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

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

data_sfs
_database_code_depnum_ccdc_archive 'CCDC 1485579'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            SnFeSeCN
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 Fe N5 Se7 Sn3'
_chemical_formula_sum            'C8 Fe N5 Se7 Sn3'
_chemical_formula_weight         1130.83

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_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'

_cell_length_a                   12.4958(3)
_cell_length_b                   13.7745(3)
_cell_length_c                   14.0233(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2413.74(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5265
_cell_measurement_theta_min      3.2430
_cell_measurement_theta_max      39.4670

_exptl_crystal_description       square
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_exptl_absorpt_coefficient_mu    14.215
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_T_max  0.241
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8749
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.2430
_diffrn_reflns_theta_max         29.4670
_reflns_number_total             6706
_reflns_number_gt                3908
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0360P)²+46.4112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.993(19)
_refine_ls_number_reflns         4190
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.61181(12) 0.42498(12) -0.10253(10) 0.0322(3) Uani 1 1 d . . .
Sn1 Sn 0.78107(7) 0.43478(7) -0.00468(6) 0.0241(2) Uani 1 1 d . . .
Sn2 Sn 0.84262(7) 0.23366(6) 0.14164(6) 0.0235(2) Uani 1 1 d . . .
Sn3 Sn 0.79807(8) 0.46207(7) 0.27125(6) 0.0297(2) Uani 1 1 d . . .
Se4 Se 0.92061(11) 0.29782(10) -0.01394(9) 0.0250(3) Uani 1 1 d . . .
Se5 Se 0.81754(11) 0.56506(10) 0.12278(9) 0.0248(3) Uani 1 1 d . . .
Se6 Se 0.93737(11) 0.32653(10) 0.27595(10) 0.0273(3) Uani 1 1 d . . .
Se7 Se 0.87351(11) 0.55023(11) -0.13507(10) 0.0321(3) Uani 1 1 d . . .
Se1 Se 0.66931(11) 0.32799(10) 0.13721(10) 0.0267(3) Uani 1 1 d . . .
Se3 Se 0.82437(13) 0.05907(10) 0.16448(10) 0.0325(3) Uani 1 1 d . . .
Fe11 Fe 0.70537(15) 0.05328(15) 0.32656(14) 0.0274(4) Uani 1 1 d . . .
N3 N 0.8410(9) -0.0361(8) 0.3777(8) 0.031(3) Uani 1 1 d . . .
N5 N 0.7948(9) 0.1583(9) 0.4215(9) 0.030(3) Uani 1 1 d . . .
N1 N 0.5702(11) 0.1148(10) 0.2469(10) 0.044(3) Uani 1 1 d . . .
N2 N 0.5864(10) 0.0840(10) 0.4449(9) 0.040(3) Uani 1 1 d . . .
N4 N 0.6448(12) -0.1002(10) 0.2997(11) 0.048(4) Uani 1 1 d . . .
C5 C 0.9024(13) 0.1151(11) 0.4428(12) 0.037(4) Uani 1 1 d . . .
C7 C 0.7414(14) -0.1665(11) 0.3021(12) 0.040(4) Uani 1 1 d . . .
C8 C 0.8086(13) -0.1397(11) 0.3888(11) 0.037(4) Uani 1 1 d . . .
C6 C 0.8909(13) 0.0063(11) 0.4609(12) 0.038(4) Uani 1 1 d . . .
C1 C 0.4857(14) 0.1552(15) 0.3108(15) 0.055(5) Uani 1 1 d . . .
C3 C 0.6187(14) 0.1763(13) 0.4937(14) 0.051(4) Uani 1 1 d . . .
C2 C 0.4780(12) 0.0942(15) 0.4018(14) 0.051(5) Uani 1 1 d . . .
C4 C 0.7359(15) 0.1749(14) 0.5118(13) 0.050(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se2 Sn1 2.5247(16) . ?
Se2 Sn3 2.6118(17) 2_664 ?
Sn1 Se4 2.5722(16) . ?
Sn1 Se5 2.5735(16) . ?
Sn1 Se7 2.6846(16) . ?
Sn1 Se1 2.8414(16) . ?
Sn2 Se3 2.4367(17) . ?
Sn2 Se1 2.5263(16) . ?
Sn2 Se4 2.5478(15) . ?
Sn2 Se6 2.5662(16) . ?
Sn3 Se7 2.5202(17) 2_665 ?
Sn3 Se5 2.5312(15) . ?
Sn3 Se6 2.5534(17) . ?
Sn3 Se2 2.6118(18) 2_665 ?
Se7 Sn3 2.5202(17) 2_664 ?
Se3 Fe11 2.717(2) . ?
Fe11 N1 2.195(14) . ?
Fe11 N3 2.215(12) . ?
Fe11 N5 2.262(12) . ?
Fe11 N2 2.268(13) . ?
Fe11 N4 2.277(14) . ?
N3 C6 1.446(19) . ?
N3 C8 1.491(18) . ?
N5 C5 1.501(19) . ?
N5 C4 1.48(2) . ?
N1 C1 1.49(2) . ?
N2 C3 1.50(2) . ?
N2 C2 1.49(2) . ?
N4 C7 1.51(2) . ?
C5 C6 1.53(2) . ?
C7 C8 1.52(2) . ?
C1 C2 1.53(3) . ?
C3 C4 1.49(3) . ?

