# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1877650'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 Mn N6 Se8 Sn3'
_chemical_formula_sum            'C6 H24 Mn N6 Se8 Sn3'
_chemical_formula_weight         1223.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_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                   11.974(2)
_cell_length_b                   14.046(3)
_cell_length_c                   15.893(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.78(3)
_cell_angle_gamma                90.00
_cell_volume                     2634.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    12793
_cell_measurement_theta_min      1.9471
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2196
_exptl_absorpt_coefficient_mu    14.340
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1616
_exptl_absorpt_correction_T_max  0.3281
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21681
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4816
_reflns_number_gt                4251
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0700P)²+12.3262P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4816
_refine_ls_number_parameters     217
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.33778(8) 0.72915(6) 0.18902(6) 0.0303(3) Uani 1 1 d . . .
Sn2 Sn 0.24353(8) 0.96982(6) 0.24898(5) 0.0283(2) Uani 1 1 d . . .
Sn3 Sn 0.41766(8) 0.95147(6) 0.07872(6) 0.0316(3) Uani 1 1 d . . .
Se1 Se 0.45688(12) 0.90284(9) 0.24977(8) 0.0295(3) Uani 1 1 d . . .
Se3 Se 0.21816(13) 0.57844(9) 0.12246(9) 0.0343(4) Uani 1 1 d . . .
Se5 Se 0.18561(12) 0.79553(9) 0.26684(10) 0.0352(4) Uani 1 1 d . . .
Se4 Se 0.34973(15) 0.78237(10) 0.03847(9) 0.0412(4) Uani 1 1 d . . .
Se6 Se 0.01543(13) 0.99156(10) 0.23728(11) 0.0419(4) Uani 1 1 d . . .
Se7 Se 0.25564(15) 1.05626(11) 0.10952(10) 0.0425(4) Uani 1 1 d . . .
Se2 Se 0.50528(13) 0.65482(10) 0.28649(10) 0.0388(4) Uani 1 1 d . . .
Se8 Se 0.62455(13) 0.99174(11) 0.08603(9) 0.0401(4) Uani 1 1 d . . .
Mn1 Mn 0.8174(2) 0.70127(16) 0.11605(15) 0.0394(5) Uani 1 1 d . . .
N1 N 0.9282(11) 0.6311(10) 0.0316(9) 0.053(4) Uani 1 1 d D . .
H1A H 0.9886 0.6035 0.0639 0.063 Uiso 1 1 calc R . .
H1B H 0.8887 0.5859 -0.0009 0.063 Uiso 1 1 calc R . .
N2 N 0.9098(11) 0.8247(9) 0.0707(7) 0.046(3) Uani 1 1 d D . .
H2A H 0.8610 0.8595 0.0337 0.055 Uiso 1 1 calc R . .
H2B H 0.9371 0.8620 0.1155 0.055 Uiso 1 1 calc R . .
N3 N 0.7402(11) 0.7868(9) 0.2115(8) 0.050(3) Uani 1 1 d D . .
H3A H 0.7503 0.8492 0.2025 0.060 Uiso 1 1 calc R . .
H3B H 0.6651 0.7756 0.2038 0.060 Uiso 1 1 calc R . .
N4 N 0.9324(10) 0.6684(8) 0.2408(8) 0.041(3) Uani 1 1 d D . .
H4A H 0.9196 0.6085 0.2568 0.049 Uiso 1 1 calc R . .
H4B H 1.0051 0.6724 0.2335 0.049 Uiso 1 1 calc R . .
N5 N 0.7140(13) 0.5644(11) 0.1246(11) 0.059(5) Uani 1 1 d D . .
H5A H 0.7545 0.5140 0.1119 0.078 Uiso 1 1 calc R . .
H5B H 0.7016 0.5572 0.1785 0.078 Uiso 1 1 calc R . .
N6 N 0.6656(12) 0.7157(10) 0.0093(9) 0.056(4) Uani 1 1 d D . .
H6A H 0.6177 0.7593 0.0244 0.067 Uiso 1 1 calc R . .
H6B H 0.6895 0.7368 -0.0381 0.067 Uiso 1 1 calc R . .
C1 C 0.9655(16) 0.7048(12) -0.0225(11) 0.068(6) Uani 1 1 d D . .
H1C H 0.9037 0.7210 -0.0680 0.082 Uiso 1 1 calc R . .
H1D H 1.0276 0.6805 -0.0484 0.082 Uiso 1 1 calc R . .
C2 C 1.0038(14) 0.7930(12) 0.0289(10) 0.064(5) Uani 1 1 d D . .
H2C H 1.0700 0.7788 0.0714 0.076 Uiso 1 1 calc R . .
H2D H 1.0237 0.8427 -0.0083 0.076 Uiso 1 1 calc R . .
C3 C 0.7910(15) 0.7629(18) 0.3005(10) 0.067(7) Uani 1 1 d D . .
H3C H 0.7488 0.7109 0.3203 0.087 Uiso 1 1 calc R . .
H3D H 0.7848 0.8175 0.3368 0.087 Uiso 1 1 calc R . .
C4 C 0.9129(15) 0.7349(15) 0.3085(12) 0.077(6) Uani 1 1 d D . .
H4C H 0.9584 0.7916 0.3057 0.092 Uiso 1 1 calc R . .
H4D H 0.9373 0.7054 0.3637 0.092 Uiso 1 1 calc R . .
C5 C 0.6048(19) 0.566(2) 0.0664(13) 0.073(11) Uani 1 1 d D . .
H5C H 0.5471 0.5897 0.0973 0.102 Uiso 1 1 calc R . .
H5D H 0.5845 0.5017 0.0483 0.102 Uiso 1 1 calc R . .
C6 C 0.6049(18) 0.6261(12) -0.0100(16) 0.067(9) Uani 1 1 d D . .
H6C H 0.6396 0.5909 -0.0512 0.091 Uiso 1 1 calc R . .
H6D H 0.5272 0.6398 -0.0358 0.091 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se4 2.5340(17) . ?
Sn1 Se2 2.5409(19) . ?
Sn1 Se5 2.5465(18) . ?
Sn1 Se3 2.6715(17) . ?
Sn1 Se1 2.9069(17) . ?
Sn2 Se3 2.5287(16) 2 ?
Sn2 Se7 2.5529(17) . ?
Sn2 Se5 2.5732(16) . ?
Sn2 Se1 2.7203(17) . ?
Sn2 Se6 2.7229(19) . ?
Sn3 Se8 2.5243(19) . ?
Sn3 Se7 2.5480(18) . ?
Sn3 Se4 2.5565(17) . ?
Sn3 Se8 2.7014(18) 3_675 ?
Sn3 Se1 2.7648(17) . ?
Se3 Sn2 2.5287(16) 2_545 ?
Se6 Se2 2.331(2) 2 ?
Se2 Se6 2.331(2) 2_545 ?
Se8 Sn3 2.7014(18) 3_675 ?
Mn1 N2 2.240(13) . ?
Mn1 N3 2.254(13) . ?
Mn1 N4 2.261(11) . ?
Mn1 N1 2.266(13) . ?
Mn1 N6 2.275(13) . ?
Mn1 N5 2.303(14) . ?
N1 C1 1.464(16) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.471(15) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C3 1.480(15) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C4 1.472(16) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C5 1.468(16) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C6 1.459(15) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 C2 1.512(16) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.497(16) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.477(17) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se4 Sn1 Se2 122.11(7) . . ?
Se4 Sn1 Se5 120.70(6) . . ?
Se2 Sn1 Se5 114.21(6) . . ?
Se4 Sn1 Se3 88.42(5) . . ?
Se2 Sn1 Se3 103.32(6) . . ?
Se5 Sn1 Se3 95.90(6) . . ?
Se4 Sn1 Se1 87.87(5) . . ?
Se2 Sn1 Se1 81.40(5) . . ?
Se5 Sn1 Se1 83.25(5) . . ?
Se3 Sn1 Se1 175.08(5) . . ?
Se3 Sn2 Se7 112.66(6) 2 . ?
Se3 Sn2 Se5 120.01(6) 2 . ?
Se7 Sn2 Se5 127.19(6) . . ?
Se3 Sn2 Se1 99.42(6) 2 . ?
Se7 Sn2 Se1 88.66(6) . . ?
Se5 Sn2 Se1 86.62(5) . . ?
Se3 Sn2 Se6 91.70(6) 2 . ?
Se7 Sn2 Se6 95.26(7) . . ?
Se5 Sn2 Se6 80.11(5) . . ?
Se1 Sn2 Se6 165.77(5) . . ?
Se8 Sn3 Se7 129.41(7) . . ?
Se8 Sn3 Se4 119.19(7) . . ?
Se7 Sn3 Se4 111.38(7) . . ?
Se8 Sn3 Se8 89.94(6) . 3_675 ?
Se7 Sn3 Se8 89.57(6) . 3_675 ?
Se4 Sn3 Se8 91.87(6) . 3_675 ?
Se8 Sn3 Se1 90.50(6) . . ?
Se7 Sn3 Se1 87.79(6) . . ?
Se4 Sn3 Se1 90.58(5) . . ?
Se8 Sn3 Se1 176.91(6) 3_675 . ?
Sn2 Se1 Sn3 84.70(5) . . ?
Sn2 Se1 Sn1 83.19(5) . . ?
Sn3 Se1 Sn1 83.63(5) . . ?
Sn2 Se3 Sn1 98.44(6) 2_545 . ?
Sn1 Se5 Sn2 93.80(5) . . ?
Sn1 Se4 Sn3 96.00(6) . . ?
Se2 Se6 Sn2 101.50(7) 2 . ?
Sn3 Se7 Sn2 92.84(6) . . ?
Se6 Se2 Sn1 104.73(7) 2_545 . ?
Sn3 Se8 Sn3 90.06(6) . 3_675 ?
N2 Mn1 N3 94.9(5) . . ?
N2 Mn1 N4 100.4(5) . . ?
N3 Mn1 N4 77.1(5) . . ?
N2 Mn1 N1 77.0(5) . . ?
N3 Mn1 N1 168.2(5) . . ?
N4 Mn1 N1 95.8(5) . . ?
N2 Mn1 N6 93.9(5) . . ?
N3 Mn1 N6 95.0(5) . . ?
N4 Mn1 N6 164.2(5) . . ?
N1 Mn1 N6 94.1(5) . . ?
N2 Mn1 N5 164.7(5) . . ?
N3 Mn1 N5 96.8(6) . . ?
N4 Mn1 N5 91.8(5) . . ?
N1 Mn1 N5 92.7(6) . . ?
N6 Mn1 N5 75.4(5) . . ?
C1 N1 Mn1 108.0(10) . . ?
C1 N1 H1A 110.1 . . ?
Mn1 N1 H1A 110.1 . . ?
C1 N1 H1B 110.1 . . ?
Mn1 N1 H1B 110.1 . . ?
H1A N1 H1B 108.4 . . ?
C2 N2 Mn1 111.7(10) . . ?
C2 N2 H2A 109.3 . . ?
Mn1 N2 H2A 109.3 . . ?
C2 N2 H2B 109.3 . . ?
Mn1 N2 H2B 109.3 . . ?
H2A N2 H2B 107.9 . . ?
C3 N3 Mn1 111.9(10) . . ?
C3 N3 H3A 109.2 . . ?
Mn1 N3 H3A 109.2 . . ?
C3 N3 H3B 109.2 . . ?
Mn1 N3 H3B 109.2 . . ?
H3A N3 H3B 107.9 . . ?
C4 N4 Mn1 111.3(9) . . ?
C4 N4 H4A 109.4 . . ?
Mn1 N4 H4A 109.4 . . ?
C4 N4 H4B 109.4 . . ?
Mn1 N4 H4B 109.4 . . ?
H4A N4 H4B 108.0 . . ?
C5 N5 Mn1 112.3(12) . . ?
C5 N5 H5A 109.2 . . ?
Mn1 N5 H5A 109.2 . . ?
C5 N5 H5B 109.1 . . ?
Mn1 N5 H5B 109.2 . . ?
H5A N5 H5B 107.9 . . ?
C6 N6 Mn1 112.7(12) . . ?
C6 N6 H6A 109.0 . . ?
Mn1 N6 H6A 109.0 . . ?
C6 N6 H6B 109.0 . . ?
Mn1 N6 H6B 109.0 . . ?
H6A N6 H6B 107.8 . . ?
N1 C1 C2 110.9(14) . . ?
N1 C1 H1C 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 108.0 . . ?
N2 C2 C1 107.9(14) . . ?
N2 C2 H2C 110.1 . . ?
C1 C2 H2C 110.1 . . ?
N2 C2 H2D 110.1 . . ?
C1 C2 H2D 110.1 . . ?
H2C C2 H2D 108.4 . . ?
N3 C3 C4 112.1(15) . . ?
N3 C3 H3C 109.2 . . ?
C4 C3 H3C 109.2 . . ?
N3 C3 H3D 109.2 . . ?
C4 C3 H3D 109.2 . . ?
H3C C3 H3D 107.9 . . ?
N4 C4 C3 112.2(15) . . ?
N4 C4 H4C 109.2 . . ?
C3 C4 H4C 109.2 . . ?
N4 C4 H4D 109.2 . . ?
C3 C4 H4D 109.2 . . ?
H4C C4 H4D 107.9 . . ?
N5 C5 C6 113.7(18) . . ?
N5 C5 H5C 108.8 . . ?
C6 C5 H5C 108.8 . . ?
N5 C5 H5D 108.8 . . ?
C6 C5 H5D 108.8 . . ?
H5C C5 H5D 107.7 . . ?
N6 C6 C5 112.8(19) . . ?
N6 C6 H6C 109.0 . . ?
C5 C6 H6C 109.0 . . ?
N6 C6 H6D 109.0 . . ?
C5 C6 H6D 109.0 . . ?
H6C C6 H6D 107.8 . . ?

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
Se3 Sn2 Se1 Sn3 -130.49(5) 2 . . . ?
Se7 Sn2 Se1 Sn3 -17.73(5) . . . . ?
Se5 Sn2 Se1 Sn3 109.64(5) . . . . ?
Se6 Sn2 Se1 Sn3 88.6(2) . . . . ?
Se3 Sn2 Se1 Sn1 145.32(5) 2 . . . ?
Se7 Sn2 Se1 Sn1 -101.92(6) . . . . ?
Se5 Sn2 Se1 Sn1 25.45(5) . . . . ?
Se6 Sn2 Se1 Sn1 4.4(2) . . . . ?
Se8 Sn3 Se1 Sn2 147.20(5) . . . . ?
Se7 Sn3 Se1 Sn2 17.77(6) . . . . ?
Se4 Sn3 Se1 Sn2 -93.60(6) . . . . ?
Se8 Sn3 Se1 Sn2 49.0(11) 3_675 . . . ?
Se8 Sn3 Se1 Sn1 -129.08(5) . . . . ?
Se7 Sn3 Se1 Sn1 101.49(6) . . . . ?
Se4 Sn3 Se1 Sn1 -9.88(5) . . . . ?
Se8 Sn3 Se1 Sn1 132.7(11) 3_675 . . . ?
Se4 Sn1 Se1 Sn2 95.37(6) . . . . ?
Se2 Sn1 Se1 Sn2 -141.70(5) . . . . ?
Se5 Sn1 Se1 Sn2 -25.88(5) . . . . ?
Se3 Sn1 Se1 Sn2 54.4(7) . . . . ?
Se4 Sn1 Se1 Sn3 9.98(5) . . . . ?
Se2 Sn1 Se1 Sn3 132.90(6) . . . . ?
Se5 Sn1 Se1 Sn3 -111.28(6) . . . . ?
Se3 Sn1 Se1 Sn3 -31.0(7) . . . . ?
Se4 Sn1 Se3 Sn2 157.49(6) . . . 2_545 ?
Se2 Sn1 Se3 Sn2 34.81(7) . . . 2_545 ?
Se5 Sn1 Se3 Sn2 -81.81(7) . . . 2_545 ?
Se1 Sn1 Se3 Sn2 -161.6(6) . . . 2_545 ?
Se4 Sn1 Se5 Sn2 -56.13(8) . . . . ?
Se2 Sn1 Se5 Sn2 104.73(6) . . . . ?
Se3 Sn1 Se5 Sn2 -147.79(5) . . . . ?
Se1 Sn1 Se5 Sn2 27.34(5) . . . . ?
Se3 Sn2 Se5 Sn1 -128.15(7) 2 . . . ?
Se7 Sn2 Se5 Sn1 56.52(9) . . . . ?
Se1 Sn2 Se5 Sn1 -29.22(5) . . . . ?
Se6 Sn2 Se5 Sn1 145.63(6) . . . . ?
Se2 Sn1 Se4 Sn3 -89.26(8) . . . . ?
Se5 Sn1 Se4 Sn3 70.07(8) . . . . ?
Se3 Sn1 Se4 Sn3 165.99(6) . . . . ?
Se1 Sn1 Se4 Sn3 -10.79(6) . . . . ?
Se8 Sn3 Se4 Sn1 102.25(8) . . . . ?
Se7 Sn3 Se4 Sn1 -76.51(8) . . . . ?
Se8 Sn3 Se4 Sn1 -166.78(6) 3_675 . . . ?
Se1 Sn3 Se4 Sn1 11.35(6) . . . . ?
Se3 Sn2 Se6 Se2 61.40(7) 2 . . 2 ?
Se7 Sn2 Se6 Se2 -51.55(8) . . . 2 ?
Se5 Sn2 Se6 Se2 -178.42(8) . . . 2 ?
Se1 Sn2 Se6 Se2 -157.1(2) . . . 2 ?
Se8 Sn3 Se7 Sn2 -107.75(8) . . . . ?
Se4 Sn3 Se7 Sn2 70.84(7) . . . . ?
Se8 Sn3 Se7 Sn2 162.68(6) 3_675 . . . ?
Se1 Sn3 Se7 Sn2 -18.92(6) . . . . ?
Se3 Sn2 Se7 Sn3 118.88(7) 2 . . . ?
Se5 Sn2 Se7 Sn3 -65.50(9) . . . . ?
Se1 Sn2 Se7 Sn3 19.23(6) . . . . ?
Se6 Sn2 Se7 Sn3 -147.06(6) . . . . ?
Se4 Sn1 Se2 Se6 -91.65(8) . . . 2_545 ?
Se5 Sn1 Se2 Se6 107.79(8) . . . 2_545 ?
Se3 Sn1 Se2 Se6 4.95(8) . . . 2_545 ?
Se1 Sn1 Se2 Se6 -173.65(7) . . . 2_545 ?
Se7 Sn3 Se8 Sn3 -89.39(8) . . . 3_675 ?
Se4 Sn3 Se8 Sn3 92.11(7) . . . 3_675 ?
Se8 Sn3 Se8 Sn3 0.0 3_675 . . 3_675 ?
Se1 Sn3 Se8 Sn3 -176.94(6) . . . 3_675 ?
N2 Mn1 N1 C1 -17.6(11) . . . . ?
N3 Mn1 N1 C1 -65(3) . . . . ?
N4 Mn1 N1 C1 -116.9(11) . . . . ?
N6 Mn1 N1 C1 75.5(11) . . . . ?
N5 Mn1 N1 C1 151.0(11) . . . . ?
N3 Mn1 N2 C2 159.6(10) . . . . ?
N4 Mn1 N2 C2 81.8(10) . . . . ?
N1 Mn1 N2 C2 -11.8(9) . . . . ?
N6 Mn1 N2 C2 -105.1(10) . . . . ?
N5 Mn1 N2 C2 -60(2) . . . . ?
N2 Mn1 N3 C3 -109.3(13) . . . . ?
N4 Mn1 N3 C3 -9.8(12) . . . . ?
N1 Mn1 N3 C3 -63(3) . . . . ?
N6 Mn1 N3 C3 156.4(13) . . . . ?
N5 Mn1 N3 C3 80.5(13) . . . . ?
N2 Mn1 N4 C4 79.1(12) . . . . ?
N3 Mn1 N4 C4 -13.6(12) . . . . ?
N1 Mn1 N4 C4 156.9(12) . . . . ?
N6 Mn1 N4 C4 -75(2) . . . . ?
N5 Mn1 N4 C4 -110.2(13) . . . . ?
N2 Mn1 N5 C5 -53(3) . . . . ?
N3 Mn1 N5 C5 86.6(17) . . . . ?
N4 Mn1 N5 C5 163.8(16) . . . . ?
N1 Mn1 N5 C5 -100.3(16) . . . . ?
N6 Mn1 N5 C5 -6.8(16) . . . . ?
N2 Mn1 N6 C6 154.3(14) . . . . ?
N3 Mn1 N6 C6 -110.4(14) . . . . ?
N4 Mn1 N6 C6 -51(3) . . . . ?
N1 Mn1 N6 C6 77.1(14) . . . . ?
N5 Mn1 N6 C6 -14.6(14) . . . . ?
Mn1 N1 C1 C2 44.6(17) . . . . ?
Mn1 N2 C2 C1 38.2(15) . . . . ?
N1 C1 C2 N2 -56.1(18) . . . . ?
Mn1 N3 C3 C4 32(2) . . . . ?
Mn1 N4 C4 C3 35(2) . . . . ?
N3 C3 C4 N4 -45(3) . . . . ?
Mn1 N5 C5 C6 27(3) . . . . ?
Mn1 N6 C6 C5 34(2) . . . . ?
N5 C5 C6 N6 -41(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Se3 0.90 2.77 3.603(14) 154.3 1_655
N2 H2A Se7 0.90 2.73 3.606(12) 164.6 3_675
N2 H2B Se6 0.90 2.71 3.600(13) 173.3 1_655
N3 H3A Se8 0.90 2.96 3.639(12) 133.7 .
N3 H3B Se2 0.90 3.02 3.729(14) 137.0 .
N4 H4B Se5 0.90 2.75 3.482(12) 139.5 1_655

