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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'O16 Se75 Sn42, 2(Se)'
_chemical_formula_sum            'O16 Se77 Sn42'
_chemical_formula_weight         11321.74

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'
O O 0.0106 0.0060 '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   Pbcn

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

_cell_length_a                   35.2905(11)
_cell_length_b                   24.1793(8)
_cell_length_c                   35.0776(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     29931.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9288
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.15

_exptl_crystal_description       layered
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      2.4
_exptl_crystal_density_diffrn    2.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             19384.0
_exptl_absorpt_coefficient_mu    12.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_T_max  0.316
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            209468
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             26376
_reflns_number_gt                15504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.1091P)²+197.7925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26310
_refine_ls_number_parameters     636
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_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 0.10723(3) 0.48485(4) 0.37804(3) 0.0412(3) Uani 1 1 d . . .
Sn2 Sn 0.10044(3) 0.37886(5) 0.45020(3) 0.0416(3) Uani 1 1 d . . .
Sn3 Sn 0.03540(3) 0.38224(4) 0.37220(3) 0.0407(3) Uani 1 1 d . . .
Sn4 Sn 0.10593(3) 0.27465(4) 0.37794(3) 0.0416(3) Uani 1 1 d . . .
Sn5 Sn 0.17832(3) 0.37786(5) 0.38428(3) 0.0416(3) Uani 1 1 d . . .
Sn6 Sn 0.11346(3) 0.38112(4) 0.30644(3) 0.0401(3) Uani 1 1 d . . .
Sn7 Sn 0.27858(3) 0.42699(5) 0.63025(3) 0.0429(3) Uani 1 1 d . . .
Sn8 Sn 0.17493(3) 0.48566(5) 0.45880(3) 0.0468(3) Uani 1 1 d . . .
Sn9 Sn 0.03743(3) 0.49100(5) 0.29437(3) 0.0463(3) Uani 1 1 d . . .
Sn10 Sn 0.36295(3) 0.34651(4) 0.63632(3) 0.0404(3) Uani 1 1 d . . .
Sn11 Sn 0.25682(3) 0.50842(5) 0.54262(3) 0.0498(3) Uani 1 1 d . . .
Sn12 Sn 0.18671(3) 0.26833(5) 0.30793(3) 0.0483(3) Uani 1 1 d . . .
Sn13 Sn 0.33444(3) 0.54727(5) 0.60927(3) 0.0462(3) Uani 1 1 d . . .
Sn14 Sn 0.34485(3) 0.42513(5) 0.55243(3) 0.0426(3) Uani 1 1 d . . .
Sn15 Sn 0.41922(3) 0.46625(5) 0.61595(3) 0.0437(3) Uani 1 1 d . . .
Sn16 Sn 0.43390(3) 0.33832(5) 0.55667(3) 0.0473(3) Uani 1 1 d . . .
Sn17 Sn 0.29667(3) 0.34317(5) 0.71974(3) 0.0489(3) Uani 1 1 d . . .
Sn18 Sn 0.02306(3) 0.27179(5) 0.44493(3) 0.0478(3) Uani 1 1 d . . .
Sn19 Sn 0.35314(3) 0.46862(5) 0.69362(3) 0.0445(3) Uani 1 1 d . . .
Sn20 Sn 0.41124(4) 0.59502(5) 0.67491(4) 0.0622(4) Uani 1 1 d . . .
Se21 Se 0.0000 0.55599(10) 0.2500 0.0566(7) Uani 1 2 d S . .
Se22 Se 0.14190(5) 0.55844(7) 0.41903(5) 0.0537(5) Uani 1 1 d . . .
Se23 Se 0.16475(5) 0.45658(7) 0.33049(5) 0.0477(4) Uani 1 1 d . . .
Se24 Se 0.20870(5) 0.55796(7) 0.50007(5) 0.0572(5) Uani 1 1 d . . .
Se25 Se -0.01255(5) 0.43695(8) 0.32979(5) 0.0541(5) Uani 1 1 d . . .
Se26 Se 0.05845(5) 0.30433(7) 0.32067(5) 0.0467(4) Uani 1 1 d . . .
Se27 Se 0.41441(4) 0.40421(7) 0.67990(5) 0.0475(4) Uani 1 1 d . . .
Se28 Se 0.05046(4) 0.45775(7) 0.42701(5) 0.0469(4) Uani 1 1 d . . .
Se29 Se 0.06239(5) 0.20039(7) 0.41045(5) 0.0569(5) Uani 1 1 d . . .
Se30 Se 0.33993(5) 0.27562(7) 0.68692(5) 0.0531(5) Uani 1 1 d . . .
Se31 Se 0.07991(5) 0.43514(8) 0.25141(5) 0.0542(5) Uani 1 1 d . . .
Se32 Se 0.29783(5) 0.45203(8) 0.49842(5) 0.0575(5) Uani 1 1 d . . .
Se33 Se 0.23186(5) 0.32002(8) 0.35089(5) 0.0579(5) Uani 1 1 d . . .
Se34 Se -0.02287(5) 0.21749(8) 0.48776(5) 0.0580(5) Uani 1 1 d . . .
Se35 Se 0.22671(5) 0.43131(8) 0.42625(5) 0.0553(5) Uani 1 1 d . . .
Se36 Se 0.28966(5) 0.52241(7) 0.66997(5) 0.0524(5) Uani 1 1 d . . .
Se37 Se 0.07259(5) 0.55955(7) 0.33565(5) 0.0561(5) Uani 1 1 d . . .
