# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_C4H16GeMn2N4S4
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16 Ge Mn2 N4 S4'
_chemical_formula_weight         430.92

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   14.2744(15)
_cell_length_b                   7.8786(9)
_cell_length_c                   12.4054(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1395.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_T_max  0.7149
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15025
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         27.64
_reflns_number_total             1622
_reflns_number_gt                1275
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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)+(0.0334P)²+0.5593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1622
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Ge1 Ge 0.2500 0.2500 0.93684(2) 0.02232(11) Uani 1 2 d S . .
Mn1 Mn 0.2500 0.2500 0.69012(4) 0.02586(14) Uani 1 2 d S . .
S1 S 0.26121(5) 0.47082(8) 0.82732(5) 0.03273(16) Uani 1 1 d . . .
S2 S 0.37086(4) 0.23759(8) 1.05090(5) 0.03027(16) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.0000 1.0000 0.03295(15) Uani 1 2 d S . .
C2 C 0.6317(3) 0.2644(4) 0.9097(3) 0.0656(11) Uani 1 1 d . . .
H2A H 0.6597 0.3764 0.9141 0.079 Uiso 1 1 calc R . .
H2B H 0.6782 0.1873 0.8807 0.079 Uiso 1 1 calc R . .
C1 C 0.5505(3) 0.2702(4) 0.8369(3) 0.0610(10) Uani 1 1 d . . .
H1A H 0.5054 0.3525 0.8632 0.073 Uiso 1 1 calc R . .
H1B H 0.5705 0.3053 0.7656 0.073 Uiso 1 1 calc R . .
N2 N 0.60460(16) 0.2080(3) 1.0188(2) 0.0421(6) Uani 1 1 d . . .
H2C H 0.5795 0.2948 1.0560 0.051 Uiso 1 1 calc R . .
H2D H 0.6552 0.1701 1.0548 0.051 Uiso 1 1 calc R . .
N1 N 0.50690(16) 0.1036(3) 0.83089(18) 0.0428(6) Uani 1 1 d . . .
H1C H 0.5410 0.0343 0.7886 0.051 Uiso 1 1 calc R . .
H1D H 0.4489 0.1121 0.8029 0.051 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.02475(19) 0.02580(19) 0.01641(18) 0.000 0.000 0.00259(14)
Mn1 0.0279(3) 0.0330(3) 0.0167(3) 0.000 0.000 -0.0026(2)
S1 0.0494(4) 0.0248(3) 0.0240(3) 0.0007(2) 0.0019(3) -0.0009(3)
S2 0.0225(3) 0.0436(4) 0.0248(3) -0.0023(3) 0.0003(2) 0.0064(3)
Mn2 0.0335(3) 0.0351(3) 0.0303(3) 0.0052(2) -0.0009(2) -0.0097(2)
C2 0.057(2) 0.0398(18) 0.100(3) 0.0055(17) 0.031(2) -0.0156(15)
C1 0.086(3) 0.048(2) 0.0494(18) 0.0204(15) 0.0218(19) 0.0090(17)
N2 0.0328(12) 0.0340(12) 0.0596(16) -0.0062(11) -0.0068(11) -0.0007(9)
N1 0.0471(14) 0.0473(15) 0.0341(12) 0.0027(10) -0.0008(11) 0.0079(11)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 S1 2.2132(7) . ?
Ge1 S1 2.2132(7) 2 ?
Ge1 S2 2.2334(7) . ?
Ge1 S2 2.2334(7) 2 ?
Ge1 Mn1 3.0606(6) . ?
Mn1 S1 2.4391(7) 2 ?
Mn1 S1 2.4391(7) . ?
Mn1 S2 2.4430(7) 8_655 ?
Mn1 S2 2.4430(7) 7_565 ?
S2 Mn1 2.4431(7) 7_566 ?
S2 Mn2 2.7020(6) . ?
Mn2 N2 2.229(2) 5_657 ?
Mn2 N2 2.229(2) . ?
Mn2 N1 2.253(2) . ?
Mn2 N1 2.253(2) 5_657 ?
Mn2 S2 2.7021(6) 5_657 ?
C2 C1 1.470(5) . ?
C2 N2 1.475(4) . ?
C1 N1 1.454(4) . ?

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
S1 Ge1 S1 104.26(4) . 2 ?
S1 Ge1 S2 111.56(2) . . ?
S1 Ge1 S2 114.23(2) 2 . ?
S1 Ge1 S2 114.23(2) . 2 ?
S1 Ge1 S2 111.56(2) 2 2 ?
S2 Ge1 S2 101.37(3) . 2 ?
S1 Ge1 Mn1 52.130(18) . . ?
S1 Ge1 Mn1 52.130(18) 2 . ?
S2 Ge1 Mn1 129.314(17) . . ?
S2 Ge1 Mn1 129.314(17) 2 . ?
S1 Mn1 S1 91.50(3) 2 . ?
S1 Mn1 S2 114.74(2) 2 8_655 ?
S1 Mn1 S2 124.62(2) . 8_655 ?
S1 Mn1 S2 124.62(2) 2 7_565 ?
S1 Mn1 S2 114.74(2) . 7_565 ?
S2 Mn1 S2 90.03(3) 8_655 7_565 ?
S1 Mn1 Ge1 45.748(17) 2 . ?
S1 Mn1 Ge1 45.748(17) . . ?
S2 Mn1 Ge1 134.986(16) 8_655 . ?
S2 Mn1 Ge1 134.986(16) 7_565 . ?
Ge1 S1 Mn1 82.12(2) . . ?
Ge1 S2 Mn1 84.30(2) . 7_566 ?
Ge1 S2 Mn2 114.16(2) . . ?
Mn1 S2 Mn2 132.43(3) 7_566 . ?
N2 Mn2 N2 180.0 5_657 . ?
N2 Mn2 N1 101.45(9) 5_657 . ?
N2 Mn2 N1 78.55(9) . . ?