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
Sn1 Se2 Sn3 88.59(5) . 2_664 ?
Se2 Sn1 Se4 120.08(6) . . ?
Se2 Sn1 Se5 124.27(6) . . ?
Se4 Sn1 Se5 115.25(5) . . ?
Se2 Sn1 Se7 91.26(5) . . ?
Se4 Sn1 Se7 96.22(5) . . ?
Se5 Sn1 Se7 89.07(5) . . ?
Se2 Sn1 Se1 86.63(5) . . ?
Se4 Sn1 Se1 89.36(5) . . ?
Se5 Sn1 Se1 87.80(5) . . ?
Se7 Sn1 Se1 174.36(6) . . ?
Se3 Sn2 Se1 115.51(6) . . ?
Se3 Sn2 Se4 119.38(6) . . ?
Se1 Sn2 Se4 97.38(5) . . ?
Se3 Sn2 Se6 116.02(6) . . ?
Se1 Sn2 Se6 99.04(5) . . ?
Se4 Sn2 Se6 106.21(5) . . ?
Se7 Sn3 Se5 123.25(6) 2_665 . ?
Se7 Sn3 Se6 121.15(6) 2_665 . ?
Se5 Sn3 Se6 111.44(5) . . ?
Se7 Sn3 Se2 93.07(5) 2_665 2_665 ?
Se5 Sn3 Se2 100.50(6) . 2_665 ?
Se6 Sn3 Se2 97.13(6) . 2_665 ?
Sn2 Se4 Sn1 87.24(5) . . ?
Sn3 Se5 Sn1 99.41(5) . . ?
Sn3 Se6 Sn2 91.78(5) . . ?
Sn3 Se7 Sn1 87.08(5) 2_664 . ?
Sn2 Se1 Sn1 82.08(5) . . ?
Sn2 Se3 Fe11 100.96(7) . . ?
N1 Fe11 N3 165.6(5) . . ?
N1 Fe11 N5 115.6(5) . . ?
N3 Fe11 N5 77.7(4) . . ?
N1 Fe11 N2 78.2(5) . . ?
N3 Fe11 N2 111.6(5) . . ?
N5 Fe11 N2 76.9(4) . . ?
N1 Fe11 N4 91.1(5) . . ?
N3 Fe11 N4 78.0(5) . . ?
N5 Fe11 N4 148.8(5) . . ?
N2 Fe11 N4 94.4(5) . . ?
N1 Fe11 Se3 89.1(4) . . ?
N3 Fe11 Se3 82.4(3) . . ?
N5 Fe11 Se3 101.7(3) . . ?
N2 Fe11 Se3 164.9(4) . . ?
N4 Fe11 Se3 94.1(4) . . ?
C6 N3 C8 114.8(12) . . ?
C6 N3 Fe11 111.5(9) . . ?
C8 N3 Fe11 110.9(9) . . ?
C5 N5 C4 109.6(13) . . ?
C5 N5 Fe11 107.8(9) . . ?
C4 N5 Fe11 110.8(10) . . ?
C1 N1 Fe11 112.5(11) . . ?
C3 N2 C2 110.5(14) . . ?
C3 N2 Fe11 108.4(10) . . ?
C2 N2 Fe11 108.4(10) . . ?
C7 N4 Fe11 106.9(10) . . ?
N5 C5 C6 109.7(12) . . ?
N4 C7 C8 108.1(13) . . ?
N3 C8 C7 107.4(12) . . ?
N3 C6 C5 107.7(13) . . ?
N1 C1 C2 109.9(15) . . ?
N2 C3 C4 109.4(15) . . ?
N2 C2 C1 109.5(13) . . ?
C3 C4 N5 110.2(15) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.147
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ss-1
_database_code_depnum_ccdc_archive 'CCDC 1538149'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 N4 Se6 Sn2'
_chemical_formula_sum            'C20 N4 Se6 Sn2'
_chemical_formula_weight         1007.42