Se38 Se 0.15464(5) 0.32669(8) 0.25793(5) 0.0537(5) Uani 1 1 d . . .
Se39 Se 0.30442(5) 0.34286(7) 0.58623(5) 0.0470(4) Uani 1 1 d . . .
Se40 Se 0.15379(5) 0.30028(7) 0.43546(5) 0.0475(4) Uani 1 1 d . . .
Se41 Se 0.23746(5) 0.21243(8) 0.27200(5) 0.0592(5) Uani 1 1 d . . .
Se42 Se -0.02023(5) 0.32899(8) 0.40373(5) 0.0538(5) Uani 1 1 d . . .
Se43 Se 0.21850(5) 0.45452(8) 0.59078(5) 0.0579(5) Uani 1 1 d . . .
Se44 Se 0.38715(5) 0.51891(7) 0.55583(5) 0.0521(4) Uani 1 1 d . . .
Se45 Se 0.05700(5) 0.32367(8) 0.49737(5) 0.0574(5) Uani 1 1 d . . .
Se46 Se 0.14497(5) 0.19896(7) 0.34150(5) 0.0576(5) Uani 1 1 d . . .
Se47 Se 0.23931(5) 0.37153(8) 0.68100(5) 0.0592(5) Uani 1 1 d . . .
Se48 Se 0.46407(5) 0.54524(8) 0.64054(6) 0.0635(5) Uani 1 1 d . . .
Se49 Se 0.13470(5) 0.43159(8) 0.50516(5) 0.0546(5) Uani 1 1 d . . .
Se50 Se 0.40778(5) 0.27306(7) 0.60595(5) 0.0534(5) Uani 1 1 d . . .
Se51 Se 0.38718(5) 0.36699(8) 0.50602(5) 0.0588(5) Uani 1 1 d . . .
Se52 Se 0.36330(6) 0.64113(8) 0.63244(6) 0.0714(6) Uani 1 1 d . . .
Se53 Se 0.28578(5) 0.59774(7) 0.56600(6) 0.0623(5) Uani 1 1 d . . .
Se54 Se 0.47551(5) 0.41404(8) 0.58328(5) 0.0576(5) Uani 1 1 d . . .
Se55 Se 0.38463(6) 0.54809(8) 0.73324(5) 0.0662(5) Uani 1 1 d . . .
Se56 Se 0.32925(6) 0.41975(8) 0.75558(5) 0.0612(5) Uani 1 1 d . . .
Se57 Se 0.44536(7) 0.67819(9) 0.70400(7) 0.0824(7) Uani 1 1 d . . .
Sn58 Sn 0.41911(8) 0.69039(12) 0.77211(8) 0.0719(8) Uani 0.50 1 d PU . .
Sn59 Sn 0.50660(9) 0.69227(12) 0.66575(8) 0.0748(8) Uani 0.50 1 d PU . .
Se60 Se 0.46143(12) 0.76949(17) 0.79578(12) 0.0735(12) Uani 0.50 1 d PU . .
Se61 Se 0.55211(15) 0.6161(2) 0.68549(15) 0.0982(15) Uani 0.50 1 d PU . .
Se62 Se 0.35166(15) 0.7089(3) 0.7807(2) 0.131(2) Uani 0.50 1 d PU . .
Se63 Se 0.5022(2) 0.7134(3) 0.59798(17) 0.158(3) Uani 0.50 1 d PU . .
O1 O 0.1387(3) 0.3357(4) 0.3511(3) 0.042(3) Uani 1 1 d . . .
O2 O 0.1351(3) 0.4233(4) 0.4113(3) 0.042(2) Uani 1 1 d . . .
O3 O 0.0801(3) 0.4241(4) 0.3459(3) 0.039(2) Uani 1 1 d . . .
O5 O 0.3111(3) 0.4719(4) 0.5906(3) 0.040(2) Uani 1 1 d . . .
O4 O 0.0738(3) 0.3369(4) 0.4057(3) 0.043(3) Uani 1 1 d . . .
O6 O 0.3826(3) 0.4044(4) 0.5964(3) 0.041(2) Uani 1 1 d . . .
O7 O 0.3268(3) 0.4061(4) 0.6618(3) 0.041(2) Uani 1 1 d . . .
O8 O 0.3740(3) 0.5071(4) 0.6444(3) 0.043(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O3 2.086(9) . ?
Sn1 O2 2.132(9) . ?
Sn1 Se22 2.5942(19) . ?
Sn1 Se37 2.6399(19) . ?
Sn1 Se23 2.715(2) . ?
Sn1 Se28 2.719(2) . ?
Sn2 O4 2.084(9) . ?
Sn2 O2 2.123(10) . ?
Sn2 Se49 2.6085(19) . ?
Sn2 Se45 2.621(2) . ?
Sn2 Se28 2.7223(19) . ?
Sn2 Se40 2.724(2) . ?
Sn3 O3 2.088(9) . ?
Sn3 O4 2.104(10) . ?
Sn3 Se42 2.595(2) . ?
Sn3 Se25 2.6128(19) . ?
Sn3 Se28 2.7043(19) . ?
Sn3 Se26 2.735(2) . ?
Sn4 O1 2.100(10) . ?
Sn4 O4 2.121(10) . ?
Sn4 Se46 2.623(2) . ?
Sn4 Se29 2.624(2) . ?
Sn4 Se40 2.7031(19) . ?
Sn4 Se26 2.7127(19) . ?
