ?
C3 N2 C1 N1 -0.6(6) . . . . ?
C4 N2 C1 N1 171.7(5) . . . . ?
C4B N2 C1 N1 -177.4(15) . . . . ?
C1 N1 C2 C3 -0.7(6) . . . . ?
Mn2 N1 C2 C3 170.4(4) . . . . ?
C1 N2 C3 C2 0.2(7) . . . . ?
C4 N2 C3 C2 -171.0(6) . . . . ?
C4B N2 C3 C2 177.9(11) . . . . ?
N1 C2 C3 N2 0.3(7) . . . . ?
C1 N2 C4 C5 118.7(8) . . . . ?
C3 N2 C4 C5 -71.2(11) . . . . ?
C4B N2 C4 C5 -41(3) . . . . ?
N2 C4 C5 C6 -174.1(7) . . . . ?
C6B N3 C6 C5 -78(2) . . . . ?
Mn2 N3 C6 C5 -175.0(5) 3_645 . . . ?
C4 C5 C6 N3 -161.4(8) . . . . ?
C1 N2 C4B C5B 46(3) . . . . ?
C3 N2 C4B C5B -130.2(15) . . . . ?
C4 N2 C4B C5B 74(3) . . . . ?
N2 C4B C5B C6B -177.9(15) . . . . ?
C6 N3 C6B C5B 73(3) . . . . ?
Mn2 N3 C6B C5B 169(2) 3_645 . . . ?
C4B C5B C6B N3 -53(3) . . . . ?
N3 C6 C5 C4 -161.4(8) . . . . ?
N3 C6B C6B C4B 0.0(10) . . . . ?
N2 C4 C5 C6 -174.1(7) . . . . ?
N2 C4B C5B C6B -177.9(15) . . . . ?

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
N3 H3C S3 0.90 2.63 3.500(4) 162.0 6_556
C1 H1A S1 0.93 2.73 3.383(5) 128.1 1
C5 H5A S4 0.97 2.86 3.764(7) 155.9 7_575

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.177
_database_code_depnum_ccdc_archive 'CCDC 1008735'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_473K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_sum            'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_weight         638.86

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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   12.6068(7)
_cell_length_b                   12.3619(8)
_cell_length_c                   20.8422(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3248.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    473(2)
_cell_measurement_reflns_used    3024
_cell_measurement_theta_min      3.2080
_cell_measurement_theta_max      29.1330

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    5.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2197
_exptl_absorpt_correction_T_max  0.6124
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      473(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10428
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3546
_reflns_number_gt                2661
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'

_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 > 2sigma(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)+(0.0500P)²+3.5000P] 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         3546
_refine_ls_number_parameters     191
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.48752(3) 0.71830(3) 0.57647(2) 0.03253(15) Uani 1 1 d . . .
Sb2 Sb 0.78941(3) 0.70914(4) 0.58584(2) 0.03656(16) Uani 1 1 d . . .
Mn1 Mn 0.64875(6) 0.49207(7) 0.50654(5) 0.0346(3) Uani 1 1 d . . .
Mn2 Mn 0.68956(8) 0.77912(8) 0.43037(5) 0.0369(3) Uani 1 1 d . . .
S1 S 0.50857(11) 0.64893(14) 0.46855(7) 0.0347(4) Uani 1 1 d . . .
S2 S 0.63241(11) 0.59566(14) 0.61811(8) 0.0374(4) Uani 1 1 d . . .
S3 S 0.80447(11) 0.62686(12) 0.48146(8) 0.0357(4) Uani 1 1 d . . .
S4 S 0.69909(11) 0.86597(13) 0.54946(8) 0.0356(4) Uani 1 1 d . . .
S5 S 0.34479(11) 0.59653(13) 0.60307(8) 0.0338(4) Uani 1 1 d . . .
N1 N 0.6812(5) 0.6958(4) 0.3363(3) 0.0460(14) Uani 1 1 d . A .
N2 N 0.6338(5) 0.5792(6) 0.2626(3) 0.0636(18) Uani 1 1 d D . .
N3 N 0.4252(4) 0.4082(5) 0.0980(3) 0.0568(16) Uani 1 1 d D . .