N2 Mn2 N1 78.55(9) 5_657 5_657 ?
N2 Mn2 N1 101.45(9) . 5_657 ?
N1 Mn2 N1 180.00(12) . 5_657 ?
N2 Mn2 S2 94.39(6) 5_657 . ?
N2 Mn2 S2 85.61(6) . . ?
N1 Mn2 S2 89.79(6) . . ?
N1 Mn2 S2 90.21(6) 5_657 . ?
N2 Mn2 S2 85.61(6) 5_657 5_657 ?
N2 Mn2 S2 94.39(6) . 5_657 ?
N1 Mn2 S2 90.21(6) . 5_657 ?
N1 Mn2 S2 89.79(6) 5_657 5_657 ?
S2 Mn2 S2 180.00(3) . 5_657 ?
C1 C2 N2 111.5(3) . . ?
N1 C1 C2 109.9(3) . . ?
C2 N2 Mn2 107.55(18) . . ?
C1 N1 Mn2 107.33(18) . . ?

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
S1 Ge1 Mn1 S1 180.0 . . . 2 ?
S2 Ge1 Mn1 S1 92.01(3) . . . 2 ?
S2 Ge1 Mn1 S1 -87.99(3) 2 . . 2 ?
S1 Ge1 Mn1 S1 180.0 2 . . . ?
S2 Ge1 Mn1 S1 -87.99(3) . . . . ?
S2 Ge1 Mn1 S1 92.01(3) 2 . . . ?
S1 Ge1 Mn1 S2 -98.50(3) . . . 8_655 ?
S1 Ge1 Mn1 S2 81.50(3) 2 . . 8_655 ?
S2 Ge1 Mn1 S2 173.51(4) . . . 8_655 ?
S2 Ge1 Mn1 S2 -6.49(4) 2 . . 8_655 ?
S1 Ge1 Mn1 S2 81.50(3) . . . 7_565 ?
S1 Ge1 Mn1 S2 -98.50(3) 2 . . 7_565 ?
S2 Ge1 Mn1 S2 -6.49(4) . . . 7_565 ?
S2 Ge1 Mn1 S2 173.51(4) 2 . . 7_565 ?
S1 Ge1 S1 Mn1 0.0 2 . . . ?
S2 Ge1 S1 Mn1 123.76(2) . . . . ?
S2 Ge1 S1 Mn1 -122.02(2) 2 . . . ?
S1 Mn1 S1 Ge1 0.0 2 . . . ?
S2 Mn1 S1 Ge1 121.78(2) 8_655 . . . ?
S2 Mn1 S1 Ge1 -129.63(2) 7_565 . . . ?
S1 Ge1 S2 Mn1 121.97(2) . . . 7_566 ?
S1 Ge1 S2 Mn1 -120.10(2) 2 . . 7_566 ?
S2 Ge1 S2 Mn1 0.0 2 . . 7_566 ?
Mn1 Ge1 S2 Mn1 180.0 . . . 7_566 ?
S1 Ge1 S2 Mn2 -103.73(3) . . . . ?
S1 Ge1 S2 Mn2 14.19(4) 2 . . . ?
S2 Ge1 S2 Mn2 134.29(3) 2 . . . ?
Mn1 Ge1 S2 Mn2 -45.70(3) . . . . ?
Ge1 S2 Mn2 N2 -50.17(7) . . . 5_657 ?
Mn1 S2 Mn2 N2 55.06(7) 7_566 . . 5_657 ?
Ge1 S2 Mn2 N2 129.84(7) . . . . ?
Mn1 S2 Mn2 N2 -124.94(7) 7_566 . . . ?
Ge1 S2 Mn2 N1 51.30(7) . . . . ?
Mn1 S2 Mn2 N1 156.52(7) 7_566 . . . ?
Ge1 S2 Mn2 N1 -128.70(7) . . . 5_657 ?
Mn1 S2 Mn2 N1 -23.48(7) 7_566 . . 5_657 ?
Ge1 S2 Mn2 S2 -24(30) . . . 5_657 ?
Mn1 S2 Mn2 S2 81(30) 7_566 . . 5_657 ?
N2 C2 C1 N1 -58.1(4) . . . . ?
C1 C2 N2 Mn2 40.0(3) . . . . ?
N2 Mn2 N2 C2 163(10) 5_657 . . . ?
N1 Mn2 N2 C2 -11.91(19) . . . . ?
N1 Mn2 N2 C2 168.09(19) 5_657 . . . ?
S2 Mn2 N2 C2 -102.59(18) . . . . ?
S2 Mn2 N2 C2 77.41(18) 5_657 . . . ?
C2 C1 N1 Mn2 43.5(3) . . . . ?
N2 Mn2 N1 C1 163.3(2) 5_657 . . . ?
N2 Mn2 N1 C1 -16.7(2) . . . . ?
N1 Mn2 N1 C1 71(7) 5_657 . . . ?
S2 Mn2 N1 C1 68.9(2) . . . . ?
S2 Mn2 N1 C1 -111.1(2) 5_657 . . . ?

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
N2 H2D S1 0.90 2.63 3.483(2) 159.6 6_657

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 1024994'
#######################################################################
#
#                 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_C6N4H20MnSnS3
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H20 Mn N4 S3 Sn'
_chemical_formula_weight         418.07

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.971(5)
_cell_length_b                   16.810(9)
_cell_length_c                   10.435(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.218(5)
_cell_angle_gamma                90.00
_cell_volume                     1494.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7593
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17050
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.65
_reflns_number_total             3440
_reflns_number_gt                3154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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)+(0.0204P)²+4.0073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3440
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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
Sn1 Sn 0.16051(2) 0.036842(14) 0.11516(2) 0.02837(7) Uani 1 1 d . . .
Mn1 Mn 0.37103(6) 0.00416(3) -0.19130(5) 0.03373(13) Uani 1 1 d . . .
S3 S 0.37906(9) 0.06761(6) 0.04418(8) 0.03435(19) Uani 1 1 d . . .