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.339
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1877652'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 N6 Se8 Sn3 Zn'
_chemical_formula_sum            'C6 H24 N6 Se8 Sn3 Zn'
_chemical_formula_weight         1233.43

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'
Zn Zn 0.2839 1.4301 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_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                   11.949(2)
_cell_length_b                   14.060(3)
_cell_length_c                   15.794(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.39(3)
_cell_angle_gamma                90.00
_cell_volume                     2610.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9065
_cell_measurement_theta_min      2.9961
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            orange-red
_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    3.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    14.907
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0944
_exptl_absorpt_correction_T_max  0.3172
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13362
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4717
_reflns_number_gt                3712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.0420P)²+16.4205P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4717
_refine_ls_number_parameters     218
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.119
_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
Sn1 Sn 0.83744(9) 0.26930(8) 0.18981(8) 0.0269(3) Uani 1 1 d . . .
Sn2 Sn 0.74389(9) 0.02824(8) 0.24889(7) 0.0244(3) Uani 1 1 d . . .
Sn3 Sn 0.91783(9) 0.04774(8) 0.07912(8) 0.0286(3) Uani 1 1 d . . .
Se1 Se 0.95759(13) 0.09567(12) 0.25146(11) 0.0261(4) Uani 1 1 d . . .
Se2 Se 1.00528(14) 0.34351(13) 0.28991(12) 0.0344(5) Uani 1 1 d . . .
Se3 Se 0.71685(15) 0.41935(12) 0.12193(12) 0.0300(4) Uani 1 1 d . . .
Se4 Se 0.84920(17) 0.21667(13) 0.03836(12) 0.0394(5) Uani 1 1 d . . .
Se5 Se 0.68547(13) 0.20235(12) 0.26788(12) 0.0298(4) Uani 1 1 d . . .
Se6 Se 0.51557(14) 0.00640(13) 0.23510(14) 0.0390(5) Uani 1 1 d . . .
Se7 Se 0.75534(17) -0.05751(15) 0.10854(13) 0.0401(6) Uani 1 1 d . . .
Se8 Se 1.12524(15) 0.00789(15) 0.08740(13) 0.0378(5) Uani 1 1 d . . .
Zn1 Zn 0.6845(2) 0.69827(19) 0.88261(18) 0.0526(7) Uani 1 1 d . . .
N1 N 0.7811(14) 0.5641(12) 0.8683(12) 0.063(5) Uani 1 1 d D . .
H1A H 0.7408 0.5132 0.8800 0.076 Uiso 1 1 calc R . .
H1B H 0.7936 0.5587 0.8140 0.076 Uiso 1 1 calc R . .
N2 N 0.8302(12) 0.7132(12) 0.9897(11) 0.051(5) Uani 1 1 d D . .
H2A H 0.8766 0.7594 0.9769 0.062 Uiso 1 1 calc R . .
H2B H 0.8046 0.7308 1.0376 0.062 Uiso 1 1 calc R . .
N3 N 0.5776(12) 0.6280(11) 0.9680(11) 0.053(5) Uani 1 1 d D . .
H3A H 0.5181 0.5981 0.9359 0.063 Uiso 1 1 calc R . .
H3B H 0.6192 0.5847 1.0021 0.063 Uiso 1 1 calc R . .
N4 N 0.5968(11) 0.8202(11) 0.9248(9) 0.038(4) Uani 1 1 d D . .
H4A H 0.6468 0.8560 0.9607 0.045 Uiso 1 1 calc R . .
H4B H 0.5679 0.8561 0.8788 0.045 Uiso 1 1 calc R . .
N5 N 0.7648(12) 0.7812(10) 0.7918(10) 0.039(4) Uani 1 1 d D . .
H5A H 0.7592 0.8435 0.8032 0.047 Uiso 1 1 calc R . .
H5B H 0.8391 0.7663 0.7991 0.047 Uiso 1 1 calc R . .
N6 N 0.5700(11) 0.6709(11) 0.7623(10) 0.040(4) Uani 1 1 d D . .
H6A H 0.5777 0.6100 0.7469 0.049 Uiso 1 1 calc R . .
H6B H 0.4978 0.6791 0.7701 0.049 Uiso 1 1 calc R . .
C1 C 0.8891(19) 0.569(2) 0.9284(14) 0.076(15) Uani 1 1 d D . .
H1C H 0.9462 0.5926 0.8974 0.091 Uiso 1 1 calc R . .
H1D H 0.9108 0.5041 0.9461 0.091 Uiso 1 1 calc R . .
C2 C 0.8937(19) 0.6263(15) 1.0063(15) 0.079(8) Uani 1 1 d D . .
H2C H 0.8635 0.5896 1.0491 0.094 Uiso 1 1 calc R . .
H2D H 0.9724 0.6413 1.0298 0.094 Uiso 1 1 calc R . .
C3 C 0.5368(19) 0.7023(14) 1.0211(13) 0.060(6) Uani 1 1 d D . .
H3C H 0.5961 0.7173 1.0697 0.072 Uiso 1 1 calc R . .
H3D H 0.4712 0.6789 1.0431 0.072 Uiso 1 1 calc R . .
C4 C 0.5048(16) 0.7901(14) 0.9688(12) 0.054(6) Uani 1 1 d D . .
H4C H 0.4367 0.7779 0.9265 0.065 Uiso 1 1 calc R . .
H4D H 0.4879 0.8409 1.0062 0.065 Uiso 1 1 calc R . .
C5 C 0.7117(19) 0.763(2) 0.7021(13) 0.073(11) Uani 1 1 d D . .
H5C H 0.7540 0.7133 0.6791 0.097 Uiso 1 1 calc R . .
H5D H 0.7165 0.8200 0.6686 0.097 Uiso 1 1 calc R . .
C6 C 0.5912(19) 0.7337(19) 0.6920(14) 0.081(8) Uani 1 1 d D . .
H6C H 0.5695 0.7008 0.6375 0.097 Uiso 1 1 calc R . .
H6D H 0.5440 0.7900 0.6905 0.097 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se4 2.532(2) . ?
Sn1 Se2 2.543(2) . ?
Sn1 Se5 2.552(2) . ?
Sn1 Se3 2.668(2) . ?
Sn1 Se1 2.910(2) . ?
Sn2 Se3 2.526(2) 2_645 ?
Sn2 Se7 2.549(2) . ?
Sn2 Se5 2.578(2) . ?
Sn2 Se6 2.715(2) . ?
Sn2 Se1 2.7173(19) . ?
Sn3 Se8 2.521(2) . ?
Sn3 Se7 2.550(2) . ?
Sn3 Se4 2.557(2) . ?
Sn3 Se8 2.703(2) 3_755 ?
Sn3 Se1 2.761(2) . ?
Se2 Se6 2.330(3) 2_655 ?
Se3 Sn2 2.526(2) 2_655 ?
Se6 Se2 2.330(3) 2_645 ?
Se8 Sn3 2.703(2) 3_755 ?
Zn1 N6 2.167(15) . ?
Zn1 N4 2.176(14) . ?
Zn1 N5 2.198(15) . ?
Zn1 N2 2.208(15) . ?
Zn1 N1 2.244(15) . ?
Zn1 N3 2.247(16) . ?
N1 C1 1.459(16) . ?
N2 C2 1.438(16) . ?
N3 C3 1.475(16) . ?
N4 C4 1.466(15) . ?
N5 C5 1.467(16) . ?
N6 C6 1.476(16) . ?
C1 C2 1.467(17) . ?
C3 C4 1.497(17) . ?
C5 C6 1.477(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
Se4 Sn1 Se2 122.37(8) . . ?
Se4 Sn1 Se5 120.95(8) . . ?
Se2 Sn1 Se5 113.65(8) . . ?
Se4 Sn1 Se3 88.24(7) . . ?
Se2 Sn1 Se3 103.51(7) . . ?
Se5 Sn1 Se3 96.09(7) . . ?
Se4 Sn1 Se1 87.87(7) . . ?
Se2 Sn1 Se1 81.37(6) . . ?
Se5 Sn1 Se1 83.11(6) . . ?
Se3 Sn1 Se1 174.91(7) . . ?
Se3 Sn2 Se7 112.62(8) 2_645 . ?
Se3 Sn2 Se5 119.75(7) 2_645 . ?
Se7 Sn2 Se5 127.48(8) . . ?
Se3 Sn2 Se6 91.94(7) 2_645 . ?
Se7 Sn2 Se6 95.02(8) . . ?
Se5 Sn2 Se6 80.06(6) . . ?
Se3 Sn2 Se1 99.34(7) 2_645 . ?
Se7 Sn2 Se1 88.87(7) . . ?
Se5 Sn2 Se1 86.58(6) . . ?
Se6 Sn2 Se1 165.63(7) . . ?
Se8 Sn3 Se7 129.44(9) . . ?
Se8 Sn3 Se4 119.15(8) . . ?
Se7 Sn3 Se4 111.40(8) . . ?
Se8 Sn3 Se8 89.95(7) . 3_755 ?
Se7 Sn3 Se8 89.52(7) . 3_755 ?
Se4 Sn3 Se8 91.58(7) . 3_755 ?
Se8 Sn3 Se1 90.59(7) . . ?
Se7 Sn3 Se1 87.90(7) . . ?
Se4 Sn3 Se1 90.68(7) . . ?
Se8 Sn3 Se1 177.06(7) 3_755 . ?
Sn2 Se1 Sn3 84.60(6) . . ?
Sn2 Se1 Sn1 83.23(6) . . ?
Sn3 Se1 Sn1 83.57(6) . . ?
Se6 Se2 Sn1 104.46(8) 2_655 . ?
Sn2 Se3 Sn1 98.42(7) 2_655 . ?
Sn1 Se4 Sn3 95.94(7) . . ?
Sn1 Se5 Sn2 93.60(6) . . ?
Se2 Se6 Sn2 101.54(8) 2_645 . ?
Sn2 Se7 Sn3 92.64(7) . . ?
Sn3 Se8 Sn3 90.05(7) . 3_755 ?
N6 Zn1 N4 98.3(5) . . ?
N6 Zn1 N5 78.6(6) . . ?
N4 Zn1 N5 94.2(6) . . ?
N6 Zn1 N2 167.2(6) . . ?
N4 Zn1 N2 92.7(6) . . ?
N5 Zn1 N2 94.2(6) . . ?
N6 Zn1 N1 91.0(6) . . ?
N4 Zn1 N1 168.0(7) . . ?
N5 Zn1 N1 95.0(6) . . ?
N2 Zn1 N1 79.0(6) . . ?
N6 Zn1 N3 96.4(6) . . ?
N4 Zn1 N3 78.8(6) . . ?
N5 Zn1 N3 170.7(6) . . ?
N2 Zn1 N3 92.1(6) . . ?
N1 Zn1 N3 92.8(6) . . ?
C1 N1 Zn1 108.0(13) . . ?
C2 N2 Zn1 112.1(13) . . ?
C3 N3 Zn1 108.2(11) . . ?
C4 N4 Zn1 111.2(11) . . ?
C5 N5 Zn1 112.0(12) . . ?
C6 N6 Zn1 112.7(13) . . ?
N1 C1 C2 117.7(18) . . ?
N2 C2 C1 112.2(19) . . ?
N3 C3 C4 110.4(16) . . ?
N4 C4 C3 111.2(15) . . ?
N5 C5 C6 113.3(18) . . ?
C5 C6 N6 112.4(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
Se3 Sn2 Se1 Sn3 130.46(7) 2_645 . . . ?
Se7 Sn2 Se1 Sn3 17.72(7) . . . . ?
Se5 Sn2 Se1 Sn3 -109.93(6) . . . . ?
Se6 Sn2 Se1 Sn3 -88.3(3) . . . . ?
Se3 Sn2 Se1 Sn1 -145.39(6) 2_645 . . . ?
Se7 Sn2 Se1 Sn1 101.87(7) . . . . ?
Se5 Sn2 Se1 Sn1 -25.79(6) . . . . ?
Se6 Sn2 Se1 Sn1 -4.1(3) . . . . ?
Se8 Sn3 Se1 Sn2 -147.17(7) . . . . ?
Se7 Sn3 Se1 Sn2 -17.72(7) . . . . ?
Se4 Sn3 Se1 Sn2 93.66(7) . . . . ?
Se8 Sn3 Se1 Sn2 -46.6(14) 3_755 . . . ?
Se8 Sn3 Se1 Sn1 129.06(6) . . . . ?
Se7 Sn3 Se1 Sn1 -101.49(7) . . . . ?
Se4 Sn3 Se1 Sn1 9.90(6) . . . . ?
Se8 Sn3 Se1 Sn1 -130.4(13) 3_755 . . . ?
Se4 Sn1 Se1 Sn2 -95.30(7) . . . . ?
Se2 Sn1 Se1 Sn2 141.51(7) . . . . ?
Se5 Sn1 Se1 Sn2 26.23(6) . . . . ?
Se3 Sn1 Se1 Sn2 -55.0(8) . . . . ?
Se4 Sn1 Se1 Sn3 -10.00(6) . . . . ?
Se2 Sn1 Se1 Sn3 -133.20(6) . . . . ?
Se5 Sn1 Se1 Sn3 111.53(7) . . . . ?
Se3 Sn1 Se1 Sn3 30.3(8) . . . . ?
Se4 Sn1 Se2 Se6 91.11(11) . . . 2_655 ?
Se5 Sn1 Se2 Se6 -108.45(10) . . . 2_655 ?
Se3 Sn1 Se2 Se6 -5.49(10) . . . 2_655 ?
Se1 Sn1 Se2 Se6 173.02(9) . . . 2_655 ?
Se4 Sn1 Se3 Sn2 -157.10(7) . . . 2_655 ?
Se2 Sn1 Se3 Sn2 -34.18(8) . . . 2_655 ?
Se5 Sn1 Se3 Sn2 81.96(8) . . . 2_655 ?
Se1 Sn1 Se3 Sn2 162.6(7) . . . 2_655 ?
Se2 Sn1 Se4 Sn3 89.18(9) . . . . ?
Se5 Sn1 Se4 Sn3 -69.86(10) . . . . ?
Se3 Sn1 Se4 Sn3 -165.91(7) . . . . ?
Se1 Sn1 Se4 Sn3 10.80(7) . . . . ?
Se8 Sn3 Se4 Sn1 -102.43(9) . . . . ?
Se7 Sn3 Se4 Sn1 76.63(9) . . . . ?
Se8 Sn3 Se4 Sn1 166.74(7) 3_755 . . . ?
Se1 Sn3 Se4 Sn1 -11.38(7) . . . . ?
Se4 Sn1 Se5 Sn2 55.72(10) . . . . ?
Se2 Sn1 Se5 Sn2 -105.02(8) . . . . ?
Se3 Sn1 Se5 Sn2 147.33(7) . . . . ?
Se1 Sn1 Se5 Sn2 -27.61(6) . . . . ?
Se3 Sn2 Se5 Sn1 128.38(8) 2_645 . . . ?
Se7 Sn2 Se5 Sn1 -56.38(10) . . . . ?
Se6 Sn2 Se5 Sn1 -145.09(8) . . . . ?
Se1 Sn2 Se5 Sn1 29.57(7) . . . . ?
Se3 Sn2 Se6 Se2 -61.52(9) 2_645 . . 2_645 ?
Se7 Sn2 Se6 Se2 51.39(10) . . . 2_645 ?
Se5 Sn2 Se6 Se2 178.60(10) . . . 2_645 ?
Se1 Sn2 Se6 Se2 156.6(3) . . . 2_645 ?
Se3 Sn2 Se7 Sn3 -118.82(8) 2_645 . . . ?
Se5 Sn2 Se7 Sn3 65.65(10) . . . . ?
Se6 Sn2 Se7 Sn3 146.96(7) . . . . ?
Se1 Sn2 Se7 Sn3 -19.18(8) . . . . ?
Se8 Sn3 Se7 Sn2 107.91(10) . . . . ?
Se4 Sn3 Se7 Sn2 -71.04(9) . . . . ?
Se8 Sn3 Se7 Sn2 -162.55(8) 3_755 . . . ?
Se1 Sn3 Se7 Sn2 18.87(7) . . . . ?
Se7 Sn3 Se8 Sn3 89.34(10) . . . 3_755 ?
Se4 Sn3 Se8 Sn3 -91.78(9) . . . 3_755 ?
Se8 Sn3 Se8 Sn3 0.0 3_755 . . 3_755 ?
Se1 Sn3 Se8 Sn3 177.11(8) . . . 3_755 ?
N6 Zn1 N1 C1 164.8(17) . . . . ?
N4 Zn1 N1 C1 -54(4) . . . . ?
N5 Zn1 N1 C1 86.1(17) . . . . ?
N2 Zn1 N1 C1 -7.2(17) . . . . ?
N3 Zn1 N1 C1 -98.8(17) . . . . ?
N6 Zn1 N2 C2 -51(3) . . . . ?
N4 Zn1 N2 C2 159.0(15) . . . . ?
N5 Zn1 N2 C2 -106.6(15) . . . . ?
N1 Zn1 N2 C2 -12.3(15) . . . . ?
N3 Zn1 N2 C2 80.1(16) . . . . ?
N6 Zn1 N3 C3 -112.9(13) . . . . ?
N4 Zn1 N3 C3 -15.6(12) . . . . ?
N5 Zn1 N3 C3 -56(4) . . . . ?
N2 Zn1 N3 C3 76.7(13) . . . . ?
N1 Zn1 N3 C3 155.8(13) . . . . ?
N6 Zn1 N4 C4 84.0(12) . . . . ?
N5 Zn1 N4 C4 163.1(12) . . . . ?
N2 Zn1 N4 C4 -102.5(13) . . . . ?
N1 Zn1 N4 C4 -57(3) . . . . ?
N3 Zn1 N4 C4 -10.9(12) . . . . ?
N6 Zn1 N5 C5 -8.5(15) . . . . ?
N4 Zn1 N5 C5 -106.2(15) . . . . ?
N2 Zn1 N5 C5 160.8(15) . . . . ?
N1 Zn1 N5 C5 81.5(16) . . . . ?
N3 Zn1 N5 C5 -66(4) . . . . ?
N4 Zn1 N6 C6 81.2(15) . . . . ?
N5 Zn1 N6 C6 -11.4(15) . . . . ?
N2 Zn1 N6 C6 -68(3) . . . . ?
N1 Zn1 N6 C6 -106.3(15) . . . . ?
N3 Zn1 N6 C6 160.7(15) . . . . ?
Zn1 N1 C1 C2 27(3) . . . . ?
Zn1 N2 C2 C1 30(3) . . . . ?
N1 C1 C2 N2 -39(4) . . . . ?
Zn1 N3 C3 C4 39.6(19) . . . . ?
Zn1 N4 C4 C3 36(2) . . . . ?
N3 C3 C4 N4 -51(2) . . . . ?
Zn1 N5 C5 C6 27(3) . . . . ?
N5 C5 C6 N6 -38(3) . . . . ?
Zn1 N6 C6 C5 30(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A Se7 0.90 2.74 3.604(14) 160.5 1_566
N4 H4B Se6 0.90 2.71 3.591(16) 168.1 3_666
N5 H5A Se8 0.90 2.90 3.642(15) 141.0 3_766
N5 H5B Se2 0.90 2.96 3.683(14) 138.6 3_766
N6 H6A Se8 0.90 3.15 3.879(16) 139.4 4_566
N6 H6B Se5 0.90 2.73 3.492(13) 142.9 3_666