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.3277(4)
_cell_length_b                   10.2808(4)
_cell_length_c                   15.7823(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.725(4)
_cell_angle_gamma                90
_cell_volume                     1664.18(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5316
_cell_measurement_theta_min      2.805
_cell_measurement_theta_max      31.027

_exptl_crystal_description       rodlike
_exptl_crystal_colour            deep-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_F_000             904.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.075
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10579
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.805
_diffrn_reflns_theta_max         31.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5316
_reflns_number_gt                3740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+1.6060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5316
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.2305(6) 0.9921(7) 0.1657(4) 0.0364(14) Uani 1 1 d . . . . .
C8 C 0.2472(6) 0.8606(7) 0.2091(4) 0.0349(14) Uani 1 1 d . . . . .
C9 C 0.2474(5) 0.9797(5) 0.0722(4) 0.0252(11) Uani 1 1 d . . . . .
Sn1 Sn 0.05385(3) 0.34167(4) 0.02519(2) 0.02237(12) Uani 1 1 d . . . . .
Se2 Se 0.06968(6) 0.55652(6) 0.11000(3) 0.02850(15) Uani 1 1 d . . . . .
Se3 Se -0.08682(6) 0.18547(6) 0.08943(4) 0.02792(15) Uani 1 1 d . . . . .
Se4 Se 0.27553(6) 0.27683(6) -0.00157(4) 0.03212(16) Uani 1 1 d . . . . .
C1 C 0.2744(5) 0.5423(5) 0.8739(3) 0.0225(11) Uani 1 1 d . . . . .
C5 C 0.2407(7) 0.4880(7) 0.7866(4) 0.0407(15) Uani 1 1 d . . . . .
N1 N 0.3979(7) 0.6439(7) 0.7319(4) 0.0558(18) Uani 1 1 d . . . . .
C2 C 0.4123(6) 0.5949(7) 0.8891(4) 0.0380(15) Uani 1 1 d . . . . .
C4 C 0.2596(7) 0.5909(7) 0.7184(4) 0.0396(15) Uani 1 1 d . . . . .
C3 C 0.4315(7) 0.6985(7) 0.8224(4) 0.0411(16) Uani 1 1 d . . . . .
N2 N 0.3949(7) 0.7926(8) 0.1032(5) 0.0616(19) Uani 1 1 d . . . . .
C11 C 0.3770(7) 0.8011(8) 0.1989(5) 0.0454(17) Uani 1 1 d . . . . .
C10 C 0.3791(7) 0.9235(7) 0.0610(4) 0.0427(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C7 C8 1.516(9) . ?
C7 C9 1.511(8) . ?
C8 C11 1.499(9) . ?
C9 C10 1.507(9) . ?
Sn1 Se3 2.4622(6) . ?
Sn1 Se4 2.4679(7) . ?
Sn1 Se2 2.5764(7) 3_565 ?
Sn1 Se2 2.5780(7) . ?
Se2 Sn1 2.5764(7) 3_565 ?
C1 C5 1.490(9) . ?
C1 C2 1.516(8) . ?
C5 C4 1.538(9) . ?
N1 C4 1.521(10) . ?
N1 C3 1.536(10) . ?
C2 C3 1.527(9) . ?
N2 C10 1.502(10) . ?
N2 C11 1.545(10) . ?