S2 S -0.06729(10) 0.09914(5) -0.05158(9) 0.03398(18) Uani 1 1 d . . .
S1 S 0.19030(12) 0.05954(7) 0.34095(9) 0.0461(2) Uani 1 1 d . . .
N4 N 0.2161(4) -0.10342(19) -0.2128(3) 0.0400(7) Uani 1 1 d . . .
H4C H 0.2308 -0.1258 -0.1314 0.048 Uiso 1 1 calc R . .
H4D H 0.1148 -0.0889 -0.2464 0.048 Uiso 1 1 calc R . .
N3 N 0.3902(4) -0.0583(2) -0.3840(3) 0.0410(7) Uani 1 1 d . . .
H3B H 0.3540 -0.0258 -0.4556 0.049 Uiso 1 1 calc R . .
H3C H 0.4913 -0.0696 -0.3740 0.049 Uiso 1 1 calc R . .
N1 N 0.1659(4) 0.08368(19) -0.3028(4) 0.0457(8) Uani 1 1 d . . .
H1B H 0.1275 0.0684 -0.3896 0.055 Uiso 1 1 calc R . .
H1C H 0.0887 0.0795 -0.2650 0.055 Uiso 1 1 calc R . .
N2 N 0.4879(5) 0.1180(3) -0.2329(4) 0.0634(11) Uani 1 1 d . . .
H2C H 0.5394 0.1419 -0.1543 0.076 Uiso 1 1 calc R . .
H2D H 0.5581 0.1058 -0.2754 0.076 Uiso 1 1 calc R . .
C4 C 0.2536(8) -0.1602(3) -0.3022(7) 0.093(2) Uani 1 1 d . . .
H4A H 0.3373 -0.1940 -0.2481 0.111 Uiso 1 1 calc R . .
H4B H 0.1623 -0.1938 -0.3395 0.111 Uiso 1 1 calc R . .
C3 C 0.2978(10) -0.1318(3) -0.4065(6) 0.095(2) Uani 1 1 d . . .
H3A H 0.1969 -0.1117 -0.4650 0.114 Uiso 1 1 calc R . .
C2 C 0.3702(7) 0.1720(3) -0.3163(7) 0.0865(19) Uani 1 1 d . . .
H2A H 0.4078 0.2262 -0.2975 0.104 Uiso 1 1 calc R . .
H2B H 0.3576 0.1613 -0.4105 0.104 Uiso 1 1 calc R . .
C1 C 0.2201(7) 0.1657(3) -0.2954(8) 0.088(2) Uani 1 1 d . . .
H1A H 0.2440 0.1784 -0.1994 0.106 Uiso 1 1 calc R . .
C5 C 0.3366(7) -0.1910(3) -0.5011(6) 0.0751(15) Uiso 1 1 d . . .
H5A H 0.2702 -0.2368 -0.5107 0.113 Uiso 1 1 calc R . .
H5B H 0.4444 -0.2069 -0.4648 0.113 Uiso 1 1 calc R . .
H5C H 0.3197 -0.1667 -0.5878 0.113 Uiso 1 1 calc R . .
C6 C 0.1059(10) 0.2251(5) -0.3602(8) 0.120(3) Uiso 1 1 d . . .
H6A H 0.1547 0.2766 -0.3473 0.179 Uiso 1 1 calc R . .
H6B H 0.0218 0.2246 -0.3215 0.179 Uiso 1 1 calc R . .
H6C H 0.0649 0.2139 -0.4549 0.179 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.02265(11) 0.03732(13) 0.02446(11) -0.00071(9) 0.00636(8) 0.00212(9)
Mn1 0.0292(3) 0.0405(3) 0.0302(3) 0.0009(2) 0.0075(2) -0.0014(2)
S3 0.0237(4) 0.0514(5) 0.0280(4) -0.0004(4) 0.0081(3) 0.0003(3)
S2 0.0291(4) 0.0329(4) 0.0366(4) 0.0039(3) 0.0054(3) 0.0036(3)
S1 0.0404(5) 0.0719(7) 0.0252(4) -0.0034(4) 0.0094(4) 0.0033(5)
N4 0.0358(16) 0.0495(19) 0.0390(16) -0.0034(14) 0.0179(13) -0.0038(14)
N3 0.0396(17) 0.0532(19) 0.0318(15) 0.0036(14) 0.0132(13) -0.0005(14)
N1 0.0391(17) 0.0408(18) 0.054(2) 0.0058(15) 0.0105(15) 0.0016(14)
N2 0.053(2) 0.076(3) 0.058(2) 0.013(2) 0.0125(18) -0.022(2)
C4 0.125(5) 0.066(3) 0.128(5) -0.048(4) 0.099(5) -0.044(3)
C3 0.168(7) 0.068(3) 0.086(4) -0.034(3) 0.091(5) -0.049(4)
C2 0.070(4) 0.058(3) 0.120(5) 0.027(3) 0.014(3) -0.019(3)
C1 0.071(4) 0.040(3) 0.137(6) 0.011(3) 0.008(4) 0.003(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
Sn1 S1 2.3182(15) . ?
Sn1 S3 2.3596(13) . ?
Sn1 S2 2.4531(15) 3 ?
Sn1 S2 2.4650(12) . ?
Mn1 N4 2.249(3) . ?
Mn1 N1 2.278(3) . ?
Mn1 N2 2.288(4) . ?
Mn1 N3 2.322(3) . ?
Mn1 S3 2.5858(13) 3_655 ?
Mn1 S3 2.6589(16) . ?
S3 Mn1 2.5858(13) 3_655 ?
S2 Sn1 2.4531(15) 3 ?
N4 C4 1.446(5) . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
N3 C3 1.465(6) . ?
N3 H3B 0.9000 . ?
N3 H3C 0.9000 . ?
N1 C1 1.455(6) . ?
N1 H1B 0.9000 . ?
N1 H1C 0.9000 . ?