H3B H 0.4852 0.3991 0.0753 0.068 Uiso 0.63(2) 1 calc PR A 1
H3C H 0.3977 0.4728 0.0870 0.068 Uiso 0.63(2) 1 calc PR A 1
HD H 0.4913 0.3812 0.0950 0.068 Uiso 0.37(2) 1 calc PR A 2
HE H 0.4200 0.4629 0.0697 0.068 Uiso 0.37(2) 1 calc PR A 2
C1 C 0.6095(6) 0.6263(6) 0.3179(3) 0.0515(18) Uani 1 1 d . A .
H1A H 0.5481 0.6114 0.3411 0.062 Uiso 1 1 calc R . .
C2 C 0.7550(7) 0.6942(7) 0.2888(4) 0.070(2) Uani 1 1 d . . .
H2A H 0.8158 0.7368 0.2877 0.084 Uiso 1 1 calc R A .
C3 C 0.7269(7) 0.6209(8) 0.2428(4) 0.081(3) Uani 1 1 d . A .
H3A H 0.7641 0.6034 0.2056 0.097 Uiso 1 1 calc R . .
C4 C 0.568(2) 0.4864(13) 0.2387(8) 0.071(6) Uani 0.63(2) 1 d PDU A 1
H4A H 0.6121 0.4222 0.2355 0.085 Uiso 0.63(2) 1 calc PR A 1
H4B H 0.5116 0.4715 0.2690 0.085 Uiso 0.63(2) 1 calc PR A 1
C5 C 0.5229(15) 0.5109(14) 0.1762(7) 0.061(5) Uani 0.63(2) 1 d PDU A 1
H5A H 0.5775 0.5174 0.1436 0.073 Uiso 0.63(2) 1 calc PR A 1
H5B H 0.4815 0.5771 0.1774 0.073 Uiso 0.63(2) 1 calc PR A 1
C6 C 0.4516(17) 0.4109(14) 0.1643(7) 0.073(5) Uani 0.63(2) 1 d PDU A 1
H6A H 0.4891 0.3454 0.1763 0.088 Uiso 0.63(2) 1 calc PR A 1
H6B H 0.3877 0.4158 0.1900 0.088 Uiso 0.63(2) 1 calc PR A 1
C4B C 0.587(2) 0.497(2) 0.2182(15) 0.072(9) Uani 0.37(2) 1 d PDU A 2
H4C H 0.6278 0.4922 0.1790 0.087 Uiso 0.37(2) 1 calc PR A 2
H4D H 0.5857 0.4262 0.2384 0.087 Uiso 0.37(2) 1 calc PR A 2
C5B C 0.479(2) 0.532(2) 0.2040(17) 0.072(7) Uani 0.37(2) 1 d PDU A 2
H5C H 0.4821 0.6010 0.1817 0.086 Uiso 0.37(2) 1 calc PR A 2
H5D H 0.4420 0.5446 0.2443 0.086 Uiso 0.37(2) 1 calc PR A 2
C6B C 0.411(2) 0.452(3) 0.1628(11) 0.076(8) Uani 0.37(2) 1 d PDU A 2
H6C H 0.4038 0.3885 0.1897 0.091 Uiso 0.37(2) 1 calc PR A 2
H6D H 0.3409 0.4848 0.1617 0.091 Uiso 0.37(2) 1 calc PR A 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
Sb1 S5 2.4107(16) . ?
Sb1 S1 2.4218(16) 1 ?
Sb1 S1 2.4218(16) . ?
Sb1 S2 2.5275(16) . ?
Sb2 S4 2.3729(16) . ?
Sb2 S3 2.4090(16) . ?
Sb2 S2 2.5175(16) . ?
Mn1 S5 2.5346(18) 5_666 ?
Mn1 S3 2.6274(17) . ?
Mn1 S4 2.6287(17) 8_755 ?
Mn1 S2 2.663(2) . ?
Mn1 S1 2.6909(17) 5_666 ?
Mn1 S1 2.7405(18) . ?
Mn1 S1 2.7405(18) 1 ?
Mn2 N1 2.217(5) . ?
Mn2 N3 2.233(6) 3_655 ?
Mn2 S5 2.5842(18) 4_566 ?
Mn2 S3 2.6028(18) . ?
Mn2 S4 2.7070(19) . ?
S1 S1 0.000(5) 1 ?
S1 Mn1 2.6909(17) 5_666 ?
S4 Mn1 2.6287(17) 8_765 ?
S5 Mn1 2.5346(18) 5_666 ?
S5 Mn2 2.5843(18) 4_466 ?
N1 C1 1.305(8) . ?