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
C8 C7 C9 110.2(5) . . ?
C11 C8 C7 111.8(5) . . ?
C10 C9 C7 110.9(5) . . ?
Se3 Sn1 Se4 119.88(2) . . ?
Se3 Sn1 Se2 110.31(2) . 3_565 ?
Se4 Sn1 Se2 110.33(2) . 3_565 ?
Se3 Sn1 Se2 110.46(2) . . ?
Se4 Sn1 Se2 108.46(2) . . ?
Se2 Sn1 Se2 94.42(2) 3_565 . ?
Sn1 Se2 Sn1 85.58(2) 3_565 . ?
C5 C1 C2 113.2(4) . . ?
C1 C5 C4 110.8(5) . . ?
C4 N1 C3 111.5(5) . . ?
C1 C2 C3 109.6(5) . . ?
C5 C4 N1 110.0(6) . . ?
C2 C3 N1 110.7(6) . . ?
C10 N2 C11 111.3(6) . . ?
C8 C11 N2 109.8(6) . . ?
C9 C10 N2 110.1(5) . . ?

_refine_diff_density_max         1.225
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.199

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

data_dd_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1538151'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 N8 Se28 Sn12'
_chemical_formula_sum            'C28 N8 Se28 Sn12'
_chemical_formula_weight         4083.76

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

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

_cell_length_a                   13.4435(4)
_cell_length_b                   24.4817(6)
_cell_length_c                   14.4494(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4755.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10633
_cell_measurement_theta_min      2.819
_cell_measurement_theta_max      30.946

_exptl_crystal_description       cubic
_exptl_crystal_colour            deep-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.852
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    13.831
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10633
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.819
_diffrn_reflns_theta_max         30.946
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_point_group_measured_fraction_full 0.839
_reflns_number_total             7826
_reflns_number_gt                4963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.525
_reflns_Friedel_fraction_max     0.507
_reflns_Friedel_fraction_full    0.665

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+71.4686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.439(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5549
_refine_ls_number_parameters     184
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_restrained_S_all      0.760
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C18 C 0.155(3) 0.2822(16) 0.575(3) 0.129(12) Uani 1 1 d . U . . .
C16 C 0.2263(15) 0.3360(8) 0.4594(17) 0.064(6) Uani 1 1 d . . . . .
C13 C 0.313(3) 0.2686(8) 0.3697(19) 0.086(8) Uani 1 1 d . . . . .
N2 N 0.2508(14) 0.2851(6) 0.4416(12) 0.061(4) Uani 1 1 d . . . . .
Sn1 Sn 0.0000 0.18859(4) 0.20144(8) 0.0203(2) Uani 1 2 d S T P . .
Sn2 Sn 0.0000 0.33768(4) 0.18772(8) 0.0207(2) Uani 1 2 d S T P . .
Sn3 Sn 0.13681(5) 0.47059(3) 0.18548(6) 0.02123(16) Uani 1 1 d . . . . .
Sn4 Sn 0.13787(5) 0.05554(3) 0.20141(6) 0.01986(16) Uani 1 1 d . . . . .
Se6 Se 0.0000 0.42683(7) 0.30523(14) 0.0286(4) Uani 1 2 d S T P . .
Se2 Se 0.0000 0.09975(7) 0.08350(13) 0.0278(4) Uani 1 2 d S T P . .
Se1 Se 0.0000 -0.00242(7) 0.27434(14) 0.0295(4) Uani 1 2 d S T P . .
Se3 Se 0.16062(9) 0.15005(5) 0.27206(10) 0.0290(3) Uani 1 1 d . . . . .
Se10 Se 0.0000 0.25406(8) 0.06914(14) 0.0359(5) Uani 1 2 d S T P . .
Se8 Se 0.27352(10) 0.51170(5) 0.06809(9) 0.0304(3) Uani 1 1 d . . . . .
Se4 Se 0.0000 0.27241(7) 0.32226(13) 0.0289(4) Uani 1 2 d S T P . .
Se9 Se 0.22697(9) 0.51293(5) 0.32042(9) 0.0302(3) Uani 1 1 d . . . . .
Se5 Se 0.15933(9) 0.37615(5) 0.11499(11) 0.0320(3) Uani 1 1 d . . . . .
Se7 Se 0.0000 0.52404(7) 0.10305(14) 0.0314(4) Uani 1 2 d S T P . .
C15 C 0.3422(16) 0.3684(9) 0.338(2) 0.084(8) Uani 1 1 d . . . . .
C17 C 0.1535(18) 0.3399(9) 0.537(2) 0.089(8) Uani 1 1 d . . . . .
N3 N 0.2650(13) 0.3770(6) 0.4119(15) 0.072(5) Uani 1 1 d . . . . .
C19 C 0.2020(18) 0.2450(8) 0.5032(19) 0.072(6) Uani 1 1 d . . . . .
C14 C 0.343(3) 0.310(2) 0.301(3) 0.165(16) Uani 1 1 d . U . . .