Sn5 O1 2.085(9) . ?
Sn5 O2 2.106(10) . ?
Sn5 Se35 2.5988(18) . ?
Sn5 Se33 2.626(2) . ?
Sn5 Se23 2.723(2) . ?
Sn5 Se40 2.737(2) . ?
Sn6 O3 2.093(10) . ?
Sn6 O1 2.110(9) . ?
Sn6 Se38 2.596(2) . ?
Sn6 Se31 2.6141(19) . ?
Sn6 Se23 2.7051(19) . ?
Sn6 Se26 2.7322(19) . ?
Sn7 O7 2.092(9) . ?
Sn7 O5 2.105(10) . ?
Sn7 Se43 2.6182(19) . ?
Sn7 Se47 2.624(2) . ?
Sn7 Se39 2.712(2) . ?
Sn7 Se36 2.724(2) . ?
Sn8 Se49 2.524(2) . ?
Sn8 Se35 2.524(2) . ?
Sn8 Se22 2.5303(19) . ?
Sn8 Se24 2.5635(19) . ?
Sn9 Se31 2.518(2) . ?
Sn9 Se25 2.523(2) . ?
Sn9 Se37 2.5265(19) . ?
Sn9 Se21 2.5762(18) . ?
Sn10 O6 2.098(10) . ?
Sn10 O7 2.120(9) . ?
Sn10 Se30 2.598(2) . ?
Sn10 Se50 2.6062(19) . ?
Sn10 Se39 2.7132(19) . ?
Sn10 Se27 2.7534(19) . ?
Sn11 Se32 2.521(2) . ?
Sn11 Se43 2.526(2) . ?
Sn11 Se53 2.526(2) . ?
Sn11 Se24 2.5584(19) . ?
Sn12 Se38 2.520(2) . ?
Sn12 Se46 2.524(2) . ?
Sn12 Se33 2.524(2) . ?
Sn12 Se41 2.573(2) . ?
Sn13 O8 2.101(9) . ?
Sn13 O5 2.104(9) . ?
Sn13 Se53 2.596(2) . ?
Sn13 Se52 2.617(2) . ?
Sn13 Se36 2.719(2) . ?
Sn13 Se44 2.728(2) . ?
Sn14 O6 2.097(9) . ?
Sn14 O5 2.119(10) . ?
Sn14 Se32 2.6014(19) . ?
Sn14 Se51 2.619(2) . ?
Sn14 Se44 2.717(2) . ?
Sn14 Se39 2.720(2) . ?
Sn15 O6 2.093(10) . ?
Sn15 O8 2.125(10) . ?
Sn15 Se54 2.618(2) . ?
Sn15 Se48 2.626(2) . ?
Sn15 Se27 2.704(2) . ?
Sn15 Se44 2.7108(19) . ?
Sn16 Se50 2.515(2) . ?
Sn16 Se51 2.521(2) . ?
Sn16 Se54 2.526(2) . ?
Sn16 Se34 2.565(2) 4_556 ?
Sn17 Se30 2.515(2) . ?
Sn17 Se56 2.516(2) . ?
Sn17 Se47 2.533(2) . ?
Sn17 Se41 2.573(2) 2 ?
Sn18 Se42 2.517(2) . ?
Sn18 Se29 2.524(2) . ?
Sn18 Se45 2.528(2) . ?
Sn18 Se34 2.571(2) . ?
Sn19 O8 2.094(10) . ?
Sn19 O7 2.097(10) . ?
Sn19 Se56 2.613(2) . ?
Sn19 Se55 2.619(2) . ?
Sn19 Se27 2.708(2) . ?
Sn19 Se36 2.720(2) . ?
Sn20 Se52 2.515(2) . ?
Sn20 Se55 2.521(3) . ?
Sn20 Se48 2.526(2) . ?
Sn20 Se57 2.556(2) . ?
Se21 Sn9 2.5762(18) 3 ?
Se34 Sn16 2.565(2) 4_456 ?
Se41 Sn17 2.573(2) 2_554 ?
Se57 Sn59 2.567(4) . ?
Se57 Sn58 2.579(4) . ?
Sn58 Se62 2.441(6) . ?
Sn58 Se61 2.544(6) 3_656 ?
Sn58 Se60 2.565(5) . ?
Sn59 Se63 2.436(6) . ?
Sn59 Se61 2.540(6) . ?
Sn59 Se60 2.565(5) 3_656 ?
Se60 Sn59 2.565(5) 3_656 ?
Se61 Sn58 2.544(6) 3_656 ?

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
O3 Sn1 O2 90.9(4) . . ?
O3 Sn1 Se22 178.5(3) . . ?
O2 Sn1 Se22 87.6(3) . . ?
O3 Sn1 Se37 88.0(3) . . ?
O2 Sn1 Se37 178.8(3) . . ?
Se22 Sn1 Se37 93.51(6) . . ?
O3 Sn1 Se23 80.4(3) . . ?
O2 Sn1 Se23 79.4(3) . . ?
Se22 Sn1 Se23 99.24(6) . . ?
Se37 Sn1 Se23 99.93(7) . . ?
O3 Sn1 Se28 80.4(3) . . ?
O2 Sn1 Se28 79.9(3) . . ?
Se22 Sn1 Se28 99.36(7) . . ?
Se37 Sn1 Se28 100.35(7) . . ?
Se23 Sn1 Se28 151.45(7) . . ?
O4 Sn2 O2 91.4(4) . . ?