N1 C2 1.360(9) . ?
N2 C1 1.327(9) . ?
N2 C3 1.347(10) . ?
N2 C4 1.500(13) . ?
N2 C4B 1.500(17) . ?
N3 C6 1.422(13) . ?
N3 C6B 1.466(17) . ?
N3 Mn2 2.233(6) 3_645 ?
N3 H3B 0.9000 . ?
N3 H3C 0.9000 . ?
N3 HD 0.9000 . ?
N3 HE 0.9000 . ?
C1 H1A 0.9300 . ?
C2 C3 1.367(10) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.455(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.549(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4B C5B 1.46(2) . ?
C4B H4C 0.9700 . ?
C4B H4D 0.9700 . ?
C5B C6B 1.565(18) . ?
C5B H5C 0.9700 . ?
C5B H5D 0.9700 . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?

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
S5 Sb1 S1 94.26(5) . 1 ?
S5 Sb1 S1 94.26(5) . . ?
S1 Sb1 S1 0.00(8) 1 . ?
S5 Sb1 S2 94.93(6) . . ?
S1 Sb1 S2 91.57(6) 1 . ?
S1 Sb1 S2 91.57(6) . . ?
S4 Sb2 S3 95.41(6) . . ?
S4 Sb2 S2 99.40(5) . . ?
S3 Sb2 S2 93.90(5) . . ?
S5 Mn1 S3 94.06(6) 5_666 . ?
S5 Mn1 S4 91.55(5) 5_666 8_755 ?
S3 Mn1 S4 84.18(5) . 8_755 ?
S5 Mn1 S2 175.86(6) 5_666 . ?
S3 Mn1 S2 85.79(5) . . ?
S4 Mn1 S2 92.54(5) 8_755 . ?
S5 Mn1 S1 85.28(5) 5_666 5_666 ?
S3 Mn1 S1 178.98(6) . 5_666 ?
S4 Mn1 S1 95.05(6) 8_755 5_666 ?
S2 Mn1 S1 94.93(5) . 5_666 ?
S5 Mn1 S1 93.79(6) 5_666 . ?
S3 Mn1 S1 88.60(5) . . ?
S4 Mn1 S1 171.31(6) 8_755 . ?
S2 Mn1 S1 82.08(5) . . ?
S1 Mn1 S1 92.22(6) 5_666 . ?
S5 Mn1 S1 93.79(6) 5_666 1 ?
S3 Mn1 S1 88.60(5) . 1 ?
S4 Mn1 S1 171.31(6) 8_755 1 ?
S2 Mn1 S1 82.08(5) . 1 ?
S1 Mn1 S1 92.22(6) 5_666 1 ?
S1 Mn1 S1 0.00(8) . 1 ?
N1 Mn2 N3 93.8(2) . 3_655 ?
N1 Mn2 S5 94.24(16) . 4_566 ?
N3 Mn2 S5 89.66(17) 3_655 4_566 ?
N1 Mn2 S3 92.99(15) . . ?
N3 Mn2 S3 170.21(18) 3_655 . ?
S5 Mn2 S3 96.84(6) 4_566 . ?
N1 Mn2 S4 175.66(15) . . ?
N3 Mn2 S4 89.34(18) 3_655 . ?
S5 Mn2 S4 88.73(5) 4_566 . ?
S3 Mn2 S4 83.51(6) . . ?
S1 S1 Sb1 0(10) 1 . ?
S1 S1 Mn1 0(10) 1 5_666 ?
Sb1 S1 Mn1 88.25(5) . 5_666 ?
S1 S1 Mn1 0(10) 1 . ?
Sb1 S1 Mn1 93.03(5) . . ?
Mn1 S1 Mn1 87.78(5) 5_666 . ?
Sb2 S2 Sb1 98.17(6) . . ?
Sb2 S2 Mn1 88.50(5) . . ?
Sb1 S2 Mn1 92.55(6) . . ?
Sb2 S3 Mn2 91.16(5) . . ?
Sb2 S3 Mn1 91.68(5) . . ?
Mn2 S3 Mn1 97.13(6) . . ?
Sb2 S4 Mn1 104.07(5) . 8_765 ?
Sb2 S4 Mn2 89.44(5) . . ?
Mn1 S4 Mn2 87.45(5) 8_765 . ?
Sb1 S5 Mn1 92.21(5) . 5_666 ?
Sb1 S5 Mn2 97.57(6) . 4_466 ?