_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
C18 C17 1.51(4) . ?
C18 C19 1.52(4) . ?
C16 N2 1.31(2) . ?
C16 N3 1.32(2) . ?
C16 C17 1.50(4) . ?
C13 N2 1.39(4) . ?
C13 C14 1.48(5) . ?
N2 C19 1.48(3) . ?
Sn1 Se10 2.495(2) . ?
Sn1 Se3 2.5678(13) 4 ?
Sn1 Se3 2.5679(13) . ?
Sn1 Se4 2.694(2) . ?
Sn1 Se2 2.763(2) . ?
Sn2 Se4 2.516(2) . ?
Sn2 Se5 2.5650(14) 4 ?
Sn2 Se5 2.5651(14) . ?
Sn2 Se10 2.670(2) . ?
Sn3 Se9 2.5191(15) . ?
Sn3 Se5 2.5444(14) . ?
Sn3 Se7 2.5522(15) . ?
Sn3 Se8 2.6958(15) . ?
Sn3 Se6 2.7431(16) . ?
Sn4 Se8 2.5064(15) 8_545 ?
Sn4 Se3 2.5475(14) . ?
Sn4 Se1 2.5610(14) . ?
Sn4 Se9 2.7105(15) 8_545 ?
Sn4 Se2 2.7403(16) . ?
Se6 Sn3 2.7431(16) 4 ?
Se2 Sn4 2.7404(16) 4 ?
Se1 Sn4 2.5610(14) 4 ?
Se8 Sn4 2.5065(15) 8 ?
Se9 Sn4 2.7105(15) 8 ?
Se7 Sn3 2.5522(15) 4 ?
C15 N3 1.50(3) . ?
C15 C14 1.52(5) . ?