O4 Sn2 Se49 179.1(3) . . ?
O2 Sn2 Se49 87.7(3) . . ?
O4 Sn2 Se45 87.8(3) . . ?
O2 Sn2 Se45 179.2(3) . . ?
Se49 Sn2 Se45 93.06(6) . . ?
O4 Sn2 Se28 80.0(3) . . ?
O2 Sn2 Se28 80.0(3) . . ?
Se49 Sn2 Se28 100.28(6) . . ?
Se45 Sn2 Se28 99.58(7) . . ?
O4 Sn2 Se40 80.2(3) . . ?
O2 Sn2 Se40 80.4(3) . . ?
Se49 Sn2 Se40 99.26(6) . . ?
Se45 Sn2 Se40 99.73(7) . . ?
Se28 Sn2 Se40 151.61(7) . . ?
O3 Sn3 O4 90.7(4) . . ?
O3 Sn3 Se42 178.9(3) . . ?
O4 Sn3 Se42 89.5(3) . . ?
O3 Sn3 Se25 89.6(3) . . ?
O4 Sn3 Se25 179.0(3) . . ?
Se42 Sn3 Se25 90.23(6) . . ?
O3 Sn3 Se28 80.7(3) . . ?
O4 Sn3 Se28 80.1(3) . . ?
Se42 Sn3 Se28 100.41(7) . . ?
Se25 Sn3 Se28 100.97(6) . . ?
O3 Sn3 Se26 79.4(3) . . ?
O4 Sn3 Se26 79.6(3) . . ?
Se42 Sn3 Se26 99.50(6) . . ?
Se25 Sn3 Se26 99.51(6) . . ?
Se28 Sn3 Se26 151.23(6) . . ?
O1 Sn4 O4 90.1(4) . . ?
O1 Sn4 Se46 89.0(3) . . ?
O4 Sn4 Se46 178.2(3) . . ?
O1 Sn4 Se29 177.6(3) . . ?
O4 Sn4 Se29 88.5(3) . . ?
Se46 Sn4 Se29 92.40(7) . . ?
O1 Sn4 Se40 80.2(2) . . ?
O4 Sn4 Se40 80.1(3) . . ?
Se46 Sn4 Se40 101.28(6) . . ?
Se29 Sn4 Se40 101.44(7) . . ?
O1 Sn4 Se26 79.8(2) . . ?
O4 Sn4 Se26 79.8(3) . . ?
Se46 Sn4 Se26 98.52(6) . . ?
Se29 Sn4 Se26 98.12(6) . . ?
Se40 Sn4 Se26 151.40(7) . . ?
O1 Sn5 O2 91.2(4) . . ?
O1 Sn5 Se35 179.0(3) . . ?
O2 Sn5 Se35 87.8(3) . . ?
O1 Sn5 Se33 88.4(3) . . ?
O2 Sn5 Se33 179.3(3) . . ?
Se35 Sn5 Se33 92.57(6) . . ?
O1 Sn5 Se23 80.6(3) . . ?
O2 Sn5 Se23 79.6(3) . . ?
Se35 Sn5 Se23 99.23(6) . . ?
Se33 Sn5 Se23 100.94(7) . . ?
O1 Sn5 Se40 79.6(3) . . ?
O2 Sn5 Se40 80.4(3) . . ?
Se35 Sn5 Se40 100.21(6) . . ?
Se33 Sn5 Se40 98.93(7) . . ?
Se23 Sn5 Se40 151.40(6) . . ?
O3 Sn6 O1 90.3(4) . . ?
O3 Sn6 Se38 179.3(3) . . ?
O1 Sn6 Se38 89.2(3) . . ?
O3 Sn6 Se31 89.2(3) . . ?
O1 Sn6 Se31 177.9(3) . . ?
Se38 Sn6 Se31 91.31(6) . . ?
O3 Sn6 Se23 80.5(2) . . ?
O1 Sn6 Se23 80.6(3) . . ?
Se38 Sn6 Se23 99.89(6) . . ?
Se31 Sn6 Se23 101.32(6) . . ?
O3 Sn6 Se26 79.4(3) . . ?
O1 Sn6 Se26 79.1(3) . . ?
Se38 Sn6 Se26 99.95(6) . . ?
Se31 Sn6 Se26 98.79(6) . . ?
Se23 Sn6 Se26 151.26(6) . . ?
O7 Sn7 O5 91.7(4) . . ?
O7 Sn7 Se43 179.2(3) . . ?
O5 Sn7 Se43 87.8(3) . . ?
O7 Sn7 Se47 87.0(3) . . ?
O5 Sn7 Se47 178.5(3) . . ?
Se43 Sn7 Se47 93.50(7) . . ?
O7 Sn7 Se39 81.1(3) . . ?
O5 Sn7 Se39 80.1(3) . . ?
Se43 Sn7 Se39 99.32(6) . . ?
Se47 Sn7 Se39 100.40(7) . . ?
O7 Sn7 Se36 79.5(3) . . ?
O5 Sn7 Se36 79.8(3) . . ?
Se43 Sn7 Se36 99.87(7) . . ?
Se47 Sn7 Se36 99.31(7) . . ?
Se39 Sn7 Se36 151.46(7) . . ?
Se49 Sn8 Se35 115.41(8) . . ?
Se49 Sn8 Se22 117.15(7) . . ?
Se35 Sn8 Se22 116.50(8) . . ?
Se49 Sn8 Se24 104.54(7) . . ?
Se35 Sn8 Se24 105.89(7) . . ?