Mn1 S5 Mn2 92.19(6) 5_666 4_466 ?
C1 N1 C2 104.5(6) . . ?
C1 N1 Mn2 126.8(5) . . ?
C2 N1 Mn2 128.2(5) . . ?
C1 N2 C3 107.5(6) . . ?
C1 N2 C4 119.8(12) . . ?
C3 N2 C4 132.1(12) . . ?
C1 N2 C4B 138.0(15) . . ?
C3 N2 C4B 114.5(15) . . ?
C4 N2 C4B 19.3(17) . . ?
C6 N3 C6B 29.0(12) . . ?
C6 N3 Mn2 115.2(8) . 3_645 ?
C6B N3 Mn2 115.4(11) . 3_645 ?
C6 N3 H3B 108.5 . . ?
C6B N3 H3B 129.3 . . ?
Mn2 N3 H3B 108.5 3_645 . ?
C6 N3 H3C 108.5 . . ?
C6B N3 H3C 81.9 . . ?
Mn2 N3 H3C 108.5 3_645 . ?
H3B N3 H3C 107.5 . . ?
C6 N3 HD 81.9 . . ?
C6B N3 HD 108.4 . . ?
Mn2 N3 HD 108.4 3_645 . ?
H3B N3 HD 30.4 . . ?
H3C N3 HD 131.9 . . ?
C6 N3 HE 129.5 . . ?
C6B N3 HE 108.4 . . ?
Mn2 N3 HE 108.4 3_645 . ?
H3B N3 HE 79.0 . . ?
H3C N3 HE 30.5 . . ?
HD N3 HE 107.5 . . ?
N1 C1 N2 112.6(7) . . ?
N1 C1 H1A 123.7 . . ?
N2 C1 H1A 123.7 . . ?
N1 C2 C3 110.1(7) . . ?
N1 C2 H2A 125.0 . . ?
C3 C2 H2A 125.0 . . ?
N2 C3 C2 105.3(7) . . ?
N2 C3 H3A 127.3 . . ?
C2 C3 H3A 127.3 . . ?
C5 C4 N2 110.7(11) . . ?
C5 C4 H4A 109.5 . . ?
N2 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 101.8(11) . . ?
C4 C5 H5A 111.4 . . ?
C6 C5 H5A 111.4 . . ?
C4 C5 H5B 111.4 . . ?
C6 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
N3 C6 C5 108.1(12) . . ?
N3 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N3 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C5B C4B N2 106.9(19) . . ?
C5B C4B H4C 110.3 . . ?
N2 C4B H4C 110.3 . . ?
C5B C4B H4D 110.3 . . ?
N2 C4B H4D 110.3 . . ?
H4C C4B H4D 108.6 . . ?
C4B C5B C6B 115(2) . . ?
C4B C5B H5C 108.4 . . ?
C6B C5B H5C 108.4 . . ?
C4B C5B H5D 108.4 . . ?
C6B C5B H5D 108.4 . . ?
H5C C5B H5D 107.5 . . ?
N3 C6B C5B 132(2) . . ?
N3 C6B H6C 104.2 . . ?
C5B C6B H6C 104.2 . . ?
N3 C6B H6D 104.2 . . ?
C5B C6B H6D 104.2 . . ?
H6C C6B H6D 105.5 . . ?

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
S5 Sb1 S1 S1 0.0(2) . . . 1 ?
S2 Sb1 S1 S1 0.0(2) . . . 1 ?
S5 Sb1 S1 Mn1 -0.54(5) . . . 5_666 ?
S1 Sb1 S1 Mn1 0(4) 1 . . 5_666 ?
S2 Sb1 S1 Mn1 94.52(5) . . . 5_666 ?
S5 Sb1 S1 Mn1 -88.23(5) . . . . ?
S1 Sb1 S1 Mn1 0(22) 1 . . . ?
S2 Sb1 S1 Mn1 6.83(5) . . . . ?
S5 Mn1 S1 S1 0.00(11) 5_666 . . 1 ?
S3 Mn1 S1 S1 0.00(11) . . . 1 ?
S4 Mn1 S1 S1 0.0(3) 8_755 . . 1 ?
S2 Mn1 S1 S1 0.00(12) . . . 1 ?
S1 Mn1 S1 S1 0.00(11) 5_666 . . 1 ?
S5 Mn1 S1 Sb1 173.54(5) 5_666 . . . ?