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.303
####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1877651'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 Fe N6 Se8 Sn3'
_chemical_formula_sum            'C6 H24 Fe N6 Se8 Sn3'
_chemical_formula_weight         1223.91

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'
Fe Fe 0.3463 0.8444 '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'
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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   11.950(2)
_cell_length_b                   14.083(3)
_cell_length_c                   17.995(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.25(2)
_cell_angle_gamma                90.00
_cell_volume                     2616.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8610
_cell_measurement_theta_min      3.1752
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    14.511
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1222
_exptl_absorpt_correction_T_max  0.3248
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21435
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4779
_reflns_number_gt                4199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.1383P)²+1635.4473P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4779
_refine_ls_number_parameters     213
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.6612(4) 0.5476(3) 0.0792(3) 0.0328(11) Uani 1 1 d . . .
Sn2 Sn 0.8523(4) 0.7694(3) 0.1901(3) 0.0297(10) Uani 1 1 d . . .
Sn3 Sn 1.0049(4) 0.5282(3) 0.2489(3) 0.0284(10) Uani 1 1 d . . .
Se1 Se 0.7942(6) 0.5955(4) 0.2516(4) 0.0279(14) Uani 1 1 d . . .
Se2 Se 0.6892(8) 0.7164(5) 0.0384(4) 0.0441(19) Uani 1 1 d . . .
Se3 Se 0.8518(7) 0.4417(5) 0.1084(5) 0.0425(19) Uani 1 1 d . . .
Se4 Se 0.5392(7) 0.4923(6) -0.0863(5) 0.0448(19) Uani 1 1 d . . .
Se5 Se 1.0824(6) 0.7026(4) 0.2684(4) 0.0315(15) Uani 1 1 d . . .
Se6 Se 1.0962(7) 0.4186(4) 0.3787(4) 0.0333(15) Uani 1 1 d . . .
Se7 Se 1.2189(8) 0.5060(5) 0.2343(5) 0.0425(18) Uani 1 1 d . . .
Se8 Se 1.2155(7) 0.3434(5) 0.2110(4) 0.0363(16) Uani 1 1 d . . .
Fe1 Fe 0.3015(10) 0.8026(7) 0.1175(6) 0.037(2) Uani 1 1 d D . .
N1 N 0.308(4) 0.827(3) 0.2421(17) 0.051(16) Uani 1 1 d D . .
H1A H 0.3470 0.8825 0.2658 0.066 Uiso 1 1 calc R . .
H1B H 0.2271 0.8281 0.2343 0.066 Uiso 1 1 calc R . .
N2 N 0.478(3) 0.716(3) 0.207(2) 0.042(13) Uani 1 1 d D . .
H2A H 0.4611 0.6539 0.1965 0.049 Uiso 1 1 calc R . .
H2B H 0.5449 0.7318 0.2007 0.049 Uiso 1 1 calc R . .
N3 N 0.114(3) 0.876(4) 0.033(3) 0.041(14) Uani 1 1 d D . .
H3A H 0.0863 0.9063 0.0647 0.060 Uiso 1 1 calc R . .
H3B H 0.1232 0.9190 -0.0007 0.060 Uiso 1 1 calc R . .
N4 N 0.169(3) 0.678(2) 0.071(3) 0.055(16) Uani 1 1 d D . .
H4A H 0.1767 0.6465 0.0303 0.070 Uiso 1 1 calc R . .
H4B H 0.1878 0.6379 0.1148 0.070 Uiso 1 1 calc R . .
N5 N 0.353(8) 0.786(5) 0.013(4) 0.046(2) Uani 1 1 d D . .
H5A H 0.4193 0.7454 0.0297 0.063 Uiso 1 1 calc R . .
H5B H 0.2844 0.7631 -0.0356 0.063 Uiso 1 1 calc R . .
N6 N 0.410(8) 0.935(4) 0.131(4) 0.049(2) Uani 1 1 d D . .
H6A H 0.3551 0.9846 0.1118 0.063 Uiso 1 1 calc R . .
H6B H 0.4680 0.9453 0.1873 0.063 Uiso 1 1 calc R . .
C1 C 0.383(9) 0.746(6) 0.297(6) 0.052(6) Uani 1 1 d D . .
H1C H 0.3334 0.6876 0.2757 0.080 Uiso 1 1 calc R . .
H1D H 0.4008 0.7558 0.3557 0.080 Uiso 1 1 calc R . .
C2 C 0.508(6) 0.738(6) 0.296(3) 0.052(6) Uani 1 1 d D . .
H2C H 0.5554 0.7974 0.3155 0.080 Uiso 1 1 calc R . .
H2D H 0.5614 0.6881 0.3352 0.080 Uiso 1 1 calc R . .
C3 C 0.021(5) 0.801(4) -0.020(3) 0.048(14) Uani 1 1 d D . .
H3C H 0.0360 0.7827 -0.0664 0.060 Uiso 1 1 calc R . .
H3D H -0.0672 0.8254 -0.0461 0.060 Uiso 1 1 calc R . .
C4 C 0.037(4) 0.717(4) 0.035(4) 0.048(14) Uani 1 1 d D . .
H4C H 0.0225 0.7354 0.0818 0.060 Uiso 1 1 calc R . .
H4D H -0.0264 0.6683 0.0015 0.060 Uiso 1 1 calc R . .
C5 C 0.389(6) 0.881(4) -0.003(3) 0.053(5) Uani 1 1 d D . .
H5C H 0.3116 0.9198 -0.0356 0.071 Uiso 1 1 calc R . .
H5D H 0.4315 0.8755 -0.0369 0.071 Uiso 1 1 calc R . .
C6 C 0.479(4) 0.928(4) 0.082(4) 0.054(3) Uani 1 1 d D . .
H6C H 0.5566 0.8900 0.1138 0.073 Uiso 1 1 calc R . .
H6D H 0.5032 0.9904 0.0729 0.073 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se4 2.524(9) 3_665 ?
Sn1 Se3 2.546(8) . ?
Sn1 Se2 2.559(8) . ?
Sn1 Se4 2.687(9) . ?
Sn1 Se1 2.765(8) . ?
Sn2 Se8 2.523(8) 2_755 ?
Sn2 Se2 2.540(8) . ?
Sn2 Se5 2.555(8) . ?
Sn2 Se6 2.663(7) 2_755 ?
Sn2 Se1 2.911(8) . ?
Sn3 Se6 2.541(7) . ?
Sn3 Se3 2.561(8) . ?
Sn3 Se5 2.587(7) . ?
Sn3 Se1 2.714(7) . ?
Sn3 Se7 2.717(8) . ?
Se4 Sn1 2.524(9) 3_665 ?
Se6 Sn2 2.663(7) 2_745 ?
Se7 Se8 2.324(10) . ?
Se8 Sn2 2.523(8) 2_745 ?
Fe1 N6 2.212(2) . ?
Fe1 N4 2.224(19) . ?
Fe1 N3 2.230(19) . ?
Fe1 N1 2.233(19) . ?
Fe1 N2 2.257(19) . ?
Fe1 N5 2.272(2) . ?
N1 C1 1.49(2) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.48(2) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C3 1.48(2) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C4 1.479(19) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C5 1.48(2) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C6 1.48(2) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 C2 1.51(2) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.506(19) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.51(2) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se4 Sn1 Se3 129.2(3) 3_665 . ?
Se4 Sn1 Se2 119.0(3) 3_665 . ?
Se3 Sn1 Se2 111.7(3) . . ?
Se4 Sn1 Se4 89.6(3) 3_665 . ?
Se3 Sn1 Se4 89.4(3) . . ?
Se2 Sn1 Se4 91.6(3) . . ?
Se4 Sn1 Se1 91.2(3) 3_665 . ?
Se3 Sn1 Se1 87.9(2) . . ?
Se2 Sn1 Se1 90.6(2) . . ?
Se4 Sn1 Se1 176.9(3) . . ?
Se8 Sn2 Se2 122.3(3) 2_755 . ?
Se8 Sn2 Se5 113.7(3) 2_755 . ?
Se2 Sn2 Se5 121.0(3) . . ?
Se8 Sn2 Se6 103.5(2) 2_755 2_755 ?
Se2 Sn2 Se6 88.0(3) . 2_755 ?
Se5 Sn2 Se6 96.3(3) . 2_755 ?
Se8 Sn2 Se1 81.7(2) 2_755 . ?
Se2 Sn2 Se1 87.7(2) . . ?
Se5 Sn2 Se1 83.0(2) . . ?
Se6 Sn2 Se1 174.5(2) 2_755 . ?
Se6 Sn3 Se3 112.4(3) . . ?
Se6 Sn3 Se5 119.6(3) . . ?
Se3 Sn3 Se5 127.9(3) . . ?
Se6 Sn3 Se1 99.7(3) . . ?
Se3 Sn3 Se1 88.7(2) . . ?
Se5 Sn3 Se1 86.4(2) . . ?
Se6 Sn3 Se7 91.7(3) . . ?
Se3 Sn3 Se7 95.1(3) . . ?
Se5 Sn3 Se7 80.3(2) . . ?
Se1 Sn3 Se7 165.6(3) . . ?
Sn3 Se1 Sn1 84.7(2) . . ?
Sn3 Se1 Sn2 83.5(2) . . ?
Sn1 Se1 Sn2 83.7(2) . . ?
Sn2 Se2 Sn1 96.0(3) . . ?
Sn1 Se3 Sn3 92.6(2) . . ?
Sn1 Se4 Sn1 90.4(3) 3_665 . ?
Sn2 Se5 Sn3 93.6(2) . . ?
Sn3 Se6 Sn2 98.3(2) . 2_745 ?
Se8 Se7 Sn3 101.5(3) . . ?
Se7 Se8 Sn2 105.2(3) . 2_745 ?
N6 Fe1 N4 167(2) . . ?
N6 Fe1 N3 91(3) . . ?
N4 Fe1 N3 80.2(15) . . ?
N6 Fe1 N1 92.1(17) . . ?
N4 Fe1 N1 99.0(18) . . ?
N3 Fe1 N1 97.3(17) . . ?
N6 Fe1 N2 95(3) . . ?
N4 Fe1 N2 94.2(14) . . ?
N3 Fe1 N2 173.1(18) . . ?
N1 Fe1 N2 79.4(15) . . ?
N6 Fe1 N5 78.0(17) . . ?
N4 Fe1 N5 93(2) . . ?
N3 Fe1 N5 95(3) . . ?
N1 Fe1 N5 165(2) . . ?
N2 Fe1 N5 90(2) . . ?
C1 N1 Fe1 105(3) . . ?
C1 N1 H1A 110.8 . . ?
Fe1 N1 H1A 110.8 . . ?
C1 N1 H1B 110.8 . . ?
Fe1 N1 H1B 110.8 . . ?
H1A N1 H1B 108.9 . . ?
C2 N2 Fe1 107(2) . . ?
C2 N2 H2A 110.3 . . ?
Fe1 N2 H2A 110.3 . . ?
C2 N2 H2B 110.3 . . ?
Fe1 N2 H2B 110.3 . . ?
H2A N2 H2B 108.5 . . ?
C3 N3 Fe1 106(2) . . ?
C3 N3 H3A 110.5 . . ?
Fe1 N3 H3A 110.5 . . ?
C3 N3 H3B 110.5 . . ?
Fe1 N3 H3B 110.5 . . ?
H3A N3 H3B 108.7 . . ?
C4 N4 Fe1 106(3) . . ?
C4 N4 H4A 110.5 . . ?
Fe1 N4 H4A 110.5 . . ?
C4 N4 H4B 110.5 . . ?
Fe1 N4 H4B 110.5 . . ?
H4A N4 H4B 108.7 . . ?
C5 N5 Fe1 107(3) . . ?
C5 N5 H5A 110.3 . . ?
Fe1 N5 H5A 110.3 . . ?
C5 N5 H5B 110.3 . . ?
Fe1 N5 H5B 110.3 . . ?
H5A N5 H5B 108.5 . . ?
C6 N6 Fe1 110(3) . . ?
C6 N6 H6A 109.7 . . ?
Fe1 N6 H6A 109.7 . . ?
C6 N6 H6B 109.7 . . ?
Fe1 N6 H6B 109.7 . . ?
H6A N6 H6B 108.2 . . ?
N1 C1 C2 108.5(19) . . ?
N1 C1 H1C 110.0 . . ?
C2 C1 H1C 110.0 . . ?
N1 C1 H1D 110.0 . . ?
C2 C1 H1D 110.0 . . ?
H1C C1 H1D 108.4 . . ?
N2 C2 C1 109(2) . . ?
N2 C2 H2C 109.9 . . ?
C1 C2 H2C 109.9 . . ?
N2 C2 H2D 109.9 . . ?
C1 C2 H2D 109.9 . . ?
H2C C2 H2D 108.3 . . ?
N3 C3 C4 109.3(19) . . ?
N3 C3 H3C 109.8 . . ?
C4 C3 H3C 109.8 . . ?
N3 C3 H3D 109.8 . . ?
C4 C3 H3D 109.8 . . ?
H3C C3 H3D 108.3 . . ?
N4 C4 C3 109.3(18) . . ?
N4 C4 H4C 109.8 . . ?
C3 C4 H4C 109.8 . . ?
N4 C4 H4D 109.8 . . ?
C3 C4 H4D 109.8 . . ?
H4C C4 H4D 108.3 . . ?
N5 C5 C6 108.7(19) . . ?
N5 C5 H5C 109.9 . . ?
C6 C5 H5C 109.9 . . ?
N5 C5 H5D 109.9 . . ?
C6 C5 H5D 110.0 . . ?
H5C C5 H5D 108.3 . . ?
N6 C6 C5 108.4(19) . . ?
N6 C6 H6C 110.0 . . ?
C5 C6 H6C 110.0 . . ?
N6 C6 H6D 110.0 . . ?
C5 C6 H6D 110.0 . . ?
H6C C6 H6D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se6 Sn3 Se1 Sn1 -130.4(2) . . . . ?
Se3 Sn3 Se1 Sn1 -17.9(3) . . . . ?
Se5 Sn3 Se1 Sn1 110.2(2) . . . . ?
Se7 Sn3 Se1 Sn1 87.5(11) . . . . ?
Se6 Sn3 Se1 Sn2 145.3(2) . . . . ?
Se3 Sn3 Se1 Sn2 -102.2(2) . . . . ?
Se5 Sn3 Se1 Sn2 25.9(2) . . . . ?
Se7 Sn3 Se1 Sn2 3.2(12) . . . . ?
Se4 Sn1 Se1 Sn3 147.2(3) 3_665 . . . ?
Se3 Sn1 Se1 Sn3 18.0(3) . . . . ?
Se2 Sn1 Se1 Sn3 -93.7(3) . . . . ?
Se4 Sn1 Se1 Sn3 42(5) . . . . ?
Se4 Sn1 Se1 Sn2 -128.8(3) 3_665 . . . ?
Se3 Sn1 Se1 Sn2 102.0(3) . . . . ?
Se2 Sn1 Se1 Sn2 -9.7(3) . . . . ?
Se4 Sn1 Se1 Sn2 126(5) . . . . ?
Se8 Sn2 Se1 Sn3 -141.7(2) 2_755 . . . ?
Se2 Sn2 Se1 Sn3 95.2(3) . . . . ?
Se5 Sn2 Se1 Sn3 -26.4(2) . . . . ?
Se6 Sn2 Se1 Sn3 57(3) 2_755 . . . ?
Se8 Sn2 Se1 Sn1 132.9(2) 2_755 . . . ?
Se2 Sn2 Se1 Sn1 9.8(3) . . . . ?
Se5 Sn2 Se1 Sn1 -111.8(2) . . . . ?
Se6 Sn2 Se1 Sn1 -29(3) 2_755 . . . ?
Se8 Sn2 Se2 Sn1 -89.4(4) 2_755 . . . ?
Se5 Sn2 Se2 Sn1 69.8(4) . . . . ?
Se6 Sn2 Se2 Sn1 166.0(3) 2_755 . . . ?
Se1 Sn2 Se2 Sn1 -10.6(3) . . . . ?
Se4 Sn1 Se2 Sn2 102.9(3) 3_665 . . . ?
Se3 Sn1 Se2 Sn2 -76.8(3) . . . . ?
Se4 Sn1 Se2 Sn2 -166.7(3) . . . . ?
Se1 Sn1 Se2 Sn2 11.2(3) . . . . ?
Se4 Sn1 Se3 Sn3 -108.9(4) 3_665 . . . ?
Se2 Sn1 Se3 Sn3 70.7(3) . . . . ?
Se4 Sn1 Se3 Sn3 162.2(3) . . . . ?
Se1 Sn1 Se3 Sn3 -19.1(3) . . . . ?
Se6 Sn3 Se3 Sn1 119.4(3) . . . . ?
Se5 Sn3 Se3 Sn1 -65.0(4) . . . . ?
Se1 Sn3 Se3 Sn1 19.4(3) . . . . ?
Se7 Sn3 Se3 Sn1 -146.7(3) . . . . ?
Se4 Sn1 Se4 Sn1 0.0 3_665 . . 3_665 ?
Se3 Sn1 Se4 Sn1 129.2(3) . . . 3_665 ?
Se2 Sn1 Se4 Sn1 -119.0(3) . . . 3_665 ?
Se1 Sn1 Se4 Sn1 105(5) . . . 3_665 ?
Se8 Sn2 Se5 Sn3 105.4(3) 2_755 . . . ?
Se2 Sn2 Se5 Sn3 -55.4(4) . . . . ?
Se6 Sn2 Se5 Sn3 -146.8(2) 2_755 . . . ?
Se1 Sn2 Se5 Sn3 27.7(2) . . . . ?
Se6 Sn3 Se5 Sn2 -128.8(3) . . . . ?
Se3 Sn3 Se5 Sn2 55.8(4) . . . . ?
Se1 Sn3 Se5 Sn2 -29.7(2) . . . . ?
Se7 Sn3 Se5 Sn2 144.8(3) . . . . ?
Se3 Sn3 Se6 Sn2 42.7(3) . . . 2_745 ?
Se5 Sn3 Se6 Sn2 -133.3(3) . . . 2_745 ?
Se1 Sn3 Se6 Sn2 135.3(3) . . . 2_745 ?
Se7 Sn3 Se6 Sn2 -53.5(3) . . . 2_745 ?
Se6 Sn3 Se7 Se8 60.8(3) . . . . ?
Se3 Sn3 Se7 Se8 -51.9(4) . . . . ?
Se5 Sn3 Se7 Se8 -179.5(4) . . . . ?
Se1 Sn3 Se7 Se8 -156.5(10) . . . . ?
Sn3 Se7 Se8 Sn2 -39.9(4) . . . 2_745 ?
N6 Fe1 N1 C1 -117(5) . . . . ?
N4 Fe1 N1 C1 70(5) . . . . ?
N3 Fe1 N1 C1 152(5) . . . . ?
N2 Fe1 N1 C1 -22(5) . . . . ?
N5 Fe1 N1 C1 -68(10) . . . . ?
N6 Fe1 N2 C2 82(5) . . . . ?
N4 Fe1 N2 C2 -108(5) . . . . ?
N3 Fe1 N2 C2 -71(16) . . . . ?
N1 Fe1 N2 C2 -9(5) . . . . ?
N5 Fe1 N2 C2 160(5) . . . . ?
N6 Fe1 N3 C3 156(3) . . . . ?
N4 Fe1 N3 C3 -14(3) . . . . ?
N1 Fe1 N3 C3 -112(3) . . . . ?
N2 Fe1 N3 C3 -51(17) . . . . ?
N5 Fe1 N3 C3 78(3) . . . . ?
N6 Fe1 N4 C4 -66(13) . . . . ?
N3 Fe1 N4 C4 -17(3) . . . . ?
N1 Fe1 N4 C4 79(3) . . . . ?
N2 Fe1 N4 C4 159(3) . . . . ?
N5 Fe1 N4 C4 -111(4) . . . . ?
N6 Fe1 N5 C5 -17(5) . . . . ?
N4 Fe1 N5 C5 153(4) . . . . ?
N3 Fe1 N5 C5 72(4) . . . . ?
N1 Fe1 N5 C5 -68(11) . . . . ?
N2 Fe1 N5 C5 -113(4) . . . . ?
N4 Fe1 N6 C6 -59(15) . . . . ?
N3 Fe1 N6 C6 -108(5) . . . . ?
N1 Fe1 N6 C6 155(5) . . . . ?
N2 Fe1 N6 C6 75(5) . . . . ?
N5 Fe1 N6 C6 -13(5) . . . . ?
Fe1 N1 C1 C2 51(6) . . . . ?
Fe1 N2 C2 C1 40(5) . . . . ?
N1 C1 C2 N2 -63(5) . . . . ?
Fe1 N3 C3 C4 43(4) . . . . ?
Fe1 N4 C4 C3 45(4) . . . . ?
N3 C3 C4 N4 -62(5) . . . . ?
Fe1 N5 C5 C6 46(5) . . . . ?
Fe1 N6 C6 C5 42(6) . . . . ?
N5 C5 C6 N6 -59(5) . . . . ?