Se22 Sn8 Se24 92.94(6) . . ?
Se31 Sn9 Se25 115.67(7) . . ?
Se31 Sn9 Se37 113.73(7) . . ?
Se25 Sn9 Se37 113.64(7) . . ?
Se31 Sn9 Se21 105.72(6) . . ?
Se25 Sn9 Se21 104.77(6) . . ?
Se37 Sn9 Se21 101.41(7) . . ?
O6 Sn10 O7 91.5(4) . . ?
O6 Sn10 Se30 178.6(3) . . ?
O7 Sn10 Se30 88.4(3) . . ?
O6 Sn10 Se50 88.9(3) . . ?
O7 Sn10 Se50 179.2(3) . . ?
Se30 Sn10 Se50 91.11(6) . . ?
O6 Sn10 Se39 80.8(3) . . ?
O7 Sn10 Se39 80.6(3) . . ?
Se30 Sn10 Se39 100.54(6) . . ?
Se50 Sn10 Se39 100.10(6) . . ?
O6 Sn10 Se27 79.3(3) . . ?
O7 Sn10 Se27 79.5(3) . . ?
Se30 Sn10 Se27 99.28(6) . . ?
Se50 Sn10 Se27 99.89(6) . . ?
Se39 Sn10 Se27 151.42(6) . . ?
Se32 Sn11 Se43 116.07(8) . . ?
Se32 Sn11 Se53 115.45(8) . . ?
Se43 Sn11 Se53 116.14(8) . . ?
Se32 Sn11 Se24 105.98(7) . . ?
Se43 Sn11 Se24 106.04(7) . . ?
Se53 Sn11 Se24 93.31(7) . . ?
Se38 Sn12 Se46 115.77(7) . . ?
Se38 Sn12 Se33 114.95(8) . . ?
Se46 Sn12 Se33 114.77(8) . . ?
Se38 Sn12 Se41 105.42(7) . . ?
Se46 Sn12 Se41 106.60(7) . . ?
Se33 Sn12 Se41 96.50(7) . . ?
O8 Sn13 O5 92.4(4) . . ?
O8 Sn13 Se53 179.5(3) . . ?
O5 Sn13 Se53 88.1(3) . . ?
O8 Sn13 Se52 87.7(3) . . ?
O5 Sn13 Se52 179.9(3) . . ?
Se53 Sn13 Se52 91.80(7) . . ?
O8 Sn13 Se36 79.9(3) . . ?
O5 Sn13 Se36 79.9(3) . . ?
Se53 Sn13 Se36 100.22(7) . . ?
Se52 Sn13 Se36 100.06(7) . . ?
O8 Sn13 Se44 80.4(3) . . ?
O5 Sn13 Se44 80.5(3) . . ?
Se53 Sn13 Se44 99.64(7) . . ?
Se52 Sn13 Se44 99.55(8) . . ?
Se36 Sn13 Se44 151.49(7) . . ?
O6 Sn14 O5 91.1(4) . . ?
O6 Sn14 Se32 179.2(3) . . ?
O5 Sn14 Se32 88.2(3) . . ?
O6 Sn14 Se51 88.1(3) . . ?
O5 Sn14 Se51 179.2(3) . . ?
Se32 Sn14 Se51 92.60(6) . . ?
O6 Sn14 Se44 79.5(3) . . ?
O5 Sn14 Se44 80.5(3) . . ?
Se32 Sn14 Se44 100.01(7) . . ?
Se51 Sn14 Se44 99.32(7) . . ?
O6 Sn14 Se39 80.7(3) . . ?
O5 Sn14 Se39 79.6(3) . . ?
Se32 Sn14 Se39 99.53(7) . . ?
Se51 Sn14 Se39 100.24(7) . . ?
Se44 Sn14 Se39 151.55(7) . . ?
O6 Sn15 O8 91.3(4) . . ?
O6 Sn15 Se54 88.9(3) . . ?
O8 Sn15 Se54 177.8(3) . . ?
O6 Sn15 Se48 178.9(3) . . ?
O8 Sn15 Se48 87.7(3) . . ?
Se54 Sn15 Se48 92.12(7) . . ?
O6 Sn15 Se27 80.6(3) . . ?
O8 Sn15 Se27 79.7(3) . . ?
Se54 Sn15 Se27 98.23(7) . . ?
Se48 Sn15 Se27 99.72(7) . . ?
O6 Sn15 Se44 79.8(3) . . ?
O8 Sn15 Se44 80.5(2) . . ?
Se54 Sn15 Se44 101.70(7) . . ?
Se48 Sn15 Se44 99.53(7) . . ?
Se27 Sn15 Se44 151.62(7) . . ?
Se50 Sn16 Se51 114.66(8) . . ?
Se50 Sn16 Se54 114.44(7) . . ?
Se51 Sn16 Se54 116.19(8) . . ?
Se50 Sn16 Se34 107.79(7) . 4_556 ?
Se51 Sn16 Se34 96.05(7) . 4_556 ?
Se54 Sn16 Se34 105.08(7) . 4_556 ?
Se30 Sn17 Se56 115.41(7) . . ?
Se30 Sn17 Se47 114.55(8) . . ?
Se56 Sn17 Se47 115.73(8) . . ?
Se30 Sn17 Se41 105.72(7) . 2 ?
Se56 Sn17 Se41 104.03(7) . 2 ?
Se47 Sn17 Se41 98.61(7) . 2 ?
Se42 Sn18 Se29 115.76(7) . . ?