N2 C2 1.457(7) . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
C4 C3 1.356(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 C5 1.517(7) . ?
C3 H3A 0.9800 . ?
C2 C1 1.434(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 C6 1.440(9) . ?
C1 H1A 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
S1 Sn1 S3 116.09(4) . . ?
S1 Sn1 S2 110.45(4) . 3 ?
S3 Sn1 S2 111.46(3) . 3 ?
S1 Sn1 S2 117.01(4) . . ?
S3 Sn1 S2 105.79(5) . . ?
S2 Sn1 S2 93.88(4) 3 . ?
N4 Mn1 N1 92.61(13) . . ?
N4 Mn1 N2 163.59(13) . . ?
N1 Mn1 N2 75.94(14) . . ?
N4 Mn1 N3 76.15(11) . . ?
N1 Mn1 N3 95.15(13) . . ?
N2 Mn1 N3 92.96(14) . . ?
N4 Mn1 S3 94.47(10) . 3_655 ?
N1 Mn1 S3 171.54(9) . 3_655 ?
N2 Mn1 S3 98.01(11) . 3_655 ?
N3 Mn1 S3 91.04(9) . 3_655 ?
N4 Mn1 S3 104.61(8) . . ?
N1 Mn1 S3 91.19(10) . . ?
N2 Mn1 S3 87.60(12) . . ?
N3 Mn1 S3 173.59(9) . . ?
S3 Mn1 S3 82.56(4) 3_655 . ?
Sn1 S3 Mn1 111.26(5) . 3_655 ?
Sn1 S3 Mn1 114.65(4) . . ?
Mn1 S3 Mn1 97.44(4) 3_655 . ?
Sn1 S2 Sn1 86.12(4) 3 . ?
C4 N4 Mn1 109.5(3) . . ?
C4 N4 H4C 109.8 . . ?
Mn1 N4 H4C 109.8 . . ?
C4 N4 H4D 109.8 . . ?
Mn1 N4 H4D 109.8 . . ?
H4C N4 H4D 108.2 . . ?
C3 N3 Mn1 109.2(2) . . ?
C3 N3 H3B 109.8 . . ?
Mn1 N3 H3B 109.8 . . ?
C3 N3 H3C 109.8 . . ?
Mn1 N3 H3C 109.8 . . ?
H3B N3 H3C 108.3 . . ?
C1 N1 Mn1 109.0(3) . . ?
C1 N1 H1B 109.9 . . ?
Mn1 N1 H1B 109.9 . . ?
C1 N1 H1C 109.9 . . ?
Mn1 N1 H1C 109.9 . . ?
H1B N1 H1C 108.3 . . ?
C2 N2 Mn1 110.2(3) . . ?
C2 N2 H2C 109.6 . . ?
Mn1 N2 H2C 109.6 . . ?
C2 N2 H2D 109.6 . . ?
Mn1 N2 H2D 109.6 . . ?
H2C N2 H2D 108.1 . . ?
C3 C4 N4 118.1(5) . . ?
C3 C4 H4A 107.8 . . ?
N4 C4 H4A 107.8 . . ?
C3 C4 H4B 107.8 . . ?
N4 C4 H4B 107.8 . . ?
H4A C4 H4B 107.1 . . ?
C4 C3 N3 117.5(5) . . ?
C4 C3 C5 118.4(5) . . ?
N3 C3 C5 115.1(4) . . ?
C4 C3 H3A 100.1 . . ?
N3 C3 H3A 100.1 . . ?
C5 C3 H3A 100.1 . . ?
C1 C2 N2 113.7(5) . . ?
C1 C2 H2A 108.8 . . ?
N2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
N2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C1 C6 116.2(6) . . ?
C2 C1 N1 112.1(5) . . ?
C6 C1 N1 117.1(5) . . ?
C2 C1 H1A 102.9 . . ?
C6 C1 H1A 102.9 . . ?
N1 C1 H1A 102.9 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Sn1 S3 Mn1 54.23(6) . . . 3_655 ?
S2 Sn1 S3 Mn1 -73.40(5) 3 . . 3_655 ?
S2 Sn1 S3 Mn1 -174.16(4) . . . 3_655 ?
S1 Sn1 S3 Mn1 163.59(4) . . . . ?
S2 Sn1 S3 Mn1 35.96(5) 3 . . . ?
S2 Sn1 S3 Mn1 -64.81(6) . . . . ?
N4 Mn1 S3 Sn1 -24.82(10) . . . . ?
N1 Mn1 S3 Sn1 68.19(10) . . . . ?
N2 Mn1 S3 Sn1 144.07(11) . . . . ?
N3 Mn1 S3 Sn1 -120.8(8) . . . . ?
S3 Mn1 S3 Sn1 -117.53(6) 3_655 . . . ?
N4 Mn1 S3 Mn1 92.71(10) . . . 3_655 ?
N1 Mn1 S3 Mn1 -174.28(9) . . . 3_655 ?
N2 Mn1 S3 Mn1 -98.40(11) . . . 3_655 ?
N3 Mn1 S3 Mn1 -3.3(8) . . . 3_655 ?
S3 Mn1 S3 Mn1 0.0 3_655 . . 3_655 ?
S1 Sn1 S2 Sn1 -115.32(4) . . . 3 ?
S3 Sn1 S2 Sn1 113.59(4) . . . 3 ?
S2 Sn1 S2 Sn1 0.0 3 . . 3 ?
N1 Mn1 N4 C4 112.2(4) . . . . ?
N2 Mn1 N4 C4 67.1(7) . . . . ?
N3 Mn1 N4 C4 17.6(4) . . . . ?
S3 Mn1 N4 C4 -72.4(4) 3_655 . . . ?
S3 Mn1 N4 C4 -155.9(4) . . . . ?
N4 Mn1 N3 C3 -2.1(4) . . . . ?
N1 Mn1 N3 C3 -93.5(4) . . . . ?
N2 Mn1 N3 C3 -169.6(4) . . . . ?