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 H4B Se7 0.90 2.72 3.62(4) 173.5 1_455
N4 H4A Se3 0.90 2.65 3.54(5) 168.6 3_665
N3 H3B Se6 0.90 3.06 3.94(4) 167.1 4_475
N3 H3A Se6 0.90 2.84 3.64(4) 148.5 2_655
N2 H2B Se8 0.90 2.93 3.66(4) 138.7 2_755
N2 H2A Se4 0.90 2.86 3.60(4) 141.2 3_665
N1 H1B Se5 0.90 2.75 3.44(4) 134.3 1_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.347
####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 1877657'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 N6 Ni Se12 Sn'
_chemical_formula_sum            'C6 H24 N6 Ni Se12 Sn'
_chemical_formula_weight         1305.23

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'
Ni Ni 0.3393 1.1124 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.104(2)
_cell_length_b                   12.048(2)
_cell_length_c                   12.107(2)
_cell_angle_alpha                89.524(14)
_cell_angle_beta                 75.445(17)
_cell_angle_gamma                75.777(17)
_cell_volume                     1380.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    1373
_cell_measurement_theta_min      3.4870
_cell_measurement_theta_max      24.4120

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    17.414
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0976
_exptl_absorpt_correction_T_max  0.2748
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  Xcalibur,Atlas,Gemini
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10357
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5043
_reflns_number_gt                3999
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1244P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5043
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.32396(16) 0.73821(12) 0.27626(13) 0.0352(5) Uani 1 1 d . . .
Se1 Se 0.1000(3) 0.9130(2) 0.2830(3) 0.0555(8) Uani 1 1 d . . .
Se2 Se 0.0681(4) 0.8862(3) 0.1034(3) 0.0779(12) Uani 1 1 d . . .
Se3 Se 0.0570(3) 0.6958(3) 0.1068(4) 0.0701(13) Uani 1 1 d . . .
Se4 Se 0.2841(3) 0.6068(2) 0.1155(2) 0.0491(7) Uani 1 1 d . . .
Se5 Se 0.4828(3) 0.8479(2) 0.1205(2) 0.0472(7) Uani 1 1 d . . .
Se6 Se 0.6979(3) 0.7799(3) 0.1636(2) 0.0603(9) Uani 1 1 d . . .
Se7 Se 0.7218(4) 0.5839(3) 0.1373(3) 0.0724(10) Uani 1 1 d . . .
Se8 Se 0.5380(3) 0.5605(2) 0.2879(3) 0.0519(7) Uani 1 1 d . . .
Se9 Se 0.1692(3) 0.6254(2) 0.4327(2) 0.0553(8) Uani 1 1 d . . .
Se10 Se 0.2305(3) 0.6632(3) 0.5993(3) 0.0656(9) Uani 1 1 d . . .
Se11 Se 0.1896(3) 0.8616(3) 0.5923(3) 0.0651(9) Uani 1 1 d . . .
Se12 Se 0.3774(4) 0.8665(2) 0.4369(2) 0.0584(9) Uani 1 1 d . . .
Ni1 Ni 0.6802(3) 0.7616(2) 0.7074(2) 0.0321(7) Uani 1 1 d . . .
N1 N 0.7409(19) 0.8500(14) 0.8324(13) 0.041(4) Uani 1 1 d . . .
H1A H 0.7421 0.9218 0.8119 0.056 Uiso 1 1 calc R . .
H1B H 0.6784 0.8543 0.9009 0.056 Uiso 1 1 calc R . .
N2 N 0.855(2) 0.6288(17) 0.7256(18) 0.054(6) Uani 1 1 d . . .
H2A H 0.8307 0.5615 0.7320 0.064 Uiso 1 1 calc R . .
H2B H 0.9277 0.6225 0.6634 0.064 Uiso 1 1 calc R . .
N3 N 0.540(2) 0.6976(14) 0.8327(14) 0.052(5) Uani 1 1 d . . .
H3A H 0.5532 0.6218 0.8189 0.079 Uiso 1 1 calc R . .
H3B H 0.5531 0.7091 0.9020 0.079 Uiso 1 1 calc R . .
N4 N 0.493(2) 0.8992(15) 0.7186(17) 0.049(5) Uani 1 1 d . . .
H4A H 0.5127 0.9675 0.7236 0.058 Uiso 1 1 calc R . .
H4B H 0.4611 0.8962 0.6558 0.058 Uiso 1 1 calc R . .
N5 N 0.8054(19) 0.8292(17) 0.5712(17) 0.053(6) Uani 1 1 d . . .
H5A H 0.7866 0.9058 0.5826 0.063 Uiso 1 1 calc R . .
H5B H 0.8974 0.7993 0.5670 0.063 Uiso 1 1 calc R . .
N6 N 0.648(2) 0.6685(16) 0.5701(16) 0.042(5) Uani 1 1 d . . .
H6A H 0.6587 0.5940 0.5850 0.050 Uiso 1 1 calc R . .
H6B H 0.5604 0.6969 0.5616 0.050 Uiso 1 1 calc R . .
C1 C 0.886(2) 0.785(2) 0.8399(19) 0.048(7) Uani 1 1 d . . .
H1C H 0.9012 0.8065 0.9118 0.057 Uiso 1 1 calc R . .
H1D H 0.9566 0.8049 0.7782 0.057 Uiso 1 1 calc R . .
C2 C 0.899(3) 0.6561(18) 0.8320(19) 0.051(7) Uani 1 1 d . . .
H2C H 0.8390 0.6338 0.8997 0.061 Uiso 1 1 calc R . .
H2D H 0.9961 0.6142 0.8262 0.061 Uiso 1 1 calc R . .
C3 C 0.389(2) 0.7617(19) 0.829(2) 0.063(7) Uani 1 1 d . . .
H3C H 0.3663 0.7337 0.7633 0.088 Uiso 1 1 calc R . .
H3D H 0.3216 0.7492 0.8976 0.088 Uiso 1 1 calc R . .
C4 C 0.384(2) 0.885(2) 0.8220(19) 0.056(6) Uani 1 1 d . . .
H4C H 0.4018 0.9144 0.8897 0.089 Uiso 1 1 calc R . .
H4D H 0.2907 0.9279 0.8166 0.089 Uiso 1 1 calc R . .
C5 C 0.774(3) 0.800(2) 0.4626(19) 0.047(7) Uani 1 1 d . . .
H5C H 0.6885 0.8543 0.4542 0.057 Uiso 1 1 calc R . .
H5D H 0.8509 0.8054 0.3980 0.057 Uiso 1 1 calc R . .
C6 C 0.754(3) 0.681(2) 0.466(2) 0.056(8) Uani 1 1 d . . .
H6C H 0.7231 0.6646 0.3991 0.067 Uiso 1 1 calc R . .
H6D H 0.8431 0.6265 0.4628 0.067 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se1 2.670(3) . ?
Sn1 Se8 2.675(3) . ?
Sn1 Se4 2.686(3) . ?
Sn1 Se5 2.712(3) . ?
Sn1 Se9 2.718(3) . ?
Sn1 Se12 2.729(3) . ?
Se1 Se2 2.313(5) . ?
Se2 Se3 2.323(5) . ?
Se3 Se4 2.311(5) . ?
Se5 Se6 2.313(4) . ?
Se6 Se7 2.330(4) . ?
Se7 Se8 2.323(4) . ?
Se9 Se10 2.333(4) . ?
Se10 Se11 2.329(4) . ?
Se11 Se12 2.325(4) . ?
Ni1 N3 2.085(17) . ?
Ni1 N5 2.101(2) . ?
Ni1 N2 2.133(2) . ?
Ni1 N1 2.149(15) . ?
Ni1 N6 2.146(18) . ?
Ni1 N4 2.162(2) . ?
N1 C1 1.50(3) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.53(3) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C3 1.54(3) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C4 1.49(3) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C5 1.49(3) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C6 1.47(3) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 C2 1.53(3) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.48(3) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.50(3) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Sn1 Se8 175.15(11) . . ?
Se1 Sn1 Se4 96.78(10) . . ?
Se8 Sn1 Se4 85.40(10) . . ?
Se1 Sn1 Se5 88.69(9) . . ?
Se8 Sn1 Se5 95.52(9) . . ?
Se4 Sn1 Se5 93.25(9) . . ?
Se1 Sn1 Se9 92.36(10) . . ?
Se8 Sn1 Se9 83.41(10) . . ?
Se4 Sn1 Se9 86.81(9) . . ?
Se5 Sn1 Se9 178.93(11) . . ?
Se1 Sn1 Se12 85.67(10) . . ?
Se8 Sn1 Se12 92.25(11) . . ?
Se4 Sn1 Se12 177.33(11) . . ?
Se5 Sn1 Se12 85.71(9) . . ?
Se9 Sn1 Se12 94.18(9) . . ?
Se2 Se1 Sn1 100.04(14) . . ?
Se1 Se2 Se3 100.47(17) . . ?
Se4 Se3 Se2 100.32(15) . . ?
Se3 Se4 Sn1 102.42(13) . . ?
Se6 Se5 Sn1 99.22(12) . . ?
Se5 Se6 Se7 98.90(14) . . ?
Se8 Se7 Se6 99.82(14) . . ?
Se7 Se8 Sn1 103.36(13) . . ?
Se10 Se9 Sn1 102.21(12) . . ?
Se11 Se10 Se9 98.41(15) . . ?
Se12 Se11 Se10 97.89(14) . . ?
Se11 Se12 Sn1 100.59(12) . . ?
N3 Ni1 N5 173.9(8) . . ?
N3 Ni1 N2 91.8(8) . . ?
N5 Ni1 N2 92.8(8) . . ?
N3 Ni1 N1 92.4(6) . . ?
N5 Ni1 N1 92.2(7) . . ?
N2 Ni1 N1 82.2(7) . . ?
N3 Ni1 N6 93.6(6) . . ?
N5 Ni1 N6 82.2(7) . . ?
N2 Ni1 N6 93.0(8) . . ?
N1 Ni1 N6 172.5(7) . . ?
N3 Ni1 N4 81.8(8) . . ?
N5 Ni1 N4 94.1(8) . . ?
N2 Ni1 N4 170.8(8) . . ?
N1 Ni1 N4 91.4(7) . . ?
N6 Ni1 N4 94.0(8) . . ?
C1 N1 Ni1 108.5(12) . . ?
C1 N1 H1A 110.0 . . ?
Ni1 N1 H1A 110.0 . . ?
C1 N1 H1B 110.0 . . ?
Ni1 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
C2 N2 Ni1 109.7(15) . . ?
C2 N2 H2A 109.7 . . ?
Ni1 N2 H2A 109.7 . . ?
C2 N2 H2B 109.7 . . ?
Ni1 N2 H2B 109.7 . . ?
H2A N2 H2B 108.2 . . ?
C3 N3 Ni1 107.5(13) . . ?
C3 N3 H3A 110.2 . . ?
Ni1 N3 H3A 110.2 . . ?
C3 N3 H3B 110.2 . . ?
Ni1 N3 H3B 110.2 . . ?
H3A N3 H3B 108.5 . . ?
C4 N4 Ni1 108.0(14) . . ?
C4 N4 H4A 110.1 . . ?
Ni1 N4 H4A 110.1 . . ?
C4 N4 H4B 110.1 . . ?
Ni1 N4 H4B 110.1 . . ?
H4A N4 H4B 108.4 . . ?
C5 N5 Ni1 109.0(13) . . ?
C5 N5 H5A 109.9 . . ?
Ni1 N5 H5A 109.9 . . ?
C5 N5 H5B 109.9 . . ?
Ni1 N5 H5B 109.9 . . ?
H5A N5 H5B 108.3 . . ?
C6 N6 Ni1 107.5(13) . . ?
C6 N6 H6A 110.2 . . ?
Ni1 N6 H6A 110.2 . . ?
C6 N6 H6B 110.2 . . ?
Ni1 N6 H6B 110.2 . . ?
H6A N6 H6B 108.5 . . ?
N1 C1 C2 110.2(19) . . ?
N1 C1 H1C 109.6 . . ?
C2 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
C1 C2 N2 107.9(19) . . ?
C1 C2 H2C 110.1 . . ?
N2 C2 H2C 110.1 . . ?
C1 C2 H2D 110.1 . . ?
N2 C2 H2D 110.1 . . ?
H2C C2 H2D 108.5 . . ?
C4 C3 N3 108.2(16) . . ?
C4 C3 H3C 110.1 . . ?
N3 C3 H3C 110.1 . . ?
C4 C3 H3D 110.1 . . ?
N3 C3 H3D 110.1 . . ?
H3C C3 H3D 108.4 . . ?
C3 C4 N4 107.8(19) . . ?
C3 C4 H4C 110.1 . . ?
N4 C4 H4C 110.1 . . ?
C3 C4 H4D 110.1 . . ?
N4 C4 H4D 110.1 . . ?
H4C C4 H4D 108.5 . . ?
C6 C5 N5 109.0(19) . . ?
C6 C5 H5C 109.9 . . ?
N5 C5 H5C 109.9 . . ?
C6 C5 H5D 109.9 . . ?
N5 C5 H5D 109.9 . . ?
H5C C5 H5D 108.3 . . ?
N6 C6 C5 111(2) . . ?
N6 C6 H6C 109.5 . . ?
C5 C6 H6C 109.6 . . ?
N6 C6 H6D 109.5 . . ?
C5 C6 H6D 109.5 . . ?
H6C C6 H6D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se8 Sn1 Se1 Se2 -140.0(11) . . . . ?
Se4 Sn1 Se1 Se2 -23.54(14) . . . . ?
Se5 Sn1 Se1 Se2 69.58(14) . . . . ?
Se9 Sn1 Se1 Se2 -110.61(14) . . . . ?
Se12 Sn1 Se1 Se2 155.38(14) . . . . ?
Sn1 Se1 Se2 Se3 53.43(17) . . . . ?
Se1 Se2 Se3 Se4 -65.6(2) . . . . ?
Se2 Se3 Se4 Sn1 45.62(18) . . . . ?
Se1 Sn1 Se4 Se3 -13.09(15) . . . . ?
Se8 Sn1 Se4 Se3 162.56(15) . . . . ?
Se5 Sn1 Se4 Se3 -102.16(15) . . . . ?
Se9 Sn1 Se4 Se3 78.92(15) . . . . ?
Se12 Sn1 Se4 Se3 -169.3(19) . . . . ?
Se1 Sn1 Se5 Se6 150.11(12) . . . . ?
Se8 Sn1 Se5 Se6 -27.49(13) . . . . ?
Se4 Sn1 Se5 Se6 -113.17(12) . . . . ?
Se9 Sn1 Se5 Se6 -20(5) . . . . ?
Se12 Sn1 Se5 Se6 64.36(13) . . . . ?
Sn1 Se5 Se6 Se7 57.05(14) . . . . ?
Se5 Se6 Se7 Se8 -67.11(17) . . . . ?
Se6 Se7 Se8 Sn1 44.83(17) . . . . ?
Se1 Sn1 Se8 Se7 -160.6(10) . . . . ?
Se4 Sn1 Se8 Se7 82.56(14) . . . . ?
Se5 Sn1 Se8 Se7 -10.27(14) . . . . ?
Se9 Sn1 Se8 Se7 169.87(14) . . . . ?
Se12 Sn1 Se8 Se7 -96.18(14) . . . . ?
Se1 Sn1 Se9 Se10 -101.91(14) . . . . ?
Se8 Sn1 Se9 Se10 75.70(14) . . . . ?
Se4 Sn1 Se9 Se10 161.43(14) . . . . ?
Se5 Sn1 Se9 Se10 68(5) . . . . ?
Se12 Sn1 Se9 Se10 -16.09(15) . . . . ?
Sn1 Se9 Se10 Se11 50.84(15) . . . . ?
Se9 Se10 Se11 Se12 -69.96(17) . . . . ?
Se10 Se11 Se12 Sn1 56.10(16) . . . . ?
Se1 Sn1 Se12 Se11 68.68(14) . . . . ?
Se8 Sn1 Se12 Se11 -106.93(14) . . . . ?
Se4 Sn1 Se12 Se11 -135.0(19) . . . . ?
Se5 Sn1 Se12 Se11 157.69(14) . . . . ?
Se9 Sn1 Se12 Se11 -23.38(15) . . . . ?
N3 Ni1 N1 C1 105.3(14) . . . . ?
N5 Ni1 N1 C1 -78.8(14) . . . . ?
N2 Ni1 N1 C1 13.8(13) . . . . ?
N6 Ni1 N1 C1 -37(5) . . . . ?
N4 Ni1 N1 C1 -172.9(13) . . . . ?
N3 Ni1 N2 C2 -78.3(14) . . . . ?
N5 Ni1 N2 C2 105.7(14) . . . . ?
N1 Ni1 N2 C2 13.8(13) . . . . ?
N6 Ni1 N2 C2 -172.0(14) . . . . ?
N4 Ni1 N2 C2 -33(5) . . . . ?
N5 Ni1 N3 C3 -30(7) . . . . ?
N2 Ni1 N3 C3 -169.4(13) . . . . ?
N1 Ni1 N3 C3 108.3(13) . . . . ?
N6 Ni1 N3 C3 -76.3(13) . . . . ?
N4 Ni1 N3 C3 17.3(13) . . . . ?
N3 Ni1 N4 C4 12.3(14) . . . . ?
N5 Ni1 N4 C4 -172.2(14) . . . . ?
N2 Ni1 N4 C4 -34(5) . . . . ?
N1 Ni1 N4 C4 -79.9(14) . . . . ?
N6 Ni1 N4 C4 105.4(14) . . . . ?
N3 Ni1 N5 C5 -32(7) . . . . ?
N2 Ni1 N5 C5 106.7(16) . . . . ?
N1 Ni1 N5 C5 -171.0(16) . . . . ?
N6 Ni1 N5 C5 14.0(16) . . . . ?
N4 Ni1 N5 C5 -79.5(17) . . . . ?
N3 Ni1 N6 C6 -171.0(17) . . . . ?
N5 Ni1 N6 C6 13.5(17) . . . . ?
N2 Ni1 N6 C6 -78.9(17) . . . . ?
N1 Ni1 N6 C6 -29(6) . . . . ?
N4 Ni1 N6 C6 107.1(17) . . . . ?
Ni1 N1 C1 C2 -39.4(19) . . . . ?
N1 C1 C2 N2 52(2) . . . . ?
Ni1 N2 C2 C1 -38(2) . . . . ?
Ni1 N3 C3 C4 -45(2) . . . . ?
N3 C3 C4 N4 58(2) . . . . ?
Ni1 N4 C4 C3 -41(2) . . . . ?
Ni1 N5 C5 C6 -39(2) . . . . ?
Ni1 N6 C6 C5 -39(3) . . . . ?
N5 C5 C6 N6 53(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Se1 0.90 2.90 3.708(17) 149.7 2_676
N1 H1B Se5 0.90 2.90 3.799(17) 175.3 1_556
N2 H2A Se4 0.90 2.98 3.774(18) 147.9 2_666
N3 H3A Se8 0.90 3.00 3.777(15) 146.0 2_666
N3 H3B Se5 0.90 2.97 3.786(15) 151.0 1_556
N4 H4A Se5 0.90 2.94 3.722(19) 145.5 2_676
N5 H5A Se12 0.90 2.88 3.69(2) 151.0 2_676
N6 H6A Se9 0.90 2.76 3.565(19) 149.4 2_666