Se42 Sn18 Se45 115.63(8) . . ?
Se29 Sn18 Se45 115.31(7) . . ?
Se42 Sn18 Se34 103.50(7) . . ?
Se29 Sn18 Se34 106.12(7) . . ?
Se45 Sn18 Se34 97.29(7) . . ?
O8 Sn19 O7 92.1(4) . . ?
O8 Sn19 Se56 178.2(3) . . ?
O7 Sn19 Se56 88.5(3) . . ?
O8 Sn19 Se55 87.8(3) . . ?
O7 Sn19 Se55 178.7(3) . . ?
Se56 Sn19 Se55 91.57(7) . . ?
O8 Sn19 Se27 80.1(3) . . ?
O7 Sn19 Se27 81.0(3) . . ?
Se56 Sn19 Se27 98.36(7) . . ?
Se55 Sn19 Se27 100.22(7) . . ?
O8 Sn19 Se36 80.0(3) . . ?
O7 Sn19 Se36 79.5(3) . . ?
Se56 Sn19 Se36 101.78(7) . . ?
Se55 Sn19 Se36 99.23(7) . . ?
Se27 Sn19 Se36 151.46(7) . . ?
Se52 Sn20 Se55 115.45(9) . . ?
Se52 Sn20 Se48 115.16(9) . . ?
Se55 Sn20 Se48 116.61(8) . . ?
Se52 Sn20 Se57 101.80(8) . . ?
Se55 Sn20 Se57 101.87(8) . . ?
Se48 Sn20 Se57 102.57(8) . . ?
Sn9 Se21 Sn9 104.82(10) 3 . ?
Sn8 Se22 Sn1 92.63(6) . . ?
Sn6 Se23 Sn1 82.01(5) . . ?
Sn6 Se23 Sn5 82.09(6) . . ?
Sn1 Se23 Sn5 83.21(6) . . ?
Sn11 Se24 Sn8 108.59(7) . . ?
Sn9 Se25 Sn3 95.15(6) . . ?
Sn4 Se26 Sn6 82.89(5) . . ?
Sn4 Se26 Sn3 82.91(5) . . ?
Sn6 Se26 Sn3 82.18(6) . . ?
Sn15 Se27 Sn19 83.02(6) . . ?
Sn15 Se27 Sn10 82.06(5) . . ?
Sn19 Se27 Sn10 82.14(5) . . ?
Sn3 Se28 Sn1 81.85(6) . . ?
Sn3 Se28 Sn2 82.34(6) . . ?
Sn1 Se28 Sn2 83.12(5) . . ?
Sn18 Se29 Sn4 93.57(7) . . ?
Sn17 Se30 Sn10 94.25(7) . . ?
Sn9 Se31 Sn6 95.49(7) . . ?
Sn11 Se32 Sn14 93.07(6) . . ?
Sn12 Se33 Sn5 94.34(6) . . ?
Sn16 Se34 Sn18 106.77(7) 4_456 . ?
Sn8 Se35 Sn5 92.27(6) . . ?
Sn13 Se36 Sn19 82.29(6) . . ?
Sn13 Se36 Sn7 82.53(6) . . ?
Sn19 Se36 Sn7 82.48(6) . . ?
Sn9 Se37 Sn1 95.81(6) . . ?
Sn12 Se38 Sn6 94.54(6) . . ?
Sn7 Se39 Sn10 82.12(5) . . ?
Sn7 Se39 Sn14 82.88(6) . . ?
Sn10 Se39 Sn14 81.90(5) . . ?
Sn4 Se40 Sn2 82.52(5) . . ?
Sn4 Se40 Sn5 82.26(5) . . ?
Sn2 Se40 Sn5 82.25(6) . . ?
Sn17 Se41 Sn12 107.32(7) 2_554 . ?
Sn18 Se42 Sn3 93.34(6) . . ?
Sn11 Se43 Sn7 92.94(6) . . ?
Sn15 Se44 Sn14 82.62(6) . . ?
Sn15 Se44 Sn13 82.43(6) . . ?
Sn14 Se44 Sn13 82.26(6) . . ?
Sn18 Se45 Sn2 94.04(6) . . ?
Sn12 Se46 Sn4 94.02(7) . . ?
Sn17 Se47 Sn7 94.61(6) . . ?
Sn20 Se48 Sn15 93.35(7) . . ?
Sn8 Se49 Sn2 92.16(6) . . ?
Sn16 Se50 Sn10 94.35(7) . . ?
Sn16 Se51 Sn14 94.73(7) . . ?
Sn20 Se52 Sn13 93.52(7) . . ?
Sn11 Se53 Sn13 93.19(7) . . ?
Sn16 Se54 Sn15 94.02(6) . . ?
Sn20 Se55 Sn19 93.31(7) . . ?
Sn17 Se56 Sn19 93.70(7) . . ?
Sn20 Se57 Sn59 107.00(11) . . ?
Sn20 Se57 Sn58 106.88(11) . . ?
Sn59 Se57 Sn58 140.49(12) . . ?
Se62 Sn58 Se61 116.5(3) . 3_656 ?
Se62 Sn58 Se60 113.0(2) . . ?
Se61 Sn58 Se60 96.01(17) 3_656 . ?
Se62 Sn58 Se57 119.1(2) . . ?
Se61 Sn58 Se57 108.51(17) 3_656 . ?
Se60 Sn58 Se57 100.14(16) . . ?
Se63 Sn59 Se61 117.3(3) . . ?