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
C17 C18 C19 109(3) . . ?
N2 C16 N3 121(2) . . ?
N2 C16 C17 111.8(19) . . ?
N3 C16 C17 127(2) . . ?
N2 C13 C14 118(2) . . ?
C16 N2 C13 124.7(19) . . ?
C16 N2 C19 114(2) . . ?
C13 N2 C19 121.5(16) . . ?
Se10 Sn1 Se3 122.72(4) . 4 ?
Se10 Sn1 Se3 122.72(4) . . ?
Se3 Sn1 Se3 114.46(8) 4 . ?
Se10 Sn1 Se4 90.41(6) . . ?
Se3 Sn1 Se4 91.28(5) 4 . ?
Se3 Sn1 Se4 91.28(5) . . ?
Se10 Sn1 Se2 91.90(7) . . ?
Se3 Sn1 Se2 87.47(4) 4 . ?
Se3 Sn1 Se2 87.47(4) . . ?
Se4 Sn1 Se2 177.69(7) . . ?
Se4 Sn2 Se5 123.35(4) . 4 ?
Se4 Sn2 Se5 123.35(4) . . ?
Se5 Sn2 Se5 113.24(8) 4 . ?
Se4 Sn2 Se10 90.51(6) . . ?
Se5 Sn2 Se10 91.07(5) 4 . ?
Se5 Sn2 Se10 91.07(5) . . ?
Se9 Sn3 Se5 128.79(5) . . ?
Se9 Sn3 Se7 119.80(6) . . ?
Se5 Sn3 Se7 111.40(7) . . ?
Se9 Sn3 Se8 90.31(4) . . ?
Se5 Sn3 Se8 90.36(5) . . ?
Se7 Sn3 Se8 90.36(5) . . ?
Se9 Sn3 Se6 89.71(5) . . ?
Se5 Sn3 Se6 88.71(5) . . ?
Se7 Sn3 Se6 90.65(5) . . ?
Se8 Sn3 Se6 178.82(5) . . ?
Se8 Sn4 Se3 129.78(5) 8_545 . ?
Se8 Sn4 Se1 115.02(6) 8_545 . ?
Se3 Sn4 Se1 115.16(6) . . ?
Se8 Sn4 Se9 90.24(4) 8_545 8_545 ?
Se3 Sn4 Se9 90.85(5) . 8_545 ?
Se1 Sn4 Se9 90.62(5) . 8_545 ?
Se8 Sn4 Se2 90.73(5) 8_545 . ?
Se3 Sn4 Se2 88.37(5) . . ?
Se1 Sn4 Se2 89.15(5) . . ?
Se9 Sn4 Se2 179.01(6) 8_545 . ?
Sn3 Se6 Sn3 84.21(6) 4 . ?
Sn4 Se2 Sn4 85.12(6) . 4 ?
Sn4 Se2 Sn1 85.84(5) . . ?
Sn4 Se2 Sn1 85.84(5) 4 . ?
Sn4 Se1 Sn4 92.72(7) . 4 ?
Sn4 Se3 Sn1 94.22(5) . . ?
Sn1 Se10 Sn2 90.05(7) . . ?
Sn4 Se8 Sn3 90.02(5) 8 . ?
Sn2 Se4 Sn1 89.03(7) . . ?
Sn3 Se9 Sn4 89.42(5) . 8 ?
Sn3 Se5 Sn2 94.03(5) . . ?
Sn3 Se7 Sn3 92.22(7) 4 . ?
N3 C15 C14 113(2) . . ?
C16 C17 C18 102(2) . . ?
C16 N3 C15 122.2(17) . . ?
N2 C19 C18 101(2) . . ?
C13 C14 C15 114(3) . . ?

_refine_diff_density_max         1.498
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.205



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

data_C
_database_code_depnum_ccdc_archive 'CCDC 1538150'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Fe N6 Se3 Sn'
_chemical_formula_sum            'C6 Fe N6 Se3 Sn'
_chemical_formula_weight         567.56

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.5062(9)
_cell_length_b                   11.8662(7)
_cell_length_c                   19.0966(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3513.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.377
_cell_measurement_theta_max      0.655

_exptl_crystal_description       piece
_exptl_crystal_colour            deepred
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    8.450
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42221
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4064
_reflns_number_gt                3162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+42.7295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4057
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.217
_refine_ls_shift/su_mean         0.023

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N12 N 0.9175(12) 0.4841(17) 0.2837(10) 0.053(5) Uani 0.5 1 d . . P . .
N11 N 0.8404(9) 0.4903(11) 0.3084(7) 0.023(3) Uani 0.5 1 d . . P . .
N10 N 1.0115(14) 0.7290(18) 0.3031(11) 0.061(5) Uani 0.5 1 d . . P . .
N8 N 0.8065(14) 0.680(2) 0.2834(11) 0.067(6) Uani 0.5 1 d . . P . .
N13 N 0.8803(14) 0.7547(16) 0.4324(10) 0.057(5) Uani 0.5 1 d . . P . .
N15 N 0.8207(13) 0.5303(16) 0.4276(10) 0.054(5) Uani 0.5 1 d . . P . .
N9 N 1.0359(9) 0.5306(10) 0.3378(7) 0.021(3) Uani 0.5 1 d . . P . .
N14 N 0.8987(7) 0.5671(10) 0.4641(7) 0.016(2) Uani 0.5 1 d . . P . .
Sn1 Sn 0.04387(4) 0.57969(4) 0.06961(3) 0.02176(16) Uani 1 1 d . . . . .
Se6 Se 0.04182(7) 0.78622(7) 0.07731(5) 0.0350(2) Uani 1 1 d . . . . .
Se3 Se -0.10655(6) 0.49879(8) 0.04530(5) 0.0297(2) Uani 1 1 d . . . . .
Se5 Se 0.11405(6) 0.49611(7) 0.17336(4) 0.0293(2) Uani 1 1 d . . . . .
Fe5 Fe 0.91367(8) 0.62625(10) 0.35647(6) 0.0256(3) Uani 1 1 d . . . . .
C5 C 0.8411(7) 0.5024(9) 0.2337(6) 0.047(3) Uani 1 1 d . . . . .
C4 C 0.8116(6) 0.5978(8) 0.4898(5) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.7971(6) 0.7199(8) 0.4686(5) 0.037(2) Uani 1 1 d . . . . .
C2 C 1.0940(6) 0.7195(8) 0.3484(6) 0.041(2) Uani 1 1 d . . . . .
C1 C 1.1074(6) 0.5995(9) 0.3706(6) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.8306(7) 0.6249(10) 0.2160(5) 0.049(3) Uani 1 1 d . . . . .
N3 N 1.0110(8) 0.7551(10) 0.3815(6) 0.016(2) Uani 0.5 1 d . . P . .
N16 N 0.9065(8) 0.6954(11) 0.2466(7) 0.022(3) Uani 0.5 1 d . . P . .
N1 N 0.8013(8) 0.7287(11) 0.3892(7) 0.021(3) Uani 0.5 1 d . . P . .
N5 N 1.0279(13) 0.5722(16) 0.4099(14) 0.061(6) Uani 0.5 1 d . . P . .