S3 Mn1 N3 C3 92.3(4) 3_655 . . . ?
S3 Mn1 N3 C3 95.5(8) . . . . ?
N4 Mn1 N1 C1 173.1(4) . . . . ?
N2 Mn1 N1 C1 -18.8(4) . . . . ?
N3 Mn1 N1 C1 -110.6(4) . . . . ?
S3 Mn1 N1 C1 26.2(9) 3_655 . . . ?
S3 Mn1 N1 C1 68.4(4) . . . . ?
N4 Mn1 N2 C2 41.2(7) . . . . ?
N1 Mn1 N2 C2 -5.7(4) . . . . ?
N3 Mn1 N2 C2 88.9(4) . . . . ?
S3 Mn1 N2 C2 -179.6(4) 3_655 . . . ?
S3 Mn1 N2 C2 -97.5(4) . . . . ?
Mn1 N4 C4 C3 -34.3(8) . . . . ?
N4 C4 C3 N3 34.8(11) . . . . ?
N4 C4 C3 C5 -179.7(6) . . . . ?
Mn1 N3 C3 C4 -15.8(8) . . . . ?
Mn1 N3 C3 C5 -162.3(5) . . . . ?
Mn1 N2 C2 C1 30.8(7) . . . . ?
N2 C2 C1 C6 171.3(6) . . . . ?
N2 C2 C1 N1 -50.3(8) . . . . ?
Mn1 N1 C1 C2 42.3(7) . . . . ?
Mn1 N1 C1 C6 -179.7(6) . . . . ?

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
N4 H4C S2 0.90 2.78 3.421(3) 128.8 3
N4 H4D S1 0.90 2.65 3.546(4) 174.8 3
N3 H3B S1 0.90 2.60 3.487(4) 167.6 1_554
N3 H3C S1 0.90 2.77 3.648(4) 164.3 3_655
N1 H1C S2 0.90 3.00 3.840(4) 156.8 .

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 1024995'
#######################################################################
#
#                 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_C8H26Mn2N6S4Sn
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H26 Mn2 N6 S4 Sn'
_chemical_formula_weight         563.16

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   9.3435(11)
_cell_length_b                   17.014(2)
_cell_length_c                   12.8984(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1200(10)
_cell_angle_gamma                90.00
_cell_volume                     2004.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8015
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11496
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.62
_reflns_number_total             4527
_reflns_number_gt                4238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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)+(0.0702P)²+1.6977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_number_reflns         4527
_refine_ls_number_parameters     190
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Mn1 Mn 0.55940(17) 0.99314(5) 0.05605(12) 0.02406(17) Uani 1 1 d . . .
Sn1 Sn 0.55388(2) 1.006993(18) 0.30346(2) 0.02895(10) Uani 1 1 d . . .
S4 S 0.35831(18) 0.98735(9) -0.10247(14) 0.0364(3) Uani 1 1 d . . .
Mn2 Mn 0.05823(15) 0.81426(5) 0.43544(11) 0.03926(19) Uani 1 1 d . . .
S3 S 0.54101(19) 1.10783(8) 0.17269(13) 0.0358(3) Uani 1 1 d . . .
S2 S 0.56610(18) 0.89292(8) 0.19660(12) 0.0387(4) Uani 1 1 d . . .
S1 S 0.7542(2) 0.98065(9) -0.04637(15) 0.0377(3) Uani 1 1 d . . .
N2 N -0.1069(8) 0.8317(5) 0.5351(5) 0.0680(19) Uani 1 1 d . . .
H2C H -0.1634 0.8725 0.5048 0.082 Uiso 1 1 calc R . .
N6 N 0.2359(7) 0.7227(4) 0.5035(6) 0.0596(16) Uani 1 1 d . . .
H6C H 0.2614 0.7274 0.5744 0.071 Uiso 1 1 calc R . .
H6D H 0.2011 0.6738 0.4880 0.071 Uiso 1 1 calc R . .
N5 N 0.2187(7) 0.8273(4) 0.3284(5) 0.0489(13) Uani 1 1 d . . .
H5C H 0.2746 0.8702 0.3514 0.059 Uiso 1 1 calc R . .
N4 N -0.0533(7) 0.8981(4) 0.3035(5) 0.0606(16) Uani 1 1 d . . .
H4C H -0.1424 0.8792 0.2737 0.073 Uiso 1 1 calc R . .
H4D H -0.0655 0.9453 0.3318 0.073 Uiso 1 1 calc R . .
N1 N 0.1600(8) 0.9001(4) 0.5657(5) 0.0632(16) Uani 1 1 d . . .
H1C H 0.2572 0.8923 0.5846 0.076 Uiso 1 1 calc R . .
H1D H 0.1440 0.9499 0.5427 0.076 Uiso 1 1 calc R . .
C7 C 0.3149(9) 0.7612(5) 0.3414(6) 0.0588(19) Uani 1 1 d . . .
H7A H 0.4007 0.7741 0.3136 0.071 Uiso 1 1 calc R . .
H7B H 0.2658 0.7174 0.3005 0.071 Uiso 1 1 calc R . .
N3 N -0.1109(9) 0.7194(4) 0.3746(7) 0.081(2) Uani 1 1 d . . .
H3C H -0.1368 0.7216 0.3034 0.097 Uiso 1 1 calc R . .
H3D H -0.0724 0.6716 0.3929 0.097 Uiso 1 1 calc R . .
C3 C -0.2048(9) 0.7651(5) 0.5262(7) 0.066(2) Uani 1 1 d . . .
H3A H -0.2948 0.7815 0.5460 0.079 Uiso 1 1 calc R . .
H3B H -0.1601 0.7249 0.5758 0.079 Uiso 1 1 calc R . .
C4 C -0.2399(8) 0.7315(5) 0.4204(7) 0.063(2) Uani 1 1 d . . .
H4A H -0.3076 0.7662 0.3744 0.076 Uiso 1 1 calc R . .