S3 Mn1 S1 Sb1 -92.48(5) . . . . ?
S4 Mn1 S1 Sb1 -58.7(4) 8_755 . . . ?
S2 Mn1 S1 Sb1 -6.54(5) . . . . ?
S1 Mn1 S1 Sb1 88.12(5) 5_666 . . . ?
S1 Mn1 S1 Sb1 0(39) 1 . . . ?
S5 Mn1 S1 Mn1 85.41(5) 5_666 . . 5_666 ?
S3 Mn1 S1 Mn1 179.39(6) . . . 5_666 ?
S4 Mn1 S1 Mn1 -146.8(4) 8_755 . . 5_666 ?
S2 Mn1 S1 Mn1 -94.67(5) . . . 5_666 ?
S1 Mn1 S1 Mn1 0.0 5_666 . . 5_666 ?
S1 Mn1 S1 Mn1 0(3) 1 . . 5_666 ?
S4 Sb2 S2 Sb1 6.70(7) . . . . ?
S3 Sb2 S2 Sb1 -89.44(6) . . . . ?
S4 Sb2 S2 Mn1 99.06(6) . . . . ?
S3 Sb2 S2 Mn1 2.92(5) . . . . ?
S5 Sb1 S2 Sb2 176.22(6) . . . . ?
S1 Sb1 S2 Sb2 81.82(6) 1 . . . ?
S1 Sb1 S2 Sb2 81.82(6) . . . . ?
S5 Sb1 S2 Mn1 87.38(5) . . . . ?
S1 Sb1 S2 Mn1 -7.03(6) 1 . . . ?
S1 Sb1 S2 Mn1 -7.03(6) . . . . ?
S5 Mn1 S2 Sb2 -90.7(8) 5_666 . . . ?
S3 Mn1 S2 Sb2 -2.68(5) . . . . ?
S4 Mn1 S2 Sb2 81.29(5) 8_755 . . . ?
S1 Mn1 S2 Sb2 176.59(5) 5_666 . . . ?
S1 Mn1 S2 Sb2 -91.85(5) . . . . ?
S1 Mn1 S2 Sb2 -91.85(5) 1 . . . ?
S5 Mn1 S2 Sb1 7.4(8) 5_666 . . . ?
S3 Mn1 S2 Sb1 95.44(5) . . . . ?
S4 Mn1 S2 Sb1 179.41(5) 8_755 . . . ?
S1 Mn1 S2 Sb1 -85.29(5) 5_666 . . . ?
S1 Mn1 S2 Sb1 6.27(5) . . . . ?
S1 Mn1 S2 Sb1 6.27(5) 1 . . . ?
S4 Sb2 S3 Mn2 -5.63(5) . . . . ?
S2 Sb2 S3 Mn2 94.21(5) . . . . ?
S4 Sb2 S3 Mn1 -102.80(5) . . . . ?
S2 Sb2 S3 Mn1 -2.96(5) . . . . ?
N1 Mn2 S3 Sb2 -172.49(16) . . . . ?
N3 Mn2 S3 Sb2 -38.4(10) 3_655 . . . ?
S5 Mn2 S3 Sb2 92.87(6) 4_566 . . . ?
S4 Mn2 S3 Sb2 4.94(5) . . . . ?
N1 Mn2 S3 Mn1 -80.66(16) . . . . ?
N3 Mn2 S3 Mn1 53.4(10) 3_655 . . . ?
S5 Mn2 S3 Mn1 -175.30(6) 4_566 . . . ?
S4 Mn2 S3 Mn1 96.78(6) . . . . ?
S5 Mn1 S3 Sb2 178.65(5) 5_666 . . . ?
S4 Mn1 S3 Sb2 -90.20(5) 8_755 . . . ?
S2 Mn1 S3 Sb2 2.80(5) . . . . ?
S1 Mn1 S3 Sb2 -132(4) 5_666 . . . ?
S1 Mn1 S3 Sb2 84.95(5) . . . . ?
S1 Mn1 S3 Sb2 84.95(5) 1 . . . ?
S5 Mn1 S3 Mn2 87.27(6) 5_666 . . . ?
S4 Mn1 S3 Mn2 178.42(6) 8_755 . . . ?
S2 Mn1 S3 Mn2 -88.58(6) . . . . ?
S1 Mn1 S3 Mn2 137(4) 5_666 . . . ?