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.005
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.324
####################################################################### 
# 
# 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_m4
_database_code_depnum_ccdc_archive 'CCDC 1877653'
_audit_update_record             
;
2019-01-10 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 N6 Ni Se7.50 Sn3'
_chemical_formula_sum            'C6 H24 N6 Ni Se7.50 Sn3'
_chemical_formula_weight         1187.29

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'
Ni Ni 0.3393 1.1124 '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 c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29


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

_cell_length_a                   14.869(3)
_cell_length_b                   11.888(2)
_cell_length_c                   13.860(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2449.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    10225
_cell_measurement_theta_min      3.1099
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2140
_exptl_absorpt_coefficient_mu    14.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0942
_exptl_absorpt_correction_T_max  0.3168
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22382
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.34
_reflns_number_total             4471
_reflns_number_gt                3832
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.0002P)²+257.2513P] 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       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.91(5)
_refine_ls_number_reflns         4471
_refine_ls_number_parameters     246
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.5033(2) 0.2921(3) 0.5142(3) 0.0531(8) Uani 1 1 d . . .
Sn2 Sn 0.3618(2) 0.3498(3) 0.7213(2) 0.0539(9) Uani 1 1 d . . .
Sn3 Sn 0.26928(17) 0.3603(2) 0.4531(2) 0.0480(8) Uani 1 1 d . . .
Se1 Se 0.3731(5) 0.1767(4) 0.5763(9) 0.0381(5) Uani 1 1 d . . .
Se2 Se 0.5184(3) 0.4143(4) 0.6677(3) 0.0556(12) Uani 1 1 d . . .
Se3 Se 0.4234(3) 0.4166(4) 0.3898(3) 0.0509(11) Uani 1 1 d . . .
Se4 Se 0.6251(3) 0.1757(5) 0.4516(4) 0.0657(14) Uani 1 1 d . . .
Se5 Se 0.2379(3) 0.4425(3) 0.6187(3) 0.0470(10) Uani 1 1 d . . .
Se6 Se 0.1562(3) 0.4848(6) 0.3664(4) 0.0783(18) Uani 1 1 d . . .
Se7 Se 0.2339(7) 0.1546(6) 0.4359(7) 0.057(2) Uani 0.50 1 d P . .
Se8A Se 0.1862(6) 0.2057(8) 0.3553(7) 0.054(2) Uani 0.50 1 d P . .
Se8B Se 0.1652(7) 0.1471(9) 0.2804(9) 0.069(3) Uani 0.50 1 d P . .
Ni1 Ni 0.5800(3) 0.1837(4) 0.1050(4) 0.0441(12) Uani 1 1 d D . .
N1 N 0.639(2) 0.283(4) 0.218(3) 0.058(13) Uani 1 1 d D . .
H1A H 0.6237 0.3571 0.2109 0.078 Uiso 1 1 calc R . .
H1B H 0.6192 0.2595 0.2769 0.078 Uiso 1 1 calc R . .
N2 N 0.707(2) 0.105(2) 0.102(3) 0.055(3) Uani 1 1 d D . .
H2A H 0.7019 0.0287 0.0985 0.067 Uiso 1 1 calc R . .
H2B H 0.7412 0.1302 0.0521 0.067 Uiso 1 1 calc R . .
N3 N 0.448(2) 0.265(3) 0.115(3) 0.066(11) Uani 1 1 d D . .
N4 N 0.5270(19) 0.071(3) 0.2127(19) 0.050(8) Uani 1 1 d D . .
N5 N 0.622(3) 0.308(5) 0.002(2) 0.066(2) Uani 1 1 d D . .
H5A H 0.5971 0.3760 0.0161 0.078 Uiso 1 1 calc R . .
H5B H 0.6825 0.3147 0.0015 0.078 Uiso 1 1 calc R . .
N6 N 0.544(3) 0.086(2) -0.017(2) 0.050(12) Uani 1 1 d D . .
H6A H 0.5612 0.0127 -0.0092 0.063 Uiso 1 1 calc R . .
H6B H 0.4835 0.0879 -0.0273 0.063 Uiso 1 1 calc R . .
C1 C 0.737(3) 0.268(3) 0.209(4) 0.065(15) Uani 1 1 d D . .
H1C H 0.7683 0.2930 0.2673 0.080 Uiso 1 1 calc R . .
H1D H 0.7607 0.3080 0.1530 0.080 Uiso 1 1 calc R . .
C2 C 0.744(3) 0.141(3) 0.196(2) 0.055(2) Uani 1 1 d D . .
H2C H 0.8068 0.1186 0.2011 0.073 Uiso 1 1 calc R . .
H2D H 0.7104 0.1039 0.2484 0.073 Uiso 1 1 calc R . .
C3A C 0.3974(17) 0.177(5) 0.167(4) 0.057(9) Uani 0.60 1 d PD . .
C3B C 0.406(8) 0.220(5) 0.203(5) 0.058(14) Uani 0.40 1 d PD . .
C4A C 0.451(3) 0.137(3) 0.253(4) 0.053(4) Uani 0.60 1 d PD . .
C4B C 0.429(3) 0.096(4) 0.216(15) 0.065(6) Uani 0.40 1 d PD . .
C5 C 0.589(4) 0.267(2) -0.092(3) 0.061(19) Uani 1 1 d D . .
H5C H 0.6258 0.2994 -0.1438 0.073 Uiso 1 1 calc R . .
H5D H 0.5267 0.2918 -0.1018 0.073 Uiso 1 1 calc R . .
C6 C 0.594(3) 0.140(2) -0.097(3) 0.062(2) Uani 1 1 d D . .
H6C H 0.5684 0.1143 -0.1582 0.076 Uiso 1 1 calc R . .
H6D H 0.6567 0.1162 -0.0941 0.076 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se4 2.439(5) . ?
Sn1 Se1 2.524(6) . ?
Sn1 Se3 2.563(5) . ?
Sn1 Se2 2.586(6) . ?
Sn2 Se2 2.561(5) . ?
Sn2 Se5 2.576(5) . ?
Sn2 Se8B 2.577(12) 3 ?
Sn2 Se6 2.587(7) 3 ?
Sn2 Se8A 2.627(9) 3 ?
Sn2 Se1 2.881(10) . ?
Sn3 Se7 2.514(8) . ?
Sn3 Se5 2.537(5) . ?
Sn3 Se6 2.543(6) . ?
Sn3 Se3 2.544(5) . ?
Sn3 Se8A 2.597(10) . ?
Sn3 Se1 3.172(9) . ?
Se6 Sn2 2.587(7) 3_554 ?
Se7 Se8B 2.387(15) . ?
Se8A Se8B 1.288(14) . ?
Se8A Sn2 2.627(9) 3_554 ?
Se8B Sn2 2.577(12) 3_554 ?
Ni1 N2 2.11(3) . ?
Ni1 N6 2.12(3) . ?
Ni1 N5 2.15(4) . ?
Ni1 N1 2.15(4) . ?
Ni1 N4 2.16(3) . ?
Ni1 N3 2.18(4) . ?
N1 C1 1.475(14) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C2 1.481(14) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C3B 1.479(14) . ?
N3 C3A 1.481(14) . ?
N4 C4A 1.48(2) . ?
N4 C4B 1.49(2) . ?
N5 C5 1.472(14) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N6 C6 1.478(14) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
C1 C2 1.517(14) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C3A C3B 0.73(10) . ?
C3A C4A 1.52(2) . ?
C3B C4B 1.52(2) . ?
C4A C4B 0.78(16) . ?
C5 C6 1.517(14) . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?

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
Se4 Sn1 Se1 112.5(2) . . ?
Se4 Sn1 Se3 115.6(2) . . ?
Se1 Sn1 Se3 100.8(3) . . ?
Se4 Sn1 Se2 123.2(2) . . ?
Se1 Sn1 Se2 95.2(3) . . ?
Se3 Sn1 Se2 105.60(18) . . ?
Se2 Sn2 Se5 111.24(18) . . ?
Se2 Sn2 Se8B 120.9(3) . 3 ?
Se5 Sn2 Se8B 117.7(3) . 3 ?
Se2 Sn2 Se6 97.69(19) . 3 ?
Se5 Sn2 Se6 95.2(2) . 3 ?
Se8B Sn2 Se6 108.5(3) 3 3 ?
Se2 Sn2 Se8A 130.3(3) . 3 ?
Se5 Sn2 Se8A 118.4(2) . 3 ?
Se8B Sn2 Se8A 28.6(3) 3 3 ?
Se6 Sn2 Se8A 80.0(3) 3 3 ?
Se2 Sn2 Se1 87.63(19) . . ?
Se5 Sn2 Se1 87.8(2) . . ?
Se8B Sn2 Se1 64.1(3) 3 . ?
Se6 Sn2 Se1 172.5(2) 3 . ?
Se8A Sn2 Se1 92.5(3) 3 . ?
Se7 Sn3 Se5 114.9(3) . . ?
Se7 Sn3 Se6 112.5(3) . . ?
Se5 Sn3 Se6 94.70(17) . . ?
Se7 Sn3 Se3 114.3(3) . . ?
Se5 Sn3 Se3 112.12(18) . . ?
Se6 Sn3 Se3 106.3(2) . . ?
Se7 Sn3 Se8A 33.1(3) . . ?
Se5 Sn3 Se8A 131.1(3) . . ?
Se6 Sn3 Se8A 81.4(3) . . ?
Se3 Sn3 Se8A 115.8(3) . . ?
Se7 Sn3 Se1 58.9(3) . . ?
Se5 Sn3 Se1 82.4(2) . . ?
Se6 Sn3 Se1 167.7(2) . . ?
Se3 Sn3 Se1 85.87(16) . . ?
Se8A Sn3 Se1 91.4(3) . . ?
Sn1 Se1 Sn2 83.9(2) . . ?
Sn1 Se1 Sn3 79.4(2) . . ?
Sn2 Se1 Sn3 81.69(16) . . ?
Sn2 Se2 Sn1 89.52(18) . . ?
Sn3 Se3 Sn1 91.93(16) . . ?
Sn3 Se5 Sn2 101.71(16) . . ?
Sn3 Se6 Sn2 94.3(2) . 3_554 ?
Se8B Se7 Sn3 102.2(4) . . ?
Se8B Se8A Sn3 156.7(8) . . ?
Se8B Se8A Sn2 73.5(6) . 3_554 ?
Sn3 Se8A Sn2 92.1(3) . 3_554 ?
Se8A Se8B Se7 31.6(5) . . ?
Se8A Se8B Sn2 77.8(6) . 3_554 ?
Se7 Se8B Sn2 108.6(4) . 3_554 ?
N2 Ni1 N6 88.1(14) . . ?
N2 Ni1 N5 92(2) . . ?
N6 Ni1 N5 85.5(12) . . ?
N2 Ni1 N1 84.0(14) . . ?
N6 Ni1 N1 170.4(15) . . ?
N5 Ni1 N1 89.4(15) . . ?
N2 Ni1 N4 93.7(14) . . ?
N6 Ni1 N4 96.6(11) . . ?
N5 Ni1 N4 174.1(18) . . ?
N1 Ni1 N4 89.3(14) . . ?
N2 Ni1 N3 177.6(16) . . ?
N6 Ni1 N3 93.7(15) . . ?
N5 Ni1 N3 89.8(19) . . ?
N1 Ni1 N3 94.4(15) . . ?
N4 Ni1 N3 84.6(13) . . ?
C1 N1 Ni1 106(3) . . ?
C1 N1 H1A 110.6 . . ?
Ni1 N1 H1A 110.6 . . ?
C1 N1 H1B 110.6 . . ?
Ni1 N1 H1B 110.6 . . ?
H1A N1 H1B 108.7 . . ?
C2 N2 Ni1 100(2) . . ?
C2 N2 H2A 111.7 . . ?
Ni1 N2 H2A 111.7 . . ?
C2 N2 H2B 111.7 . . ?
Ni1 N2 H2B 111.7 . . ?
H2A N2 H2B 109.4 . . ?
C3B N3 C3A 28(4) . . ?
C3B N3 Ni1 106(4) . . ?
C3A N3 Ni1 100(2) . . ?
C4A N4 C4B 31(7) . . ?
C4A N4 Ni1 102(2) . . ?
C4B N4 Ni1 104(5) . . ?
C5 N5 Ni1 106(3) . . ?
C5 N5 H5A 110.6 . . ?
Ni1 N5 H5A 110.6 . . ?
C5 N5 H5B 110.6 . . ?
Ni1 N5 H5B 110.6 . . ?
H5A N5 H5B 108.8 . . ?
C6 N6 Ni1 103(2) . . ?
C6 N6 H6A 111.1 . . ?
Ni1 N6 H6A 111.1 . . ?
C6 N6 H6B 111.1 . . ?
Ni1 N6 H6B 111.1 . . ?
H6A N6 H6B 109.1 . . ?
N1 C1 C2 102(3) . . ?
N1 C1 H1C 111.5 . . ?
C2 C1 H1C 111.5 . . ?
N1 C1 H1D 111.5 . . ?
C2 C1 H1D 111.5 . . ?
H1C C1 H1D 109.3 . . ?
N2 C2 C1 112(3) . . ?
N2 C2 H2C 109.3 . . ?
C1 C2 H2C 109.3 . . ?
N2 C2 H2D 109.3 . . ?
C1 C2 H2D 109.3 . . ?
H2C C2 H2D 108.0 . . ?
C3B C3A N3 76(3) . . ?
C3B C3A C4A 66(6) . . ?
N3 C3A C4A 110(3) . . ?
C3A C3B N3 76(2) . . ?
C3A C3B C4B 56(9) . . ?
N3 C3B C4B 110(7) . . ?
C4B C4A N4 75(4) . . ?
C4B C4A C3A 56(8) . . ?
N4 C4A C3A 106(3) . . ?
C4A C4B N4 74(4) . . ?
C4A C4B C3B 65(6) . . ?
N4 C4B C3B 115(5) . . ?
N5 C5 C6 110(4) . . ?
N5 C5 H5C 109.6 . . ?
C6 C5 H5C 109.6 . . ?
N5 C5 H5D 109.6 . . ?
C6 C5 H5D 109.6 . . ?
H5C C5 H5D 108.1 . . ?
N6 C6 C5 112(3) . . ?
N6 C6 H6C 109.1 . . ?
C5 C6 H6C 109.1 . . ?
N6 C6 H6D 109.1 . . ?
C5 C6 H6D 109.1 . . ?
H6C C6 H6D 107.8 . . ?

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
Se4 Sn1 Se1 Sn2 143.3(2) . . . . ?
Se3 Sn1 Se1 Sn2 -92.9(3) . . . . ?
Se2 Sn1 Se1 Sn2 14.1(2) . . . . ?
Se4 Sn1 Se1 Sn3 -134.0(2) . . . . ?
Se3 Sn1 Se1 Sn3 -10.3(2) . . . . ?
Se2 Sn1 Se1 Sn3 96.8(2) . . . . ?
Se2 Sn2 Se1 Sn1 -14.2(2) . . . . ?
Se5 Sn2 Se1 Sn1 97.2(2) . . . . ?
Se8B Sn2 Se1 Sn1 -140.5(4) 3 . . . ?
Se6 Sn2 Se1 Sn1 -149.3(17) 3 . . . ?
Se8A Sn2 Se1 Sn1 -144.5(3) 3 . . . ?
Se2 Sn2 Se1 Sn3 -94.31(16) . . . . ?
Se5 Sn2 Se1 Sn3 17.06(14) . . . . ?
Se8B Sn2 Se1 Sn3 139.4(3) 3 . . . ?
Se6 Sn2 Se1 Sn3 130.6(18) 3 . . . ?
Se8A Sn2 Se1 Sn3 135.4(2) 3 . . . ?
Se7 Sn3 Se1 Sn1 131.9(4) . . . . ?
Se5 Sn3 Se1 Sn1 -102.8(3) . . . . ?
Se6 Sn3 Se1 Sn1 -179.9(11) . . . . ?
Se3 Sn3 Se1 Sn1 10.2(2) . . . . ?
Se8A Sn3 Se1 Sn1 125.9(3) . . . . ?
Se7 Sn3 Se1 Sn2 -142.8(3) . . . . ?
Se5 Sn3 Se1 Sn2 -17.47(15) . . . . ?
Se6 Sn3 Se1 Sn2 -94.6(12) . . . . ?
Se3 Sn3 Se1 Sn2 95.51(17) . . . . ?
Se8A Sn3 Se1 Sn2 -148.7(2) . . . . ?
Se5 Sn2 Se2 Sn1 -73.0(2) . . . . ?
Se8B Sn2 Se2 Sn1 71.5(4) 3 . . . ?
Se6 Sn2 Se2 Sn1 -171.6(2) 3 . . . ?
Se8A Sn2 Se2 Sn1 105.0(4) 3 . . . ?
Se1 Sn2 Se2 Sn1 13.8(2) . . . . ?
Se4 Sn1 Se2 Sn2 -137.1(2) . . . . ?
Se1 Sn1 Se2 Sn2 -15.8(2) . . . . ?
Se3 Sn1 Se2 Sn2 86.96(19) . . . . ?
Se7 Sn3 Se3 Sn1 -62.9(3) . . . . ?
Se5 Sn3 Se3 Sn1 70.2(2) . . . . ?
Se6 Sn3 Se3 Sn1 172.39(19) . . . . ?
Se8A Sn3 Se3 Sn1 -99.4(3) . . . . ?
Se1 Sn3 Se3 Sn1 -9.8(2) . . . . ?
Se4 Sn1 Se3 Sn3 134.2(2) . . . . ?
Se1 Sn1 Se3 Sn3 12.6(3) . . . . ?
Se2 Sn1 Se3 Sn3 -86.01(19) . . . . ?
Se7 Sn3 Se5 Sn2 70.3(3) . . . . ?
Se6 Sn3 Se5 Sn2 -172.2(2) . . . . ?
Se3 Sn3 Se5 Sn2 -62.5(2) . . . . ?
Se8A Sn3 Se5 Sn2 105.1(3) . . . . ?
Se1 Sn3 Se5 Sn2 19.84(18) . . . . ?
Se2 Sn2 Se5 Sn3 64.9(2) . . . . ?
Se8B Sn2 Se5 Sn3 -80.9(3) 3 . . . ?
Se6 Sn2 Se5 Sn3 165.17(18) 3 . . . ?
Se8A Sn2 Se5 Sn3 -113.4(3) 3 . . . ?
Se1 Sn2 Se5 Sn3 -21.76(19) . . . . ?
Se7 Sn3 Se6 Sn2 -37.8(3) . . . 3_554 ?
Se5 Sn3 Se6 Sn2 -157.29(19) . . . 3_554 ?
Se3 Sn3 Se6 Sn2 88.0(2) . . . 3_554 ?
Se8A Sn3 Se6 Sn2 -26.4(3) . . . 3_554 ?
Se1 Sn3 Se6 Sn2 -81.5(12) . . . 3_554 ?
Se5 Sn3 Se7 Se8B 138.4(4) . . . . ?
Se6 Sn3 Se7 Se8B 31.5(5) . . . . ?
Se3 Sn3 Se7 Se8B -89.8(4) . . . . ?
Se8A Sn3 Se7 Se8B 10.6(5) . . . . ?
Se1 Sn3 Se7 Se8B -158.4(5) . . . . ?
Se7 Sn3 Se8A Se8B -123(2) . . . . ?
Se5 Sn3 Se8A Se8B 165.5(17) . . . . ?
Se6 Sn3 Se8A Se8B 76.7(19) . . . . ?
Se3 Sn3 Se8A Se8B -27.2(19) . . . . ?
Se1 Sn3 Se8A Se8B -113.3(19) . . . . ?
Se7 Sn3 Se8A Sn2 -173.6(7) . . . 3_554 ?
Se5 Sn3 Se8A Sn2 114.7(3) . . . 3_554 ?
Se6 Sn3 Se8A Sn2 25.9(2) . . . 3_554 ?
Se3 Sn3 Se8A Sn2 -78.0(3) . . . 3_554 ?
Se1 Sn3 Se8A Sn2 -164.1(3) . . . 3_554 ?
Sn3 Se8A Se8B Se7 113(2) . . . . ?
Sn2 Se8A Se8B Se7 166.8(9) 3_554 . . . ?
Sn3 Se8A Se8B Sn2 -53.9(18) . . . 3_554 ?
Sn3 Se7 Se8B Se8A -22.7(10) . . . . ?
Sn3 Se7 Se8B Sn2 -9.0(5) . . . 3_554 ?
N2 Ni1 N1 C1 17(3) . . . . ?
N6 Ni1 N1 C1 -17(10) . . . . ?
N5 Ni1 N1 C1 -75(3) . . . . ?
N4 Ni1 N1 C1 111(3) . . . . ?
N3 Ni1 N1 C1 -164(3) . . . . ?
N6 Ni1 N2 C2 -168(3) . . . . ?
N5 Ni1 N2 C2 106(3) . . . . ?
N1 Ni1 N2 C2 17(3) . . . . ?
N4 Ni1 N2 C2 -72(3) . . . . ?
N3 Ni1 N2 C2 -31(34) . . . . ?
N2 Ni1 N3 C3B -27(35) . . . . ?
N6 Ni1 N3 C3B 110(5) . . . . ?
N5 Ni1 N3 C3B -164(5) . . . . ?
N1 Ni1 N3 C3B -75(5) . . . . ?
N4 Ni1 N3 C3B 14(5) . . . . ?
N2 Ni1 N3 C3A -56(34) . . . . ?
N6 Ni1 N3 C3A 82(3) . . . . ?
N5 Ni1 N3 C3A 167(3) . . . . ?
N1 Ni1 N3 C3A -103(3) . . . . ?
N4 Ni1 N3 C3A -14(3) . . . . ?
N2 Ni1 N4 C4A 159(3) . . . . ?
N6 Ni1 N4 C4A -113(3) . . . . ?
N5 Ni1 N4 C4A -3(13) . . . . ?
N1 Ni1 N4 C4A 75(3) . . . . ?
N3 Ni1 N4 C4A -20(3) . . . . ?
N2 Ni1 N4 C4B -170(7) . . . . ?
N6 Ni1 N4 C4B -82(7) . . . . ?
N5 Ni1 N4 C4B 29(15) . . . . ?
N1 Ni1 N4 C4B 106(7) . . . . ?
N3 Ni1 N4 C4B 12(7) . . . . ?
N2 Ni1 N5 C5 97(4) . . . . ?
N6 Ni1 N5 C5 9(4) . . . . ?
N1 Ni1 N5 C5 -179(4) . . . . ?
N4 Ni1 N5 C5 -101(13) . . . . ?
N3 Ni1 N5 C5 -84(4) . . . . ?
N2 Ni1 N6 C6 -74(3) . . . . ?
N5 Ni1 N6 C6 18(3) . . . . ?
N1 Ni1 N6 C6 -40(9) . . . . ?
N4 Ni1 N6 C6 -168(2) . . . . ?
N3 Ni1 N6 C6 107(3) . . . . ?
Ni1 N1 C1 C2 -46(4) . . . . ?
Ni1 N2 C2 C1 -51(4) . . . . ?
N1 C1 C2 N2 69(5) . . . . ?
Ni1 N3 C3A C3B 105(9) . . . . ?
C3B N3 C3A C4A -57(8) . . . . ?
Ni1 N3 C3A C4A 48(4) . . . . ?
C4A C3A C3B N3 120(5) . . . . ?
N3 C3A C3B C4B -127(4) . . . . ?
C4A C3A C3B C4B -7(6) . . . . ?
Ni1 N3 C3B C3A -82(9) . . . . ?
C3A N3 C3B C4B 45(7) . . . . ?
Ni1 N3 C3B C4B -37(10) . . . . ?
Ni1 N4 C4A C4B 98(11) . . . . ?
C4B N4 C4A C3A -47(11) . . . . ?
Ni1 N4 C4A C3A 50(3) . . . . ?
C3B C3A C4A C4B 166(13) . . . . ?
N3 C3A C4A C4B -131(11) . . . . ?
C3B C3A C4A N4 -135(8) . . . . ?
N3 C3A C4A N4 -71(5) . . . . ?
C3A C4A C4B N4 121(8) . . . . ?
N4 C4A C4B C3B -128(5) . . . . ?
C3A C4A C4B C3B -7(6) . . . . ?
Ni1 N4 C4B C4A -90(12) . . . . ?
C4A N4 C4B C3B 53(6) . . . . ?
Ni1 N4 C4B C3B -37(15) . . . . ?
C3A C3B C4B C4A 166(13) . . . . ?
N3 C3B C4B C4A 110(14) . . . . ?
C3A C3B C4B N4 109(17) . . . . ?
N3 C3B C4B N4 53(17) . . . . ?
Ni1 N5 C5 C6 -35(6) . . . . ?
Ni1 N6 C6 C5 -43(4) . . . . ?
N5 C5 C6 N6 56(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
N1 H1A Se6 0.91 2.90 3.45(5) 120.1 4_565
N1 H1B Se4 0.91 2.62 3.48(4) 159.2 .
N2 H2A Se1 0.91 2.70 3.57(3) 160.0 2_654
N2 H2B Se4 0.91 2.49 3.36(5) 160.9 3_654
N5 H5A Se3 0.91 3.04 3.69(6) 129.6 2_664
N6 H6A Se1 0.91 2.73 3.59(3) 159.8 2_654