H4B H -0.2887 0.6815 0.4233 0.076 Uiso 1 1 calc R . .
C8 C 0.3630(8) 0.7362(5) 0.4566(6) 0.0557(17) Uani 1 1 d . . .
H8A H 0.4206 0.6884 0.4607 0.067 Uiso 1 1 calc R . .
H8B H 0.4241 0.7769 0.4961 0.067 Uiso 1 1 calc R . .
C2 C -0.0411(11) 0.8578(7) 0.6398(6) 0.084(3) Uani 1 1 d . . .
H2A H -0.1039 0.8978 0.6600 0.100 Uiso 1 1 calc R . .
H2B H -0.0404 0.8137 0.6877 0.100 Uiso 1 1 calc R . .
C6 C 0.1355(11) 0.8457(5) 0.2237(6) 0.063(2) Uani 1 1 d . . .
H6A H 0.2022 0.8618 0.1793 0.076 Uiso 1 1 calc R . .
H6B H 0.0850 0.7988 0.1927 0.076 Uiso 1 1 calc R . .
C5 C 0.0297(12) 0.9072(7) 0.2245(7) 0.086(3) Uani 1 1 d . . .
H5A H 0.0806 0.9572 0.2351 0.103 Uiso 1 1 calc R . .
H5B H -0.0365 0.9088 0.1557 0.103 Uiso 1 1 calc R . .
C1 C 0.0917(13) 0.8862(12) 0.6559(10) 0.160(8) Uani 1 1 d . . .
H1A H 0.1548 0.8506 0.7037 0.192 Uiso 1 1 calc R . .
H1B H 0.0915 0.9357 0.6930 0.192 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0335(4) 0.0260(4) 0.0124(3) -0.0016(4) 0.0041(3) 0.0017(4)
Sn1 0.03593(18) 0.02825(16) 0.02198(15) 0.0005(2) 0.00453(11) 0.0000(3)
S4 0.0340(7) 0.0444(8) 0.0303(7) -0.0003(6) 0.0054(5) 0.0003(6)
Mn2 0.0334(3) 0.0472(4) 0.0389(4) -0.0017(4) 0.0114(3) 0.0006(4)
S3 0.0519(9) 0.0261(7) 0.0294(7) 0.0024(5) 0.0085(6) -0.0005(5)
S2 0.0567(10) 0.0264(7) 0.0329(7) -0.0020(5) 0.0090(7) -0.0017(6)
S1 0.0329(7) 0.0485(8) 0.0296(7) 0.0014(6) 0.0018(5) -0.0004(6)
N2 0.061(4) 0.093(5) 0.055(4) -0.024(3) 0.023(3) -0.022(4)
N6 0.054(4) 0.065(4) 0.065(4) 0.006(3) 0.026(3) 0.014(3)
N5 0.042(3) 0.056(3) 0.052(3) -0.002(3) 0.017(2) -0.007(2)
N4 0.049(3) 0.063(4) 0.064(4) -0.006(3) 0.000(3) 0.013(3)
N1 0.060(4) 0.066(4) 0.059(4) -0.009(3) 0.004(3) -0.017(3)
C7 0.059(5) 0.064(4) 0.061(5) -0.018(3) 0.031(4) -0.006(3)
N3 0.095(6) 0.052(4) 0.109(6) -0.038(4) 0.052(5) -0.025(4)
C3 0.045(4) 0.073(6) 0.088(6) -0.005(4) 0.032(4) -0.017(4)
C4 0.036(4) 0.056(4) 0.095(6) -0.014(4) 0.010(4) -0.013(3)
C8 0.042(4) 0.060(4) 0.064(4) -0.004(3) 0.010(3) 0.004(3)
C2 0.091(6) 0.130(8) 0.033(4) -0.009(4) 0.022(4) -0.044(6)
C6 0.086(6) 0.074(5) 0.034(3) 0.002(3) 0.019(4) 0.003(4)
C5 0.083(6) 0.127(8) 0.042(4) 0.025(5) -0.002(4) 0.012(6)
C1 0.080(7) 0.31(2) 0.100(9) -0.127(12) 0.032(7) -0.081(11)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 S4 2.471(3) . ?
Mn1 S1 2.473(3) . ?
Mn1 S2 2.480(2) . ?
Mn1 S3 2.492(2) . ?
Mn1 Sn1 3.2111(14) . ?
Mn1 Sn1 3.2476(14) 2_574 ?
Sn1 S3 2.3912(16) . ?
Sn1 S2 2.3970(15) . ?
Sn1 S4 2.3983(18) 2_575 ?
Sn1 S1 2.4038(19) 2_575 ?
Sn1 Mn1 3.2476(14) 2_575 ?
S4 Sn1 2.3983(18) 2_574 ?
Mn2 N2 2.226(6) . ?
Mn2 N5 2.252(6) . ?
Mn2 N1 2.278(6) . ?
Mn2 N3 2.280(7) . ?
Mn2 N4 2.296(7) . ?
Mn2 N6 2.311(6) . ?
S1 Sn1 2.4038(19) 2_574 ?
N2 C2 1.432(10) . ?
N2 C3 1.445(10) . ?
N6 C8 1.460(9) . ?
N5 C7 1.429(10) . ?
N5 C6 1.444(10) . ?
N4 C5 1.413(12) . ?
N1 C1 1.458(15) . ?
C7 C8 1.519(11) . ?
N3 C4 1.464(10) . ?
C3 C4 1.452(12) . ?
C2 C1 1.307(13) . ?
C6 C5 1.440(13) . ?

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
S4 Mn1 S1 94.11(10) . . ?
S4 Mn1 S2 118.39(9) . . ?
S1 Mn1 S2 115.02(8) . . ?
S4 Mn1 S3 113.20(8) . . ?
S1 Mn1 S3 122.80(9) . . ?
S2 Mn1 S3 95.25(9) . . ?
S4 Mn1 Sn1 131.08(8) . . ?