_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
N12 C5 1.54(2) . ?
N12 Fe5 2.186(19) . ?
N11 C5 1.434(17) . ?
N11 Fe5 2.176(12) . ?
N10 C2 1.55(2) . ?
N10 Fe5 2.20(2) . ?
N8 C6 1.49(2) . ?
N8 Fe5 2.26(2) . ?
N13 C3 1.52(2) . ?
N13 Fe5 2.167(19) . ?
N15 C4 1.44(2) . ?
N15 Fe5 2.285(19) . ?
N9 C1 1.513(17) . ?
N9 Fe5 2.238(12) . ?
N14 C4 1.481(14) . ?
N14 Fe5 2.185(12) . ?
Sn1 Se6 2.4553(10) . ?
Sn1 Se5 2.4684(10) . ?
Sn1 Se3 2.5647(10) . ?
Sn1 Se3 2.5744(10) 5_565 ?
Se3 Sn1 2.5744(10) 5_565 ?
Fe5 N5 2.14(2) . ?
Fe5 N3 2.200(12) . ?
Fe5 N1 2.214(12) . ?
Fe5 N16 2.256(13) . ?
C5 C6 1.501(17) . ?
C4 C3 1.520(13) . ?
C3 N1 1.522(16) . ?
C2 C1 1.501(14) . ?
C2 N3 1.495(15) . ?
C1 N5 1.48(2) . ?
C6 N16 1.557(17) . ?