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.349
####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1877654'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 Mn N6 Se12 Sn'
_chemical_formula_sum            'C6 H24 Mn N6 Se12 Sn'
_chemical_formula_weight         1301.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.222(2)
_cell_length_b                   12.175(2)
_cell_length_c                   12.394(3)
_cell_angle_alpha                89.37(3)
_cell_angle_beta                 74.97(3)
_cell_angle_gamma                75.66(3)
_cell_volume                     1441.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4896
_cell_measurement_theta_min      3.0629
_cell_measurement_theta_max      27.3048

_exptl_crystal_description       Prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1170
_exptl_absorpt_coefficient_mu    16.468
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.2897
_exptl_absorpt_correction_T_max  0.4931
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10888
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5249
_reflns_number_gt                4430
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5249
_refine_ls_number_parameters     257
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.1759(3) 0.2612(3) 0.7261(3) 0.0553(10) Uani 1 1 d . . .
Se1 Se 0.0214(6) 0.1521(4) 0.8796(5) 0.0621(16) Uani 1 1 d . . .
Se2 Se -0.1972(7) 0.2213(6) 0.8486(7) 0.0751(2) Uani 1 1 d . . .
Se3 Se -0.2172(8) 0.4187(6) 0.8733(6) 0.0945(3) Uani 1 1 d . . .
Se4 Se -0.0408(6) 0.4391(4) 0.7156(5) 0.0620(17) Uani 1 1 d . . .
Se5 Se 0.2226(6) 0.3925(4) 0.8813(5) 0.0679(16) Uani 1 1 d . . .
Se6 Se 0.4521(7) 0.3064(6) 0.8827(7) 0.0804(3) Uani 1 1 d . . .
Se7 Se 0.4440(8) 0.1184(6) 0.8895(6) 0.0832(3) Uani 1 1 d . . .
Se8 Se 0.4020(6) 0.0863(4) 0.7178(5) 0.0793(17) Uani 1 1 d . . .
Se9 Se 0.1259(7) 0.1325(5) 0.5685(5) 0.0784(19) Uani 1 1 d . . .
Se10 Se 0.3063(7) 0.1424(5) 0.4112(5) 0.081(19) Uani 1 1 d . . .
Se11 Se 0.2619(7) 0.3407(6) 0.4090(6) 0.072(2) Uani 1 1 d . . .
Se12 Se 0.3271(8) 0.3758(5) 0.5714(5) 0.070(19) Uani 1 1 d . . .
Mn1 Mn 0.1819(7) 0.7592(5) 0.7067(5) 0.0474(18) Uani 1 1 d D . .
N1 N 0.308(4) 0.835(3) 0.553(2) 0.062(16) Uani 1 1 d D . .
H1A H 0.2826 0.9117 0.5612 0.088 Uiso 1 1 calc R . .
H1B H 0.4005 0.8122 0.5485 0.088 Uiso 1 1 calc R . .
N2 N 0.150(4) 0.672(3) 0.5527(19) 0.059(10) Uani 1 1 d D . .
H2A H 0.1471 0.5997 0.5663 0.074 Uiso 1 1 calc R . .
H2B H 0.0682 0.7089 0.5392 0.074 Uiso 1 1 calc R . .
N3 N 0.373(3) 0.6171(19) 0.718(3) 0.062(2) Uani 1 1 d D . .
H3A H 0.3540 0.5487 0.7226 0.099 Uiso 1 1 calc R . .
H3B H 0.4476 0.6150 0.6597 0.099 Uiso 1 1 calc R . .
N4 N 0.260(4) 0.844(3) 0.836(2) 0.072(2) Uani 1 1 d D . .
H4A H 0.2610 0.9159 0.8184 0.104 Uiso 1 1 calc R . .
H4B H 0.2023 0.8458 0.9047 0.104 Uiso 1 1 calc R . .
N5 N -0.019(3) 0.905(2) 0.729(3) 0.072(4) Uani 1 1 d D . .
H5A H -0.0019 0.9721 0.7399 0.101 Uiso 1 1 calc R . .
H5B H -0.0516 0.9072 0.6677 0.101 Uiso 1 1 calc R . .
N6 N 0.016(3) 0.688(2) 0.834(2) 0.069(18) Uani 1 1 d D . .
H6A H 0.0289 0.6133 0.8182 0.089 Uiso 1 1 calc R . .
H6B H 0.0213 0.6980 0.9040 0.089 Uiso 1 1 calc R . .
C1 C 0.282(6) 0.798(3) 0.450(3) 0.072(16) Uani 1 1 d D . .
H1C H 0.3580 0.8032 0.3859 0.102 Uiso 1 1 calc R . .
H1D H 0.1962 0.8476 0.4393 0.102 Uiso 1 1 calc R . .
C2 C 0.268(5) 0.675(3) 0.455(4) 0.072(16) Uani 1 1 d D . .
H2C H 0.2493 0.6514 0.3868 0.102 Uiso 1 1 calc R . .
H2D H 0.3535 0.6237 0.4631 0.102 Uiso 1 1 calc R . .
C3 C 0.398(4) 0.652(3) 0.824(4) 0.073(15) Uani 1 1 d D . .
H3C H 0.4857 0.6042 0.8314 0.092 Uiso 1 1 calc R . .
H3D H 0.3241 0.6396 0.8860 0.092 Uiso 1 1 calc R . .
C4 C 0.403(4) 0.776(3) 0.833(6) 0.069(15) Uani 1 1 d D . .
H4C H 0.4280 0.7921 0.9003 0.092 Uiso 1 1 calc R . .
H4D H 0.4712 0.7936 0.7686 0.092 Uiso 1 1 calc R . .
C5 C -0.124(4) 0.880(3) 0.828(4) 0.070(2) Uani 1 1 d D . .
H5C H -0.2162 0.9270 0.8307 0.101 Uiso 1 1 calc R . .
H5D H -0.1003 0.8972 0.8962 0.101 Uiso 1 1 calc R . .
C6 C -0.122(2) 0.754(3) 0.820(4) 0.070(2) Uani 1 1 d D . .
H6C H -0.1977 0.7374 0.8782 0.101 Uiso 1 1 calc R . .
H6D H -0.1331 0.7336 0.7479 0.101 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se1 2.703(6) . ?
Sn1 Se8 2.708(6) . ?
Sn1 Se4 2.717(6) . ?
Sn1 Se5 2.721(6) . ?
Sn1 Se12 2.736(7) . ?
Sn1 Se9 2.741(6) . ?
Se1 Se2 2.315(9) . ?
Se2 Se3 2.378(10) . ?
Se3 Se4 2.349(9) . ?
Se5 Se6 2.326(8) . ?
Se6 Se7 2.310(11) . ?
Se7 Se8 2.333(9) . ?
Se9 Se10 2.336(9) . ?
Se10 Se11 2.346(9) . ?
Se11 Se12 2.352(9) . ?
Mn1 N3 2.284(19) . ?
Mn1 N5 2.316(18) . ?
Mn1 N4 2.276(17) . ?
Mn1 N2 2.308(16) . ?
Mn1 N6 2.300(17) . ?
Mn1 N1 2.302(18) . ?
N1 C1 1.477(19) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.480(19) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C3 1.480(19) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C4 1.484(19) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C5 1.487(14) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C6 1.489(19) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 C2 1.540(19) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.530(19) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.542(19) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Sn1 Se8 88.45(19) . . ?
Se1 Sn1 Se4 95.8(2) . . ?
Se8 Sn1 Se4 175.0(2) . . ?
Se1 Sn1 Se5 94.3(2) . . ?
Se8 Sn1 Se5 95.8(2) . . ?
Se4 Sn1 Se5 86.5(2) . . ?
Se1 Sn1 Se12 178.7(2) . . ?
Se8 Sn1 Se12 92.8(2) . . ?
Se4 Sn1 Se12 82.9(2) . . ?
Se5 Sn1 Se12 85.5(2) . . ?
Se1 Sn1 Se9 86.1(2) . . ?
Se8 Sn1 Se9 85.2(2) . . ?
Se4 Sn1 Se9 92.5(2) . . ?
Se5 Sn1 Se9 178.9(2) . . ?
Se12 Sn1 Se9 94.1(2) . . ?
Se2 Se1 Sn1 100.7(3) . . ?
Se1 Se2 Se3 98.6(4) . . ?
Se4 Se3 Se2 99.1(3) . . ?
Se3 Se4 Sn1 102.3(3) . . ?
Se6 Se5 Sn1 103.1(3) . . ?
Se7 Se6 Se5 100.2(3) . . ?
Se6 Se7 Se8 101.7(3) . . ?
Se7 Se8 Sn1 100.5(3) . . ?
Se10 Se9 Sn1 101.7(3) . . ?
Se9 Se10 Se11 98.0(3) . . ?
Se10 Se11 Se12 98.7(3) . . ?
Se11 Se12 Sn1 102.0(3) . . ?
N3 Mn1 N5 169.9(13) . . ?
N3 Mn1 N4 79.5(12) . . ?
N5 Mn1 N4 93.3(14) . . ?
N3 Mn1 N2 94.3(12) . . ?
N5 Mn1 N2 94.0(13) . . ?
N4 Mn1 N2 168.1(12) . . ?
N3 Mn1 N6 96.2(12) . . ?
N5 Mn1 N6 77.7(6) . . ?
N4 Mn1 N6 97.6(12) . . ?
N2 Mn1 N6 93.2(11) . . ?
N3 Mn1 N1 93.6(14) . . ?
N5 Mn1 N1 93.9(12) . . ?
N4 Mn1 N1 94.3(13) . . ?
N2 Mn1 N1 75.8(11) . . ?
N6 Mn1 N1 165.7(13) . . ?
C1 N1 Mn1 110(2) . . ?
C1 N1 H1A 109.8 . . ?
Mn1 N1 H1A 109.8 . . ?
C1 N1 H1B 109.7 . . ?
Mn1 N1 H1B 109.7 . . ?
H1A N1 H1B 108.2 . . ?
C2 N2 Mn1 108(3) . . ?
C2 N2 H2A 110.1 . . ?
Mn1 N2 H2A 110.0 . . ?
C2 N2 H2B 110.0 . . ?
Mn1 N2 H2B 110.0 . . ?
H2A N2 H2B 108.4 . . ?
C3 N3 Mn1 102(2) . . ?
C3 N3 H3A 111.4 . . ?
Mn1 N3 H3A 111.4 . . ?
C3 N3 H3B 111.5 . . ?
Mn1 N3 H3B 111.5 . . ?
H3A N3 H3B 109.3 . . ?
C4 N4 Mn1 108(3) . . ?
C4 N4 H4A 110.2 . . ?
Mn1 N4 H4A 110.2 . . ?
C4 N4 H4B 110.1 . . ?
Mn1 N4 H4B 110.1 . . ?
H4A N4 H4B 108.5 . . ?
C5 N5 Mn1 106.4(14) . . ?
C5 N5 H5A 110.5 . . ?
Mn1 N5 H5A 110.4 . . ?
C5 N5 H5B 110.5 . . ?
Mn1 N5 H5B 110.4 . . ?
H5A N5 H5B 108.6 . . ?
C6 N6 Mn1 105.3(11) . . ?
C6 N6 H6A 110.7 . . ?
Mn1 N6 H6A 110.8 . . ?
C6 N6 H6B 110.6 . . ?
Mn1 N6 H6B 110.7 . . ?
H6A N6 H6B 108.8 . . ?
N1 C1 C2 111(3) . . ?
N1 C1 H1C 109.5 . . ?
C2 C1 H1C 109.4 . . ?
N1 C1 H1D 109.3 . . ?
C2 C1 H1D 109.4 . . ?
H1C C1 H1D 108.0 . . ?
N2 C2 C1 107(3) . . ?
N2 C2 H2C 110.3 . . ?
C1 C2 H2C 110.3 . . ?
N2 C2 H2D 110.3 . . ?
C1 C2 H2D 110.4 . . ?
H2C C2 H2D 108.6 . . ?
N3 C3 C4 115(4) . . ?
N3 C3 H3C 108.6 . . ?
C4 C3 H3C 108.5 . . ?
N3 C3 H3D 108.6 . . ?
C4 C3 H3D 108.5 . . ?
H3C C3 H3D 107.5 . . ?
N4 C4 C3 105(3) . . ?
N4 C4 H4C 110.7 . . ?
C3 C4 H4C 110.7 . . ?
N4 C4 H4D 110.6 . . ?
C3 C4 H4D 110.7 . . ?
H4C C4 H4D 108.8 . . ?
N5 C5 C6 108.8(16) . . ?
N5 C5 H5C 109.8 . . ?
C6 C5 H5C 109.9 . . ?
N5 C5 H5D 110.0 . . ?
C6 C5 H5D 110.0 . . ?
H5C C5 H5D 108.3 . . ?
N6 C6 C5 106.6(18) . . ?
N6 C6 H6C 110.5 . . ?
C5 C6 H6C 110.3 . . ?
N6 C6 H6D 110.4 . . ?
C5 C6 H6D 110.4 . . ?
H6C C6 H6D 108.6 . . ?