S1 Mn1 Sn1 134.79(8) . . ?
S2 Mn1 Sn1 47.72(5) . . ?
S3 Mn1 Sn1 47.54(5) . . ?
S4 Mn1 Sn1 47.22(5) . 2_574 ?
S1 Mn1 Sn1 47.34(6) . 2_574 ?
S2 Mn1 Sn1 136.51(6) . 2_574 ?
S3 Mn1 Sn1 128.15(6) . 2_574 ?
Sn1 Mn1 Sn1 175.46(3) . 2_574 ?
S3 Sn1 S2 100.18(6) . . ?
S3 Sn1 S4 113.41(6) . 2_575 ?
S2 Sn1 S4 117.18(6) . 2_575 ?
S3 Sn1 S1 114.89(6) . 2_575 ?
S2 Sn1 S1 114.27(6) . 2_575 ?
S4 Sn1 S1 97.82(7) 2_575 2_575 ?
S3 Sn1 Mn1 50.25(4) . . ?
S2 Sn1 Mn1 49.95(4) . . ?
S4 Sn1 Mn1 132.74(4) 2_575 . ?
S1 Sn1 Mn1 129.42(5) 2_575 . ?
S3 Sn1 Mn1 134.11(4) . 2_575 ?
S2 Sn1 Mn1 125.71(4) . 2_575 ?
S4 Sn1 Mn1 49.14(6) 2_575 2_575 ?
S1 Sn1 Mn1 49.16(6) 2_575 2_575 ?
Mn1 Sn1 Mn1 175.39(2) . 2_575 ?
Sn1 S4 Mn1 83.64(7) 2_574 . ?
N2 Mn2 N5 166.5(2) . . ?
N2 Mn2 N1 73.8(3) . . ?
N5 Mn2 N1 99.2(2) . . ?
N2 Mn2 N3 77.2(2) . . ?
N5 Mn2 N3 111.2(2) . . ?
N1 Mn2 N3 149.3(3) . . ?
N2 Mn2 N4 94.8(3) . . ?
N5 Mn2 N4 75.0(2) . . ?
N1 Mn2 N4 101.7(2) . . ?
N3 Mn2 N4 90.6(3) . . ?
N2 Mn2 N6 113.6(3) . . ?
N5 Mn2 N6 77.4(2) . . ?
N1 Mn2 N6 89.8(3) . . ?
N3 Mn2 N6 92.5(2) . . ?
N4 Mn2 N6 151.4(2) . . ?
Sn1 S3 Mn1 82.21(5) . . ?
Sn1 S2 Mn1 82.34(5) . . ?
Sn1 S1 Mn1 83.50(8) 2_574 . ?
C2 N2 C3 117.2(7) . . ?
C2 N2 Mn2 111.9(5) . . ?
C3 N2 Mn2 110.7(5) . . ?
C8 N6 Mn2 108.6(5) . . ?
C7 N5 C6 118.9(6) . . ?
C7 N5 Mn2 109.5(4) . . ?
C6 N5 Mn2 107.3(5) . . ?
C5 N4 Mn2 111.7(5) . . ?
C1 N1 Mn2 107.4(6) . . ?
N5 C7 C8 112.7(6) . . ?
C4 N3 Mn2 109.3(4) . . ?
N2 C3 C4 113.5(7) . . ?
C3 C4 N3 113.1(7) . . ?
N6 C8 C7 110.4(6) . . ?
C1 C2 N2 118.0(8) . . ?
C5 C6 N5 112.7(7) . . ?
N4 C5 C6 114.0(8) . . ?
C2 C1 N1 119.6(8) . . ?

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
S4 Mn1 Sn1 S3 -84.88(9) . . . . ?
S1 Mn1 Sn1 S3 97.26(10) . . . . ?
S2 Mn1 Sn1 S3 -178.32(13) . . . . ?
Sn1 Mn1 Sn1 S3 -18.8(6) 2_574 . . . ?
S4 Mn1 Sn1 S2 93.43(9) . . . . ?
S1 Mn1 Sn1 S2 -84.43(8) . . . . ?
S3 Mn1 Sn1 S2 178.32(13) . . . . ?
Sn1 Mn1 Sn1 S2 159.5(7) 2_574 . . . ?
S4 Mn1 Sn1 S4 1.39(11) . . . 2_575 ?
S1 Mn1 Sn1 S4 -176.47(8) . . . 2_575 ?
S2 Mn1 Sn1 S4 -92.04(8) . . . 2_575 ?
S3 Mn1 Sn1 S4 86.27(8) . . . 2_575 ?
Sn1 Mn1 Sn1 S4 67.5(6) 2_574 . . 2_575 ?
S4 Mn1 Sn1 S1 -176.32(8) . . . 2_575 ?
S1 Mn1 Sn1 S1 5.82(11) . . . 2_575 ?
S2 Mn1 Sn1 S1 90.25(8) . . . 2_575 ?
S3 Mn1 Sn1 S1 -91.44(8) . . . 2_575 ?
Sn1 Mn1 Sn1 S1 -110.3(6) 2_574 . . 2_575 ?
S4 Mn1 Sn1 Mn1 113.5(6) . . . 2_575 ?
S1 Mn1 Sn1 Mn1 -64.3(6) . . . 2_575 ?
S2 Mn1 Sn1 Mn1 20.1(6) . . . 2_575 ?
S3 Mn1 Sn1 Mn1 -161.6(6) . . . 2_575 ?
Sn1 Mn1 Sn1 Mn1 179.60(19) 2_574 . . 2_575 ?
S1 Mn1 S4 Sn1 -7.18(5) . . . 2_574 ?
S2 Mn1 S4 Sn1 -128.57(8) . . . 2_574 ?
S3 Mn1 S4 Sn1 121.27(9) . . . 2_574 ?
Sn1 Mn1 S4 Sn1 174.35(4) . . . 2_574 ?
S2 Sn1 S3 Mn1 -1.31(10) . . . . ?