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
C5 N12 Fe5 105.4(10) . . ?
C5 N11 Fe5 110.0(8) . . ?
C2 N10 Fe5 105.8(11) . . ?
C6 N8 Fe5 103.1(12) . . ?
C3 N13 Fe5 108.4(10) . . ?
C4 N15 Fe5 105.9(10) . . ?
C1 N9 Fe5 106.3(7) . . ?
C4 N14 Fe5 109.2(7) . . ?
Se6 Sn1 Se5 111.02(4) . . ?
Se6 Sn1 Se3 111.88(4) . . ?
Se5 Sn1 Se3 113.32(4) . . ?
Se6 Sn1 Se3 114.64(4) . 5_565 ?
Se5 Sn1 Se3 111.87(4) . 5_565 ?
Se3 Sn1 Se3 93.07(3) . 5_565 ?
Sn1 Se3 Sn1 86.92(3) . 5_565 ?
N10 Fe5 N5 79.4(8) . . ?
N10 Fe5 N11 125.2(7) . . ?
N5 Fe5 N11 114.2(6) . . ?
N10 Fe5 N14 133.4(7) . . ?
N5 Fe5 N14 62.9(7) . . ?
N11 Fe5 N14 95.9(5) . . ?
N10 Fe5 N13 94.8(7) . . ?
N5 Fe5 N13 95.1(9) . . ?
N11 Fe5 N13 132.8(6) . . ?
N14 Fe5 N13 64.6(6) . . ?
N10 Fe5 N3 40.7(7) . . ?
N5 Fe5 N3 62.5(6) . . ?
N11 Fe5 N3 164.7(5) . . ?
N14 Fe5 N3 95.3(4) . . ?
N13 Fe5 N3 61.9(6) . . ?
N10 Fe5 N12 96.6(8) . . ?
N5 Fe5 N12 92.8(8) . . ?
N11 Fe5 N12 34.3(6) . . ?
N14 Fe5 N12 110.7(6) . . ?
N13 Fe5 N12 167.1(7) . . ?
N3 Fe5 N12 131.0(6) . . ?
N10 Fe5 N1 111.7(6) . . ?
N5 Fe5 N1 132.9(7) . . ?
N11 Fe5 N1 96.6(5) . . ?
N14 Fe5 N1 80.1(4) . . ?
N13 Fe5 N1 40.3(7) . . ?
N3 Fe5 N1 95.6(5) . . ?
N12 Fe5 N1 128.6(6) . . ?
N10 Fe5 N16 53.2(7) . . ?
N5 Fe5 N16 126.3(7) . . ?
N11 Fe5 N16 81.4(5) . . ?
N14 Fe5 N16 170.7(4) . . ?
N13 Fe5 N16 110.8(7) . . ?
N3 Fe5 N16 89.0(5) . . ?
N12 Fe5 N16 72.0(6) . . ?
N1 Fe5 N16 91.4(5) . . ?
N10 Fe5 N9 67.8(6) . . ?
N5 Fe5 N9 39.1(7) . . ?
N11 Fe5 N9 90.0(5) . . ?
N14 Fe5 N9 94.4(4) . . ?
N13 Fe5 N9 131.7(7) . . ?
N3 Fe5 N9 78.8(5) . . ?
N12 Fe5 N9 59.0(6) . . ?
N1 Fe5 N9 171.8(5) . . ?
N16 Fe5 N9 94.4(5) . . ?
N10 Fe5 N8 93.8(8) . . ?
N5 Fe5 N8 170.2(8) . . ?
N11 Fe5 N8 64.1(7) . . ?
N14 Fe5 N8 126.4(6) . . ?
N13 Fe5 N8 92.3(8) . . ?
N3 Fe5 N8 116.3(7) . . ?
N12 Fe5 N8 81.0(8) . . ?
N1 Fe5 N8 56.1(6) . . ?
N16 Fe5 N8 44.6(6) . . ?
N9 Fe5 N8 131.8(7) . . ?
N10 Fe5 N15 171.1(8) . . ?
N5 Fe5 N15 95.1(7) . . ?
N11 Fe5 N15 63.4(6) . . ?
N14 Fe5 N15 38.1(5) . . ?
N13 Fe5 N15 78.6(7) . . ?
N3 Fe5 N15 130.5(6) . . ?
N12 Fe5 N15 90.6(8) . . ?
N1 Fe5 N15 67.0(6) . . ?
N16 Fe5 N15 134.7(6) . . ?
N9 Fe5 N15 112.1(6) . . ?
N8 Fe5 N15 92.5(7) . . ?
N11 C5 C6 108.7(9) . . ?
N11 C5 N12 51.2(10) . . ?
C6 C5 N12 111.1(11) . . ?
N15 C4 N14 60.1(10) . . ?
N15 C4 C3 109.0(10) . . ?
N14 C4 C3 106.3(8) . . ?
N1 C3 N13 59.5(10) . . ?
N1 C3 C4 108.9(8) . . ?
N13 C3 C4 104.7(10) . . ?
C1 C2 N3 105.5(8) . . ?
C1 C2 N10 110.0(11) . . ?
N3 C2 N10 60.3(9) . . ?
N5 C1 C2 103.6(10) . . ?
N5 C1 N9 58.7(11) . . ?
C2 C1 N9 107.1(9) . . ?
N8 C6 N16 68.4(11) . . ?
N8 C6 C5 104.8(12) . . ?
N16 C6 C5 110.7(9) . . ?
C2 N3 Fe5 107.6(7) . . ?
C6 N16 Fe5 101.0(8) . . ?
C3 N1 Fe5 106.1(7) . . ?
C1 N5 Fe5 112.5(13) . . ?

_refine_diff_density_max         0.919
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.230