Se63 Sn59 Se60 112.9(2) . 3_656 ?
Se61 Sn59 Se60 96.10(17) . 3_656 ?
Se63 Sn59 Se57 119.0(2) . . ?
Se61 Sn59 Se57 107.09(17) . . ?
Se60 Sn59 Se57 101.06(16) 3_656 . ?
Sn58 Se60 Sn59 83.32(16) . 3_656 ?
Sn59 Se61 Sn58 84.26(17) . 3_656 ?
Sn5 O1 Sn4 117.5(4) . . ?
Sn5 O1 Sn6 116.4(5) . . ?
Sn4 O1 Sn6 117.7(4) . . ?
Sn5 O2 Sn2 116.3(4) . . ?
Sn5 O2 Sn1 116.8(4) . . ?
Sn2 O2 Sn1 116.1(4) . . ?
Sn1 O3 Sn3 116.7(5) . . ?
Sn1 O3 Sn6 116.7(4) . . ?
Sn3 O3 Sn6 118.5(4) . . ?
Sn13 O5 Sn7 117.1(4) . . ?
Sn13 O5 Sn14 116.0(4) . . ?
Sn7 O5 Sn14 116.7(4) . . ?
Sn2 O4 Sn3 117.1(5) . . ?
Sn2 O4 Sn4 116.7(4) . . ?
Sn3 O4 Sn4 117.2(4) . . ?
Sn15 O6 Sn14 117.6(5) . . ?
Sn15 O6 Sn10 117.5(4) . . ?
Sn14 O6 Sn10 116.1(4) . . ?
Sn7 O7 Sn19 117.9(4) . . ?
Sn7 O7 Sn10 115.5(4) . . ?
Sn19 O7 Sn10 116.6(4) . . ?
Sn19 O8 Sn13 117.1(5) . . ?
Sn19 O8 Sn15 116.4(4) . . ?
Sn13 O8 Sn15 116.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.610
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.304
_database_code_depnum_ccdc_archive 'CCDC 982218'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Se7 Sn3, 0.57(C9 H16 N2),0.43(C9 H14 N2)'
_chemical_formula_sum            'C9 H15.14 N2 Se7 Sn3'
_chemical_formula_weight         1060.22

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'
O O 0.0106 0.0060 '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   P2(1)2(1)2

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

_cell_length_a                   13.83800(10)
_cell_length_b                   23.1751(2)
_cell_length_c                   9.80980(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3145.97(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      2.13
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2862
_exptl_absorpt_coefficient_mu    10.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_T_max  0.123
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32850
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.47
_reflns_number_total             6485
_reflns_number_gt                6124
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0621P)²+3.7717P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_number_reflns         6485
_refine_ls_number_parameters     291
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.122
_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 0.51862(4) 0.42203(2) 0.37884(6) 0.02751(13) Uani 1 1 d . . .
Sn2 Sn 0.68541(4) 0.29658(2) 0.45537(6) 0.02624(12) Uani 1 1 d . . .
Sn3 Sn 0.41996(4) 0.27702(2) 0.48222(6) 0.02578(12) Uani 1 1 d . . .
Se4 Se 0.54453(5) 0.34919(3) 0.60784(8) 0.02583(17) Uani 1 1 d . . .
Se5 Se 0.68116(6) 0.38288(3) 0.29180(9) 0.03159(18) Uani 1 1 d . . .
Se6 Se 0.37503(6) 0.35807(3) 0.31434(9) 0.03123(18) Uani 1 1 d . . .
Se7 Se 0.5000 0.5000 0.56024(12) 0.0326(3) Uani 1 2 d S . .
Se8 Se 0.80019(6) 0.29559(4) 0.65573(8) 0.03219(19) Uani 1 1 d . . .
Se9 Se 0.5000 0.5000 0.18716(13) 0.0398(3) Uani 1 2 d S . .
Se10 Se 0.56461(6) 0.21530(3) 0.40792(10) 0.0341(2) Uani 1 1 d . . .
Se11 Se 0.82034(6) 0.24051(4) 0.30547(9) 0.03316(19) Uani 1 1 d . . .