S4 Sn1 S3 Mn1 -127.00(6) 2_575 . . . ?
S1 Sn1 S3 Mn1 121.63(6) 2_575 . . . ?
Mn1 Sn1 S3 Mn1 177.97(7) 2_575 . . . ?
S4 Mn1 S3 Sn1 125.23(8) . . . . ?
S1 Mn1 S3 Sn1 -123.12(10) . . . . ?
S2 Mn1 S3 Sn1 1.25(9) . . . . ?
Sn1 Mn1 S3 Sn1 178.14(6) 2_574 . . . ?
S3 Sn1 S2 Mn1 1.32(10) . . . . ?
S4 Sn1 S2 Mn1 124.41(6) 2_575 . . . ?
S1 Sn1 S2 Mn1 -122.06(7) 2_575 . . . ?
Mn1 Sn1 S2 Mn1 -178.05(7) 2_575 . . . ?
S4 Mn1 S2 Sn1 -121.20(8) . . . . ?
S1 Mn1 S2 Sn1 128.78(8) . . . . ?
S3 Mn1 S2 Sn1 -1.25(9) . . . . ?
Sn1 Mn1 S2 Sn1 -177.69(8) 2_574 . . . ?
S4 Mn1 S1 Sn1 7.16(5) . . . 2_574 ?
S2 Mn1 S1 Sn1 131.19(8) . . . 2_574 ?
S3 Mn1 S1 Sn1 -113.92(11) . . . 2_574 ?
Sn1 Mn1 S1 Sn1 -174.46(4) . . . 2_574 ?
N5 Mn2 N2 C2 -83.4(15) . . . . ?
N1 Mn2 N2 C2 -23.0(7) . . . . ?
N3 Mn2 N2 C2 146.7(7) . . . . ?
N4 Mn2 N2 C2 -123.8(7) . . . . ?
N6 Mn2 N2 C2 59.6(7) . . . . ?
N5 Mn2 N2 C3 143.8(10) . . . . ?
N1 Mn2 N2 C3 -155.7(7) . . . . ?
N3 Mn2 N2 C3 13.9(6) . . . . ?
N4 Mn2 N2 C3 103.5(6) . . . . ?
N6 Mn2 N2 C3 -73.2(6) . . . . ?
N2 Mn2 N6 C8 -159.5(5) . . . . ?
N5 Mn2 N6 C8 12.2(5) . . . . ?
N1 Mn2 N6 C8 -87.3(5) . . . . ?
N3 Mn2 N6 C8 123.4(5) . . . . ?
N4 Mn2 N6 C8 27.5(8) . . . . ?
N2 Mn2 N5 C7 160.9(10) . . . . ?
N1 Mn2 N5 C7 103.1(5) . . . . ?
N3 Mn2 N5 C7 -72.5(5) . . . . ?
N4 Mn2 N5 C7 -157.2(5) . . . . ?
N6 Mn2 N5 C7 15.3(5) . . . . ?
N2 Mn2 N5 C6 -68.8(13) . . . . ?
N1 Mn2 N5 C6 -126.7(5) . . . . ?
N3 Mn2 N5 C6 57.8(6) . . . . ?
N4 Mn2 N5 C6 -26.9(5) . . . . ?
N6 Mn2 N5 C6 145.6(5) . . . . ?
N2 Mn2 N4 C5 175.8(7) . . . . ?
N5 Mn2 N4 C5 4.8(7) . . . . ?
N1 Mn2 N4 C5 101.3(7) . . . . ?
N3 Mn2 N4 C5 -107.0(7) . . . . ?
N6 Mn2 N4 C5 -10.6(10) . . . . ?
N2 Mn2 N1 C1 25.4(9) . . . . ?
N5 Mn2 N1 C1 -166.5(9) . . . . ?
N3 Mn2 N1 C1 5.4(12) . . . . ?
N4 Mn2 N1 C1 117.1(9) . . . . ?
N6 Mn2 N1 C1 -89.3(9) . . . . ?
C6 N5 C7 C8 -164.7(7) . . . . ?
Mn2 N5 C7 C8 -41.0(7) . . . . ?
N2 Mn2 N3 C4 9.4(6) . . . . ?
N5 Mn2 N3 C4 -159.5(6) . . . . ?
N1 Mn2 N3 C4 29.1(10) . . . . ?
N4 Mn2 N3 C4 -85.4(6) . . . . ?
N6 Mn2 N3 C4 123.0(6) . . . . ?
C2 N2 C3 C4 -166.7(9) . . . . ?
Mn2 N2 C3 C4 -36.7(9) . . . . ?
N2 C3 C4 N3 47.1(11) . . . . ?
Mn2 N3 C4 C3 -32.1(9) . . . . ?
Mn2 N6 C8 C7 -36.7(7) . . . . ?
N5 C7 C8 N6 54.0(8) . . . . ?
C3 N2 C2 C1 146.1(14) . . . . ?
Mn2 N2 C2 C1 16.7(16) . . . . ?
C7 N5 C6 C5 172.4(8) . . . . ?
Mn2 N5 C6 C5 47.6(9) . . . . ?
Mn2 N4 C5 C6 19.2(11) . . . . ?
N5 C6 C5 N4 -46.0(12) . . . . ?
N2 C2 C1 N1 8(2) . . . . ?
Mn2 N1 C1 C2 -27.4(19) . . . . ?

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
N2 H2C S1 0.91 2.66 3.523(9) 159.5 2_475
N6 H6D S1 0.90 2.73 3.529(7) 148.9 4_465
N5 H5C S4 0.91 2.58 3.457(6) 162.7 2_575
N4 H4C S2 0.90 2.71 3.535(6) 153.6 1_455
N4 H4D S1 0.90 2.83 3.564(7) 139.8 2_475
N1 H1C S3 0.90 2.66 3.540(7) 167.5 2_575
N3 H3D S4 0.90 2.78 3.546(7) 143.2 4_465

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.071
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 1024996'