S1 Mn1 S3 Mn2 -6.43(6) . . . . ?
S1 Mn1 S3 Mn2 -6.43(6) 1 . . . ?
S3 Sb2 S4 Mn1 -81.82(6) . . . 8_765 ?
S2 Sb2 S4 Mn1 -176.69(6) . . . 8_765 ?
S3 Sb2 S4 Mn2 5.41(5) . . . . ?
S2 Sb2 S4 Mn2 -89.46(5) . . . . ?
N1 Mn2 S4 Sb2 31(2) . . . . ?
N3 Mn2 S4 Sb2 168.28(16) 3_655 . . . ?
S5 Mn2 S4 Sb2 -102.04(5) 4_566 . . . ?
S3 Mn2 S4 Sb2 -5.01(5) . . . . ?
N1 Mn2 S4 Mn1 135(2) . . . 8_765 ?
N3 Mn2 S4 Mn1 -87.61(16) 3_655 . . 8_765 ?
S5 Mn2 S4 Mn1 2.07(5) 4_566 . . 8_765 ?
S3 Mn2 S4 Mn1 99.09(5) . . . 8_765 ?
S1 Sb1 S5 Mn1 0.58(6) 1 . . 5_666 ?
S1 Sb1 S5 Mn1 0.58(6) . . . 5_666 ?
S2 Sb1 S5 Mn1 -91.37(6) . . . 5_666 ?
S1 Sb1 S5 Mn2 -91.93(6) 1 . . 4_466 ?
S1 Sb1 S5 Mn2 -91.93(6) . . . 4_466 ?
S2 Sb1 S5 Mn2 176.12(6) . . . 4_466 ?
N3 Mn2 N1 C1 -83.1(6) 3_655 . . . ?
S5 Mn2 N1 C1 -173.0(6) 4_566 . . . ?
S3 Mn2 N1 C1 89.9(6) . . . . ?
S4 Mn2 N1 C1 54(2) . . . . ?
N3 Mn2 N1 C2 106.2(7) 3_655 . . . ?
S5 Mn2 N1 C2 16.3(7) 4_566 . . . ?
S3 Mn2 N1 C2 -80.8(7) . . . . ?
S4 Mn2 N1 C2 -117(2) . . . . ?
C2 N1 C1 N2 1.2(9) . . . . ?
Mn2 N1 C1 N2 -171.2(5) . . . . ?
C3 N2 C1 N1 -0.6(10) . . . . ?
C4 N2 C1 N1 171.6(10) . . . . ?
C4B N2 C1 N1 -180(2) . . . . ?
C1 N1 C2 C3 -1.4(10) . . . . ?
Mn2 N1 C2 C3 171.0(6) . . . . ?
C1 N2 C3 C2 -0.3(10) . . . . ?
C4 N2 C3 C2 -171.2(12) . . . . ?
C4B N2 C3 C2 179.1(16) . . . . ?
N1 C2 C3 N2 1.0(11) . . . . ?
C1 N2 C4 C5 121(2) . . . . ?
C3 N2 C4 C5 -69(3) . . . . ?
C4B N2 C4 C5 -41(5) . . . . ?
N2 C4 C5 C6 -174.9(17) . . . . ?
C6B N3 C6 C5 -77(3) . . . . ?
Mn2 N3 C6 C5 -174.8(9) 3_645 . . . ?
C4 C5 C6 N3 -164(2) . . . . ?
C1 N2 C4B C5B 53(4) . . . . ?
C3 N2 C4B C5B -126(3) . . . . ?
C4 N2 C4B C5B 76(6) . . . . ?
N2 C4B C5B C6B -175(2) . . . . ?
C6 N3 C6B C5B 76(4) . . . . ?
Mn2 N3 C6B C5B 173(3) 3_645 . . . ?
C4B C5B C6B N3 -60(6) . . . . ?
N3 C6 C5 C4 -164(2) . . . . ?
N3 C6B C6B C4B 0.0(17) . . . . ?
N2 C4 C5 C6 -174.9(17) . . . . ?
N2 C4B C5B C6B -175(2) . . . . ?

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
N3 H3C S3 0.90 2.65 3.517(7) 160.7 6_556
C1 H1A S1 0.93 2.74 3.398(8) 128.3 1
C5 H5A S4 0.97 2.88 3.772(15) 153.7 7_575

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.850
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.218
_database_code_depnum_ccdc_archive 'CCDC 1008736'