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
Se8 Sn1 Se1 Se2 -152.3(3) . . . . ?
Se4 Sn1 Se1 Se2 25.1(3) . . . . ?
Se5 Sn1 Se1 Se2 112.0(3) . . . . ?
Se12 Sn1 Se1 Se2 32(10) . . . . ?
Se9 Sn1 Se1 Se2 -67.0(3) . . . . ?
Sn1 Se1 Se2 Se3 -55.7(4) . . . . ?
Se1 Se2 Se3 Se4 67.6(4) . . . . ?
Se2 Se3 Se4 Sn1 -47.1(4) . . . . ?
Se1 Sn1 Se4 Se3 13.6(3) . . . . ?
Se8 Sn1 Se4 Se3 162(2) . . . . ?
Se5 Sn1 Se4 Se3 -80.3(3) . . . . ?
Se12 Sn1 Se4 Se3 -166.2(3) . . . . ?
Se9 Sn1 Se4 Se3 100.0(3) . . . . ?
Se1 Sn1 Se5 Se6 103.3(3) . . . . ?
Se8 Sn1 Se5 Se6 14.4(3) . . . . ?
Se4 Sn1 Se5 Se6 -161.2(3) . . . . ?
Se12 Sn1 Se5 Se6 -78.0(3) . . . . ?
Se9 Sn1 Se5 Se6 -144(13) . . . . ?
Sn1 Se5 Se6 Se7 -46.2(4) . . . . ?
Se5 Se6 Se7 Se8 64.9(4) . . . . ?
Se6 Se7 Se8 Sn1 -52.2(4) . . . . ?
Se1 Sn1 Se8 Se7 -72.7(3) . . . . ?
Se4 Sn1 Se8 Se7 139(2) . . . . ?
Se5 Sn1 Se8 Se7 21.4(3) . . . . ?
Se12 Sn1 Se8 Se7 107.2(3) . . . . ?
Se9 Sn1 Se8 Se7 -159.0(3) . . . . ?
Se1 Sn1 Se9 Se10 -159.6(3) . . . . ?
Se8 Sn1 Se9 Se10 -70.9(3) . . . . ?
Se4 Sn1 Se9 Se10 104.7(3) . . . . ?
Se5 Sn1 Se9 Se10 87(13) . . . . ?
Se12 Sn1 Se9 Se10 21.6(3) . . . . ?
Sn1 Se9 Se10 Se11 -54.4(3) . . . . ?
Se9 Se10 Se11 Se12 69.0(3) . . . . ?
Se10 Se11 Se12 Sn1 -51.6(3) . . . . ?
Se1 Sn1 Se12 Se11 -82(10) . . . . ?
Se8 Sn1 Se12 Se11 102.9(3) . . . . ?
Se4 Sn1 Se12 Se11 -74.5(3) . . . . ?
Se5 Sn1 Se12 Se11 -161.5(3) . . . . ?
Se9 Sn1 Se12 Se11 17.5(3) . . . . ?
N3 Mn1 N1 C1 101(3) . . . . ?
N5 Mn1 N1 C1 -86(3) . . . . ?
N4 Mn1 N1 C1 -179(3) . . . . ?
N2 Mn1 N1 C1 7(3) . . . . ?
N6 Mn1 N1 C1 -33(7) . . . . ?
N3 Mn1 N2 C2 -69(3) . . . . ?
N5 Mn1 N2 C2 117(3) . . . . ?
N4 Mn1 N2 C2 -11(7) . . . . ?
N6 Mn1 N2 C2 -165(3) . . . . ?
N1 Mn1 N2 C2 24(3) . . . . ?
N5 Mn1 N3 C3 -27(8) . . . . ?
N4 Mn1 N3 C3 17(2) . . . . ?
N2 Mn1 N3 C3 -173(2) . . . . ?
N6 Mn1 N3 C3 -79(2) . . . . ?
N1 Mn1 N3 C3 111(2) . . . . ?
N3 Mn1 N4 C4 14(3) . . . . ?
N5 Mn1 N4 C4 -173(3) . . . . ?
N2 Mn1 N4 C4 -45(8) . . . . ?
N6 Mn1 N4 C4 109(3) . . . . ?
N1 Mn1 N4 C4 -79(3) . . . . ?
N3 Mn1 N5 C5 -40(8) . . . . ?
N4 Mn1 N5 C5 -84(3) . . . . ?
N2 Mn1 N5 C5 106(3) . . . . ?
N6 Mn1 N5 C5 13(3) . . . . ?
N1 Mn1 N5 C5 -178(3) . . . . ?
N3 Mn1 N6 C6 -167(3) . . . . ?
N5 Mn1 N6 C6 21(3) . . . . ?
N4 Mn1 N6 C6 112(3) . . . . ?
N2 Mn1 N6 C6 -73(3) . . . . ?
N1 Mn1 N6 C6 -34(6) . . . . ?
Mn1 N1 C1 C2 -37(5) . . . . ?
Mn1 N2 C2 C1 -50(5) . . . . ?
N1 C1 C2 N2 59(6) . . . . ?
Mn1 N3 C3 C4 -50(3) . . . . ?
Mn1 N4 C4 C3 -41(5) . . . . ?
N3 C3 C4 N4 66(5) . . . . ?
Mn1 N5 C5 C6 -45(4) . . . . ?
Mn1 N6 C6 C5 -51(3) . . . . ?
N5 C5 C6 N6 68(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A Se4 0.90 2.81 3.61(3) 149.2 .
N5 H5A Se1 0.90 2.90 3.73(4) 153.1 1_565
N4 H4B Se1 0.90 3.03 3.92(3) 172.0 2_567
N4 H4A Se8 0.90 2.90 3.72(4) 152.3 1_565
N3 H3A Se12 0.90 2.94 3.66(3) 138.2 .
N2 H2A Se12 0.90 2.90 3.65(3) 141.8 .
N1 H1A Se9 0.90 2.76 3.62(4) 160.5 1_565

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.377
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.375
####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1877655'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 Fe N6 Se12 Sn'
_chemical_formula_sum            'C6 H24 Fe N6 Se12 Sn'
_chemical_formula_weight         1302.37

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.223(2)
_cell_length_b                   12.106(2)
_cell_length_c                   12.263(3)
_cell_angle_alpha                89.40(3)
_cell_angle_beta                 89.40(3)
_cell_angle_gamma                75.45(3)
_cell_volume                     1468.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3593
_cell_measurement_theta_min      3.0816
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_exptl_absorpt_coefficient_mu    16.221
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2938
_exptl_absorpt_correction_T_max  0.2938
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10609
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5352
_reflns_number_gt                4239
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5352
_refine_ls_number_parameters     251
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.8254(6) 0.7367(5) 0.2757(5) 0.063(2) Uani 1 1 d . . .
Se1 Se 0.6699(11) 0.6251(9) 0.4286(9) 0.090(4) Uani 1 1 d D . .
Se2 Se 0.7387(11) 0.6597(9) 0.5961(8) 0.079(3) Uani 1 1 d D . .
Se3 Se 0.7001(10) 0.8595(9) 0.5821(9) 0.084(4) Uani 1 1 d D . .
Se4 Se 0.8709(10) 0.8668(8) 0.4392(8) 0.067(4) Uani 1 1 d D . .
Se5 Se 1.0496(9) 0.5582(7) 0.2816(9) 0.064(4) Uani 1 1 d D . .
Se6 Se 1.2070(11) 0.5759(9) 0.1342(11) 0.079(5) Uani 1 1 d D . .
Se7 Se 1.2047(11) 0.7757(10) 0.1441(13) 0.083(5) Uani 1 1 d D . .
Se8 Se 0.9780(9) 0.8510(8) 0.1216(9) 0.069(3) Uani 1 1 d D . .
Se9 Se 0.7786(10) 0.6081(7) 0.1197(8) 0.076(3) Uani 1 1 d . . .
Se10 Se 0.5428(10) 0.6915(10) 0.1203(12) 0.069(5) Uani 1 1 d . . .
Se11 Se 0.5509(13) 0.8808(9) 0.1147(9) 0.083(4) Uani 1 1 d . . .
Se12 Se 0.5998(9) 0.9185(7) 0.2836(9) 0.066(3) Uani 1 1 d . . .
Fe1 Fe 0.8194(10) 0.2403(8) 0.2967(6) 0.058(3) Uani 1 1 d D . .
N1 N 0.697(4) 0.161(2) 0.191(4) 0.066(5) Uani 1 1 d D . .
H1A H 0.7307 0.1544 0.1224 0.084 Uiso 1 1 calc R . .
H1B H 0.6962 0.0911 0.2160 0.084 Uiso 1 1 calc R . .
N2 N 0.634(3) 0.391(2) 0.272(5) 0.075(3) Uani 1 1 d D . .
H2A H 0.5775 0.3985 0.3296 0.091 Uiso 1 1 calc R . .
H2B H 0.6591 0.4566 0.2618 0.091 Uiso 1 1 calc R . .
N3 N 0.838(5) 0.330(3) 0.4493(15) 0.072(17) Uani 1 1 d D . .
N4 N 0.679(3) 0.196(4) 0.433(2) 0.068(3) Uani 1 1 d D . .
H4A H 0.5957 0.2406 0.4234 0.089 Uiso 1 1 calc R . .
H4B H 0.6750 0.1232 0.4235 0.089 Uiso 1 1 calc R . .
N5 N 0.977(4) 0.078(3) 0.274(3) 0.075(8) Uani 1 1 d D . .
N6 N 0.979(3) 0.298(3) 0.190(3) 0.075(8) Uani 1 1 d D . .
H6A H 0.9494 0.3111 0.1210 0.095 Uiso 1 1 calc R . .
H6B H 0.9940 0.3627 0.2163 0.095 Uiso 1 1 calc R . .
C1 C 0.558(4) 0.236(3) 0.192(4) 0.064(16) Uani 1 1 d D . .
H1C H 0.5139 0.2305 0.2611 0.084 Uiso 1 1 calc R . .
H1D H 0.5046 0.2152 0.1342 0.084 Uiso 1 1 calc R . .
C2 C 0.572(3) 0.359(3) 0.173(4) 0.067(3) Uani 1 1 d D . .
H2C H 0.6289 0.3619 0.1097 0.089 Uiso 1 1 calc R . .
H2D H 0.4842 0.4107 0.1611 0.089 Uiso 1 1 calc R . .
C3A C 0.775(7) 0.312(5) 0.556(2) 0.070(17) Uani 0.50 1 d PD . .
C3B C 0.824(6) 0.273(5) 0.554(3) 0.070(17) Uani 0.50 1 d PD . .
C4 C 0.718(6) 0.207(4) 0.548(2) 0.070(17) Uani 1 1 d D . .
C5A C 1.081(5) 0.088(4) 0.194(6) 0.074(8) Uani 0.60 1 d PD . .
C5B C 1.113(3) 0.098(5) 0.259(5) 0.074(8) Uani 0.40 1 d PD . .
C6 C 1.105(3) 0.205(4) 0.192(4) 0.074(8) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se9 2.601(11) . ?
Sn1 Se4 2.678(10) . ?
Sn1 Se5 2.727(10) . ?
Sn1 Se12 2.760(10) . ?
Sn1 Se1 2.972(13) . ?
Sn1 Se8 2.981(12) . ?
Se1 Se2 2.255(11) . ?
Se2 Se3 2.356(15) . ?
Se3 Se4 2.478(14) . ?
Se5 Se6 2.451(14) . ?
Se6 Se7 2.417(16) . ?
Se7 Se8 2.286(12) . ?
Se9 Se10 2.367(14) . ?
Se10 Se11 2.314(17) . ?
Se11 Se12 2.214(14) . ?
Fe1 N1 2.202(19) . ?
Fe1 N3 2.208(19) . ?
Fe1 N5 2.221(17) . ?
Fe1 N2 2.293(19) . ?
Fe1 N6 2.317(19) . ?
Fe1 N4 2.337(16) . ?
N1 C1 1.48(2) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.48(2) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C3B 1.481(18) . ?
N3 C3A 1.490(19) . ?
N4 C4 1.482(18) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C5A 1.469(19) . ?
N5 C5B 1.482(19) . ?
N6 C6 1.482(19) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 C2 1.540(17) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3A C3B 0.60(2) . ?
C3A C4 1.524(19) . ?
C3B C4 1.505(18) . ?
C5A C6 1.50(2) . ?
C5B C6 1.51(2) . ?

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
Se9 Sn1 Se4 178.8(4) . . ?
Se9 Sn1 Se5 77.9(3) . . ?
Se4 Sn1 Se5 102.1(3) . . ?
Se9 Sn1 Se12 105.1(3) . . ?
Se4 Sn1 Se12 74.9(3) . . ?
Se5 Sn1 Se12 176.4(4) . . ?
Se9 Sn1 Se1 89.4(3) . . ?
Se4 Sn1 Se1 89.4(4) . . ?
Se5 Sn1 Se1 93.6(3) . . ?
Se12 Sn1 Se1 84.6(4) . . ?
Se9 Sn1 Se8 90.6(4) . . ?
Se4 Sn1 Se8 90.6(3) . . ?
Se5 Sn1 Se8 87.2(3) . . ?
Se12 Sn1 Se8 94.7(3) . . ?
Se1 Sn1 Se8 179.2(3) . . ?
Se2 Se1 Sn1 104.9(5) . . ?
Se1 Se2 Se3 98.8(5) . . ?
Se2 Se3 Se4 98.2(5) . . ?
Se3 Se4 Sn1 106.3(4) . . ?
Se6 Se5 Sn1 110.5(4) . . ?
Se7 Se6 Se5 101.6(6) . . ?
Se8 Se7 Se6 98.4(5) . . ?
Se7 Se8 Sn1 109.4(5) . . ?
Se10 Se9 Sn1 93.9(5) . . ?
Se11 Se10 Se9 97.9(6) . . ?
Se12 Se11 Se10 104.6(6) . . ?
Se11 Se12 Sn1 89.4(5) . . ?
N1 Fe1 N3 148.9(19) . . ?
N1 Fe1 N5 84.6(17) . . ?
N3 Fe1 N5 114.2(18) . . ?
N1 Fe1 N2 79.7(8) . . ?
N3 Fe1 N2 82.9(19) . . ?
N5 Fe1 N2 162.9(17) . . ?
N1 Fe1 N6 108.6(18) . . ?
N3 Fe1 N6 99.8(12) . . ?
N5 Fe1 N6 77.6(7) . . ?
N2 Fe1 N6 101.0(10) . . ?
N1 Fe1 N4 82.9(17) . . ?
N3 Fe1 N4 69.1(10) . . ?
N5 Fe1 N4 103.6(16) . . ?
N2 Fe1 N4 81.2(18) . . ?
N6 Fe1 N4 168.5(13) . . ?
C1 N1 Fe1 107.0(14) . . ?
C1 N1 H1A 110.3 . . ?
Fe1 N1 H1A 110.3 . . ?
C1 N1 H1B 110.3 . . ?
Fe1 N1 H1B 110.3 . . ?
H1A N1 H1B 108.6 . . ?
C2 N2 Fe1 102.9(13) . . ?
C2 N2 H2A 111.2 . . ?
Fe1 N2 H2A 111.2 . . ?
C2 N2 H2B 111.1 . . ?
Fe1 N2 H2B 111.1 . . ?
H2A N2 H2B 109.1 . . ?
C3B N3 C3A 23.3(8) . . ?
C3B N3 Fe1 119(2) . . ?
C3A N3 Fe1 125.1(16) . . ?
C4 N4 Fe1 117.5(16) . . ?
C4 N4 H4A 107.9 . . ?
Fe1 N4 H4A 107.9 . . ?
C4 N4 H4B 108.0 . . ?
Fe1 N4 H4B 108.0 . . ?
H4A N4 H4B 107.2 . . ?
C5A N5 C5B 35(4) . . ?
C5A N5 Fe1 113.1(15) . . ?
C5B N5 Fe1 111.9(14) . . ?
C6 N6 Fe1 107.9(13) . . ?
C6 N6 H6A 110.1 . . ?
Fe1 N6 H6A 110.2 . . ?
C6 N6 H6B 110.1 . . ?
Fe1 N6 H6B 110.1 . . ?
H6A N6 H6B 108.4 . . ?
N1 C1 C2 106.5(17) . . ?
N1 C1 H1C 110.4 . . ?
C2 C1 H1C 110.4 . . ?
N1 C1 H1D 110.4 . . ?
C2 C1 H1D 110.5 . . ?
H1C C1 H1D 108.6 . . ?
N2 C2 C1 106.9(16) . . ?
N2 C2 H2C 110.4 . . ?
C1 C2 H2C 110.3 . . ?
N2 C2 H2D 110.3 . . ?
C1 C2 H2D 110.3 . . ?
H2C C2 H2D 108.6 . . ?
C3B C3A N3 77(3) . . ?
C3B C3A C4 77(2) . . ?
N3 C3A C4 109.3(17) . . ?
C3A C3B N3 79(3) . . ?
C3A C3B C4 80(3) . . ?
N3 C3B C4 110.9(17) . . ?
N4 C4 C3B 110.8(15) . . ?
N4 C4 C3A 108.3(16) . . ?
C3B C4 C3A 22.8(8) . . ?
N5 C5A C6 111.8(18) . . ?
N5 C5B C6 110.6(19) . . ?
N6 C6 C5A 113(3) . . ?
N6 C6 C5B 120.4(19) . . ?
C5A C6 C5B 34(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se9 Sn1 Se1 Se2 159.9(5) . . . . ?
Se4 Sn1 Se1 Se2 -20.0(5) . . . . ?
Se5 Sn1 Se1 Se2 82.1(5) . . . . ?
Se12 Sn1 Se1 Se2 -94.9(5) . . . . ?
Se8 Sn1 Se1 Se2 -110(27) . . . . ?
Sn1 Se1 Se2 Se3 53.0(6) . . . . ?
Se1 Se2 Se3 Se4 -65.8(6) . . . . ?
Se2 Se3 Se4 Sn1 51.9(5) . . . . ?
Se9 Sn1 Se4 Se3 -21(18) . . . . ?
Se5 Sn1 Se4 Se3 -112.1(5) . . . . ?
Se12 Sn1 Se4 Se3 65.9(5) . . . . ?
Se1 Sn1 Se4 Se3 -18.6(5) . . . . ?
Se8 Sn1 Se4 Se3 160.6(4) . . . . ?
Se9 Sn1 Se5 Se6 77.8(5) . . . . ?
Se4 Sn1 Se5 Se6 -103.4(5) . . . . ?
Se12 Sn1 Se5 Se6 -135(6) . . . . ?
Se1 Sn1 Se5 Se6 166.4(5) . . . . ?
Se8 Sn1 Se5 Se6 -13.4(5) . . . . ?
Sn1 Se5 Se6 Se7 44.3(6) . . . . ?
Se5 Se6 Se7 Se8 -57.3(7) . . . . ?
Se6 Se7 Se8 Sn1 50.0(7) . . . . ?
Se9 Sn1 Se8 Se7 -100.6(6) . . . . ?
Se4 Sn1 Se8 Se7 79.4(6) . . . . ?
Se5 Sn1 Se8 Se7 -22.7(6) . . . . ?
Se12 Sn1 Se8 Se7 154.3(5) . . . . ?
Se1 Sn1 Se8 Se7 170(27) . . . . ?
Se4 Sn1 Se9 Se10 69(18) . . . . ?
Se5 Sn1 Se9 Se10 159.7(5) . . . . ?
Se12 Sn1 Se9 Se10 -18.3(6) . . . . ?
Se1 Sn1 Se9 Se10 65.9(5) . . . . ?
Se8 Sn1 Se9 Se10 -113.3(5) . . . . ?
Sn1 Se9 Se10 Se11 49.2(6) . . . . ?
Se9 Se10 Se11 Se12 -77.5(7) . . . . ?
Se10 Se11 Se12 Sn1 55.0(6) . . . . ?
Se9 Sn1 Se12 Se11 -20.5(6) . . . . ?
Se4 Sn1 Se12 Se11 160.7(5) . . . . ?
Se5 Sn1 Se12 Se11 -167(6) . . . . ?
Se1 Sn1 Se12 Se11 -108.4(5) . . . . ?
Se8 Sn1 Se12 Se11 71.4(5) . . . . ?
N3 Fe1 N1 C1 42(4) . . . . ?
N5 Fe1 N1 C1 171(2) . . . . ?
N2 Fe1 N1 C1 -15(2) . . . . ?
N6 Fe1 N1 C1 -114(2) . . . . ?
N4 Fe1 N1 C1 67(2) . . . . ?
N1 Fe1 N2 C2 -20(2) . . . . ?
N3 Fe1 N2 C2 -174(2) . . . . ?
N5 Fe1 N2 C2 4(6) . . . . ?
N6 Fe1 N2 C2 88(2) . . . . ?
N4 Fe1 N2 C2 -104(2) . . . . ?
N1 Fe1 N3 C3B 60(5) . . . . ?
N5 Fe1 N3 C3B -63(4) . . . . ?
N2 Fe1 N3 C3B 117(4) . . . . ?
N6 Fe1 N3 C3B -143(4) . . . . ?
N4 Fe1 N3 C3B 33(4) . . . . ?
N1 Fe1 N3 C3A 34(6) . . . . ?
N5 Fe1 N3 C3A -89(5) . . . . ?
N2 Fe1 N3 C3A 90(5) . . . . ?
N6 Fe1 N3 C3A -170(4) . . . . ?
N4 Fe1 N3 C3A 7(4) . . . . ?
N1 Fe1 N4 C4 169(4) . . . . ?
N3 Fe1 N4 C4 -25(4) . . . . ?
N5 Fe1 N4 C4 86(4) . . . . ?
N2 Fe1 N4 C4 -110(4) . . . . ?
N6 Fe1 N4 C4 -9(10) . . . . ?
N1 Fe1 N5 C5A 101(4) . . . . ?
N3 Fe1 N5 C5A -105(4) . . . . ?
N2 Fe1 N5 C5A 78(6) . . . . ?
N6 Fe1 N5 C5A -9(4) . . . . ?
N4 Fe1 N5 C5A -178(4) . . . . ?
N1 Fe1 N5 C5B 139(3) . . . . ?
N3 Fe1 N5 C5B -67(3) . . . . ?
N2 Fe1 N5 C5B 116(5) . . . . ?
N6 Fe1 N5 C5B 29(3) . . . . ?
N4 Fe1 N5 C5B -139(3) . . . . ?
N1 Fe1 N6 C6 -94(3) . . . . ?
N3 Fe1 N6 C6 98(3) . . . . ?
N5 Fe1 N6 C6 -14(3) . . . . ?
N2 Fe1 N6 C6 -177(3) . . . . ?
N4 Fe1 N6 C6 83(8) . . . . ?
Fe1 N1 C1 C2 47(3) . . . . ?
Fe1 N2 C2 C1 51(3) . . . . ?
N1 C1 C2 N2 -69(3) . . . . ?
Fe1 N3 C3A C3B 81(5) . . . . ?
C3B N3 C3A C4 -71(3) . . . . ?
Fe1 N3 C3A C4 10(6) . . . . ?
C4 C3A C3B N3 113.6(15) . . . . ?
N3 C3A C3B C4 -113.6(15) . . . . ?
Fe1 N3 C3B C3A -113(5) . . . . ?
C3A N3 C3B C4 75(3) . . . . ?
Fe1 N3 C3B C4 -38(6) . . . . ?
Fe1 N4 C4 C3B 13(5) . . . . ?
Fe1 N4 C4 C3A 37(5) . . . . ?
C3A C3B C4 N4 88(5) . . . . ?
N3 C3B C4 N4 13(6) . . . . ?
N3 C3B C4 C3A -75(3) . . . . ?
C3B C3A C4 N4 -100(5) . . . . ?
N3 C3A C4 N4 -29(6) . . . . ?
N3 C3A C4 C3B 71(3) . . . . ?
C5B N5 C5A C6 -64(4) . . . . ?
Fe1 N5 C5A C6 32(6) . . . . ?
C5A N5 C5B C6 62(3) . . . . ?
Fe1 N5 C5B C6 -37(5) . . . . ?
Fe1 N6 C6 C5A 37(4) . . . . ?
Fe1 N6 C6 C5B -1(5) . . . . ?
N5 C5A C6 N6 -47(5) . . . . ?
N5 C5A C6 C5B 64(4) . . . . ?
N5 C5B C6 N6 25(6) . . . . ?
N5 C5B C6 C5A -62(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B Se1 0.90 2.93 3.54(4) 126.3 .
N2 H2B Se9 0.90 2.98 3.79(5) 150.0 .
N1 H1B Se12 0.90 2.65 3.50(3) 159.2 1_545

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.621
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.279
####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 1877656'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 N6 Se12 Sn Zn'
_chemical_formula_sum            'C6 H24 N6 Se12 Sn Zn'
_chemical_formula_weight         1311.89

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.156(2)
_cell_length_b                   12.096(2)
_cell_length_c                   12.109(2)
_cell_angle_alpha                89.64(3)
_cell_angle_beta                 75.49(3)
_cell_angle_gamma                75.87(3)
_cell_volume                     1394.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5838
_cell_measurement_theta_min      2.1396
_cell_measurement_theta_max      34.8181

_exptl_crystal_description       Prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    17.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1299
_exptl_absorpt_correction_T_max  0.4793
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10679
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5099
_reflns_number_gt                4004
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5099
_refine_ls_number_parameters     248
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.8221(4) 0.2380(3) 0.2764(3) 0.0338(10) Uani 1 1 d . . .
Se1 Se 0.9832(7) 0.3478(5) 0.1222(6) 0.0484(18) Uani 1 1 d . . .
Se2 Se 1.1991(8) 0.2777(7) 0.1639(6) 0.0601(2) Uani 1 1 d . . .
Se3 Se 1.2181(9) 0.0831(7) 0.1351(7) 0.0671(3) Uani 1 1 d . . .
Se4 Se 1.0367(7) 0.0591(5) 0.2894(6) 0.0487(17) Uani 1 1 d . . .
Se5 Se 0.6680(8) 0.1266(6) 0.4333(6) 0.058(2) Uani 1 1 d . . .
Se6 Se 0.7320(8) 0.1621(7) 0.5973(6) 0.060(2) Uani 1 1 d . . .
Se7 Se 0.6928(8) 0.3590(8) 0.5928(6) 0.065(2) Uani 1 1 d . . .
Se8 Se 0.8772(8) 0.3648(5) 0.4361(5) 0.0499(18) Uani 1 1 d . . .
Se9 Se 0.5989(7) 0.4132(6) 0.2848(6) 0.0503(17) Uani 1 1 d . . .
Se10 Se 0.5650(9) 0.3863(7) 0.1060(7) 0.077(3) Uani 1 1 d . . .
Se11 Se 0.5564(8) 0.1962(8) 0.1073(8) 0.068(3) Uani 1 1 d . . .
Se12 Se 0.7825(7) 0.1080(5) 0.1159(5) 0.0462(17) Uani 1 1 d . . .
Zn1 Zn 0.8193(7) 0.7379(5) 0.2944(5) 0.0366(16) Uani 1 1 d D . .
N1 N 1.014(3) 0.609(3) 0.284(2) 0.070(2) Uani 1 1 d D . .
H1A H 1.0498 0.6197 0.3429 0.091 Uiso 1 1 calc R . .
H1B H 0.9996 0.5388 0.2849 0.091 Uiso 1 1 calc R . .
N2 N 0.978(5) 0.801(4) 0.174(4) 0.077(3) Uani 1 1 d D . .
H2A H 0.9693 0.7889 0.1028 0.104 Uiso 1 1 calc R . .
H2B H 0.9604 0.8766 0.1876 0.104 Uiso 1 1 calc R . .
N3 N 0.636(4) 0.869(3) 0.268(3) 0.070(15) Uani 1 1 d D . .
H3A H 0.5622 0.8750 0.3286 0.094 Uiso 1 1 calc R . .
H3B H 0.6571 0.9376 0.2610 0.094 Uiso 1 1 calc R . .
N4 N 0.752(3) 0.651(3) 0.162(3) 0.071(12) Uani 1 1 d D . .
H4A H 0.8028 0.6581 0.0911 0.099 Uiso 1 1 calc R . .
H4B H 0.7603 0.5765 0.1741 0.099 Uiso 1 1 calc R . .
N5 N 0.860(5) 0.830(3) 0.433(3) 0.07(2) Uani 1 1 d D . .
H5A H 0.9377 0.7929 0.4527 0.081 Uiso 1 1 calc R . .
H5B H 0.8634 0.9020 0.4164 0.081 Uiso 1 1 calc R . .
N6 N 0.685(4) 0.676(5) 0.438(3) 0.079(3) Uani 1 1 d D . .
H6A H 0.5943 0.7103 0.4431 0.106 Uiso 1 1 calc R . .
H6B H 0.6975 0.6001 0.4274 0.106 Uiso 1 1 calc R . .
C1 C 1.110(7) 0.625(3) 0.174(4) 0.073(6) Uani 1 1 d D . .
H1C H 1.0727 0.6113 0.1106 0.092 Uiso 1 1 calc R . .
H1D H 1.2016 0.5721 0.1642 0.092 Uiso 1 1 calc R . .
C2 C 1.123(6) 0.747(5) 0.177(3) 0.078(3) Uani 1 1 d D . .
H2C H 1.1438 0.7688 0.2472 0.094 Uiso 1 1 calc R . .
H2D H 1.1921 0.7628 0.1115 0.094 Uiso 1 1 calc R . .
C3 C 0.599(10) 0.838(6) 0.163(4) 0.079(4) Uani 1 1 d D . .
H3C H 0.6681 0.8483 0.0945 0.101 Uiso 1 1 calc R . .
H3D H 0.5069 0.8825 0.1603 0.101 Uiso 1 1 calc R . .
C4 C 0.603(4) 0.713(5) 0.178(5) 0.087(4) Uani 1 1 d D . .
H4C H 0.5482 0.7032 0.2544 0.111 Uiso 1 1 calc R . .
H4D H 0.5631 0.6847 0.1227 0.111 Uiso 1 1 calc R . .
C5 C 0.729(5) 0.824(4) 0.519(4) 0.068(2) Uani 1 1 d D . .
H5C H 0.6484 0.8620 0.4908 0.094 Uiso 1 1 calc R . .
H5D H 0.7234 0.8653 0.5889 0.094 Uiso 1 1 calc R . .
C6 C 0.723(4) 0.702(3) 0.543(3) 0.083(2) Uani 1 1 d D . .
H6C H 0.8128 0.6541 0.5477 0.105 Uiso 1 1 calc R . .
H6D H 0.6508 0.6975 0.6116 0.105 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se12 2.675(7) . ?
Sn1 Se9 2.680(8) . ?
Sn1 Se4 2.707(7) . ?
Sn1 Se5 2.717(7) . ?
Sn1 Se8 2.720(7) . ?
Sn1 Se1 2.725(7) . ?
Se1 Se2 2.329(10) . ?
Se2 Se3 2.336(12) . ?
Se3 Se4 2.345(10) . ?
Se5 Se6 2.311(11) . ?
Se6 Se7 2.319(12) . ?
Se7 Se8 2.323(10) . ?
Se9 Se10 2.314(11) . ?
Se10 Se11 2.322(13) . ?
Se11 Se12 2.311(10) . ?
Zn1 N2 2.171(3) . ?
Zn1 N1 2.173(19) . ?
Zn1 N6 2.171(2) . ?
Zn1 N5 2.191(5) . ?
Zn1 N3 2.222(3) . ?
Zn1 N4 2.252(4) . ?
N1 C1 1.485(19) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.48(2) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C3 1.48(2) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C4 1.483(19) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C5 1.48(2) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C6 1.48(2) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 C2 1.52(2) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.52(2) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.52(2) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se12 Sn1 Se9 97.1(2) . . ?
Se12 Sn1 Se4 85.7(2) . . ?
Se9 Sn1 Se4 174.5(3) . . ?
Se12 Sn1 Se5 87.2(2) . . ?
Se9 Sn1 Se5 92.2(3) . . ?
Se4 Sn1 Se5 83.3(2) . . ?
Se12 Sn1 Se8 177.0(3) . . ?
Se9 Sn1 Se8 85.6(2) . . ?
Se4 Sn1 Se8 91.7(2) . . ?
Se5 Sn1 Se8 94.1(2) . . ?
Se12 Sn1 Se1 93.8(2) . . ?
Se9 Sn1 Se1 89.2(2) . . ?
Se4 Sn1 Se1 95.4(2) . . ?
Se5 Sn1 Se1 178.3(3) . . ?
Se8 Sn1 Se1 84.9(2) . . ?
Se2 Se1 Sn1 99.8(3) . . ?
Se1 Se2 Se3 98.1(4) . . ?
Se2 Se3 Se4 99.9(3) . . ?
Se3 Se4 Sn1 102.3(3) . . ?
Se6 Se5 Sn1 102.1(3) . . ?
Se5 Se6 Se7 98.8(4) . . ?
Se6 Se7 Se8 97.9(4) . . ?
Se7 Se8 Sn1 100.8(3) . . ?
Se10 Se9 Sn1 99.9(3) . . ?
Se9 Se10 Se11 101.0(4) . . ?
Se12 Se11 Se10 100.7(4) . . ?
Se11 Se12 Sn1 102.5(3) . . ?
N2 Zn1 N1 75.5(18) . . ?
N2 Zn1 N6 169(2) . . ?
N1 Zn1 N6 98.6(16) . . ?
N2 Zn1 N5 88.8(16) . . ?
N1 Zn1 N5 89.4(13) . . ?
N6 Zn1 N5 81.9(16) . . ?
N2 Zn1 N3 95.9(19) . . ?
N1 Zn1 N3 168.6(12) . . ?
N6 Zn1 N3 91.0(16) . . ?
N5 Zn1 N3 98.0(15) . . ?
N2 Zn1 N4 95.7(16) . . ?
N1 Zn1 N4 96.1(12) . . ?
N6 Zn1 N4 94.0(15) . . ?
N5 Zn1 N4 173.6(13) . . ?
N3 Zn1 N4 77.0(14) . . ?
C1 N1 Zn1 105(3) . . ?
C1 N1 H1A 110.7 . . ?
Zn1 N1 H1A 110.7 . . ?
C1 N1 H1B 110.7 . . ?
Zn1 N1 H1B 110.7 . . ?
H1A N1 H1B 108.8 . . ?
C2 N2 Zn1 115(4) . . ?
C2 N2 H2A 108.6 . . ?
Zn1 N2 H2A 108.6 . . ?
C2 N2 H2B 108.6 . . ?
Zn1 N2 H2B 108.6 . . ?
H2A N2 H2B 107.6 . . ?
C3 N3 Zn1 110(4) . . ?
C3 N3 H3A 109.6 . . ?
Zn1 N3 H3A 109.6 . . ?
C3 N3 H3B 109.6 . . ?
Zn1 N3 H3B 109.6 . . ?
H3A N3 H3B 108.1 . . ?
C4 N4 Zn1 103(3) . . ?
C4 N4 H4A 111.1 . . ?
Zn1 N4 H4A 111.1 . . ?
C4 N4 H4B 111.1 . . ?
Zn1 N4 H4B 111.1 . . ?
H4A N4 H4B 109.1 . . ?
C5 N5 Zn1 95(3) . . ?
C5 N5 H5A 112.7 . . ?
Zn1 N5 H5A 112.6 . . ?
C5 N5 H5B 112.6 . . ?
Zn1 N5 H5B 112.6 . . ?
H5A N5 H5B 110.1 . . ?
C6 N6 Zn1 108(2) . . ?
C6 N6 H6A 110.0 . . ?
Zn1 N6 H6A 110.0 . . ?
C6 N6 H6B 110.0 . . ?
Zn1 N6 H6B 110.0 . . ?
H6A N6 H6B 108.4 . . ?
N1 C1 C2 107(3) . . ?
N1 C1 H1C 110.3 . . ?
C2 C1 H1C 110.3 . . ?
N1 C1 H1D 110.3 . . ?
C2 C1 H1D 110.3 . . ?
H1C C1 H1D 108.5 . . ?
N2 C2 C1 96(4) . . ?
N2 C2 H2C 112.6 . . ?
C1 C2 H2C 112.6 . . ?
N2 C2 H2D 112.6 . . ?
C1 C2 H2D 112.6 . . ?
H2C C2 H2D 110.1 . . ?
N3 C3 C4 101(5) . . ?
N3 C3 H3C 111.5 . . ?
C4 C3 H3C 111.5 . . ?
N3 C3 H3D 111.5 . . ?
C4 C3 H3D 111.5 . . ?
H3C C3 H3D 109.3 . . ?
N4 C4 C3 107(6) . . ?
N4 C4 H4C 110.3 . . ?
C3 C4 H4C 110.3 . . ?
N4 C4 H4D 110.3 . . ?
C3 C4 H4D 110.3 . . ?
H4C C4 H4D 108.6 . . ?
N5 C5 C6 112(4) . . ?
N5 C5 H5C 109.2 . . ?
C6 C5 H5C 109.2 . . ?
N5 C5 H5D 109.2 . . ?
C6 C5 H5D 109.2 . . ?
H5C C5 H5D 107.9 . . ?
N6 C6 C5 97(3) . . ?
N6 C6 H6C 112.4 . . ?
C5 C6 H6C 112.4 . . ?
N6 C6 H6D 112.4 . . ?
C5 C6 H6D 112.4 . . ?
H6C C6 H6D 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se12 Sn1 Se1 Se2 -112.4(3) . . . . ?
Se9 Sn1 Se1 Se2 150.5(3) . . . . ?
Se4 Sn1 Se1 Se2 -26.4(3) . . . . ?
Se5 Sn1 Se1 Se2 11(8) . . . . ?
Se8 Sn1 Se1 Se2 64.9(3) . . . . ?
Sn1 Se1 Se2 Se3 56.8(4) . . . . ?
Se1 Se2 Se3 Se4 -68.2(4) . . . . ?
Se2 Se3 Se4 Sn1 46.9(4) . . . . ?
Se12 Sn1 Se4 Se3 81.5(3) . . . . ?
Se9 Sn1 Se4 Se3 -158(2) . . . . ?
Se5 Sn1 Se4 Se3 169.1(4) . . . . ?
Se8 Sn1 Se4 Se3 -96.9(3) . . . . ?
Se1 Sn1 Se4 Se3 -11.9(4) . . . . ?
Se12 Sn1 Se5 Se6 160.6(4) . . . . ?
Se9 Sn1 Se5 Se6 -102.4(4) . . . . ?
Se4 Sn1 Se5 Se6 74.6(4) . . . . ?
Se8 Sn1 Se5 Se6 -16.7(4) . . . . ?
Se1 Sn1 Se5 Se6 37(8) . . . . ?
Sn1 Se5 Se6 Se7 51.3(4) . . . . ?
Se5 Se6 Se7 Se8 -69.9(4) . . . . ?
Se6 Se7 Se8 Sn1 55.4(4) . . . . ?
Se12 Sn1 Se8 Se7 -138(4) . . . . ?
Se9 Sn1 Se8 Se7 69.1(3) . . . . ?
Se4 Sn1 Se8 Se7 -106.1(3) . . . . ?
Se5 Sn1 Se8 Se7 -22.7(4) . . . . ?
Se1 Sn1 Se8 Se7 158.7(3) . . . . ?
Se12 Sn1 Se9 Se10 -23.0(4) . . . . ?
Se4 Sn1 Se9 Se10 -144(2) . . . . ?
Se5 Sn1 Se9 Se10 -110.4(3) . . . . ?
Se8 Sn1 Se9 Se10 155.7(3) . . . . ?
Se1 Sn1 Se9 Se10 70.7(3) . . . . ?
Sn1 Se9 Se10 Se11 52.5(4) . . . . ?
Se9 Se10 Se11 Se12 -64.9(5) . . . . ?
Se10 Se11 Se12 Sn1 45.2(4) . . . . ?
Se9 Sn1 Se12 Se11 -13.1(4) . . . . ?
Se4 Sn1 Se12 Se11 162.1(4) . . . . ?
Se5 Sn1 Se12 Se11 78.7(4) . . . . ?
Se8 Sn1 Se12 Se11 -166(4) . . . . ?
Se1 Sn1 Se12 Se11 -102.8(4) . . . . ?
N2 Zn1 N1 C1 -21(4) . . . . ?
N6 Zn1 N1 C1 168(4) . . . . ?
N5 Zn1 N1 C1 -110(4) . . . . ?
N3 Zn1 N1 C1 21(9) . . . . ?
N4 Zn1 N1 C1 73(4) . . . . ?
N1 Zn1 N2 C2 -17(3) . . . . ?
N6 Zn1 N2 C2 41(11) . . . . ?
N5 Zn1 N2 C2 72(4) . . . . ?
N3 Zn1 N2 C2 170(4) . . . . ?
N4 Zn1 N2 C2 -112(4) . . . . ?
N2 Zn1 N3 C3 81(3) . . . . ?
N1 Zn1 N3 C3 40(9) . . . . ?
N6 Zn1 N3 C3 -108(3) . . . . ?
N5 Zn1 N3 C3 170(3) . . . . ?
N4 Zn1 N3 C3 -14(3) . . . . ?
N2 Zn1 N4 C4 -118(3) . . . . ?
N1 Zn1 N4 C4 166(3) . . . . ?
N6 Zn1 N4 C4 67(3) . . . . ?
N5 Zn1 N4 C4 18(13) . . . . ?
N3 Zn1 N4 C4 -23(3) . . . . ?
N2 Zn1 N5 C5 164(3) . . . . ?
N1 Zn1 N5 C5 -121(2) . . . . ?
N6 Zn1 N5 C5 -22(3) . . . . ?
N3 Zn1 N5 C5 68(2) . . . . ?
N4 Zn1 N5 C5 28(12) . . . . ?
N2 Zn1 N6 C6 17(12) . . . . ?
N1 Zn1 N6 C6 73(3) . . . . ?
N5 Zn1 N6 C6 -15(3) . . . . ?
N3 Zn1 N6 C6 -113(3) . . . . ?
N4 Zn1 N6 C6 170(3) . . . . ?
Zn1 N1 C1 C2 58(5) . . . . ?
Zn1 N2 C2 C1 49(3) . . . . ?
N1 C1 C2 N2 -68(5) . . . . ?
Zn1 N3 C3 C4 46(5) . . . . ?
Zn1 N4 C4 C3 58(4) . . . . ?
N3 C3 C4 N4 -71(6) . . . . ?
Zn1 N5 C5 C6 61(4) . . . . ?
Zn1 N6 C6 C5 45(4) . . . . ?
N5 C5 C6 N6 -77(4) . . . . ?

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
N6 H6B Se8 0.90 3.00 3.79(6) 147.6 .
N6 H6A Se5 0.90 2.95 3.75(5) 148.9 2_666
N5 H5B Se5 0.90 2.92 3.64(3) 138.0 1_565
N5 H5A Se8 0.90 2.91 3.77(4) 160.8 2_766
N4 H4B Se9 0.90 2.97 3.72(4) 142.3 .
N4 H4A Se1 0.90 2.92 3.80(3) 168.0 2_765
N3 H3B Se12 0.90 3.01 3.82(3) 150.1 1_565
N2 H2B Se4 0.90 2.89 3.67(4) 146.4 1_565
N1 H1B Se8 0.90 3.07 3.84(4) 144.7 .
N1 H1A Se8 0.90 2.97 3.86(3) 168.7 2_766

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.385