N1 N 0.4701(9) 0.2636(5) 1.0462(11) 0.041(3) Uani 0.570(6) 1 d PDU A 1
H1A H 0.4365 0.2644 1.1199 0.049 Uiso 0.570(6) 1 calc PR A 1
N2 N 0.5638(8) 0.2057(5) 0.8823(11) 0.041(2) Uani 0.570(6) 1 d PDU A 1
C1 C 0.5185(9) 0.3153(5) 0.9898(13) 0.035(3) Uani 0.570(6) 1 d PDU A 1
H1B H 0.5133 0.3469 1.0542 0.042 Uiso 0.570(6) 1 calc PR A 1
H1C H 0.4867 0.3268 0.9060 0.042 Uiso 0.570(6) 1 calc PR A 1
C2 C 0.6229(9) 0.3031(6) 0.9618(14) 0.039(3) Uani 0.570(6) 1 d PDU A 1
H2A H 0.6569 0.2978 1.0473 0.047 Uiso 0.570(6) 1 calc PR A 1
H2B H 0.6514 0.3358 0.9150 0.047 Uiso 0.570(6) 1 calc PR A 1
C3 C 0.6339(9) 0.2501(5) 0.8758(12) 0.029(2) Uani 0.570(6) 1 d PDU A 1
H3B H 0.6868 0.2464 0.8182 0.035 Uiso 0.570(6) 1 calc PR A 1
C4 C 0.5750(15) 0.1567(6) 0.7891(15) 0.060(3) Uani 0.570(6) 1 d PDU A 1
H4A H 0.6215 0.1661 0.7185 0.072 Uiso 0.570(6) 1 calc PR A 1
H4B H 0.5137 0.1479 0.7460 0.072 Uiso 0.570(6) 1 calc PR A 1
C5 C 0.6096(14) 0.1055(8) 0.870(2) 0.078(4) Uani 0.570(6) 1 d PDU A 1
H5A H 0.6583 0.1174 0.9357 0.094 Uiso 0.570(6) 1 calc PR A 1
H5B H 0.6377 0.0768 0.8103 0.094 Uiso 0.570(6) 1 calc PR A 1
C6 C 0.5224(16) 0.0809(8) 0.943(2) 0.086(4) Uani 0.570(6) 1 d PDU A 1
H6A H 0.4751 0.0710 0.8742 0.103 Uiso 0.570(6) 1 calc PR A 1
H6B H 0.5426 0.0450 0.9855 0.103 Uiso 0.570(6) 1 calc PR A 1
C7 C 0.4711(16) 0.1159(8) 1.051(2) 0.079(4) Uani 0.570(6) 1 d PDU A 1
H7A H 0.5181 0.1318 1.1139 0.095 Uiso 0.570(6) 1 calc PR A 1
H7B H 0.4277 0.0911 1.1019 0.095 Uiso 0.570(6) 1 calc PR A 1
C8 C 0.4139(11) 0.1646(6) 0.9862(19) 0.059(3) Uani 0.570(6) 1 d PDU A 1
H8A H 0.3595 0.1751 1.0434 0.071 Uiso 0.570(6) 1 calc PR A 1
H8B H 0.3896 0.1529 0.8975 0.071 Uiso 0.570(6) 1 calc PR A 1
C9 C 0.4833(9) 0.2152(5) 0.9718(12) 0.034(2) Uani 0.570(6) 1 d PDU A 1
N3 N 0.2963(13) 0.4090(7) 0.7835(17) 0.053(3) Uani 0.430(6) 1 d PDU A 2
H3A H 0.3032 0.3732 0.7624 0.063 Uiso 0.430(6) 1 calc PR A 2
N4 N 0.2577(9) 0.5052(4) 0.7213(13) 0.029(3) Uani 0.430(6) 1 d PDU A 2
C11 C 0.324(2) 0.4275(9) 0.922(2) 0.070(4) Uani 0.430(6) 1 d PDU A 2
H11A H 0.3939 0.4297 0.9271 0.084 Uiso 0.430(6) 1 calc PR A 2
H11B H 0.3027 0.3985 0.9867 0.084 Uiso 0.430(6) 1 calc PR A 2
C12 C 0.2816(19) 0.4858(8) 0.963(2) 0.068(4) Uani 0.430(6) 1 d PDU A 2
H12A H 0.2498 0.4942 1.0443 0.081 Uiso 0.430(6) 1 calc PR A 2
C13 C 0.3012(16) 0.5282(7) 0.8461(16) 0.049(4) Uani 0.430(6) 1 d PDU A 2
H13A H 0.2734 0.5656 0.8672 0.059 Uiso 0.430(6) 1 calc PR A 2
H13B H 0.3703 0.5330 0.8337 0.059 Uiso 0.430(6) 1 calc PR A 2
C14 C 0.2270(13) 0.5455(7) 0.616(2) 0.050(4) Uani 0.430(6) 1 d PDU A 2
H14A H 0.2719 0.5682 0.5702 0.060 Uiso 0.430(6) 1 calc PR A 2
C15 C 0.1208(13) 0.5497(8) 0.583(3) 0.061(4) Uani 0.430(6) 1 d PDU A 2
H15A H 0.1064 0.5868 0.5426 0.073 Uiso 0.430(6) 1 calc PR A 2
H15B H 0.0828 0.5457 0.6659 0.073 Uiso 0.430(6) 1 calc PR A 2
C16 C 0.097(2) 0.5012(7) 0.484(2) 0.065(4) Uani 0.430(6) 1 d PDU A 2
H16A H 0.1409 0.5039 0.4073 0.078 Uiso 0.430(6) 1 calc PR A 2
H16B H 0.0322 0.5071 0.4501 0.078 Uiso 0.430(6) 1 calc PR A 2
C17 C 0.1038(13) 0.4405(7) 0.543(3) 0.058(4) Uani 0.430(6) 1 d PDU A 2
H17A H 0.0695 0.4388 0.6292 0.069 Uiso 0.430(6) 1 calc PR A 2
H17B H 0.0739 0.4133 0.4809 0.069 Uiso 0.430(6) 1 calc PR A 2
C18 C 0.2085(12) 0.4245(7) 0.5646(16) 0.046(3) Uani 0.430(6) 1 d PDU A 2
H18A H 0.2405 0.4026 0.4993 0.055 Uiso 0.430(6) 1 calc PR A 2
C19 C 0.2621(12) 0.4439(5) 0.6919(16) 0.038(3) Uani 0.430(6) 1 d PDU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se7 2.5491(10) . ?
Sn1 Se6 2.5584(9) . ?
Sn1 Se5 2.5713(10) . ?
Sn1 Se9 2.6205(10) . ?
Sn1 Se4 2.8328(10) . ?
Sn2 Se8 2.5271(9) . ?
Sn2 Se10 2.5612(9) . ?
Sn2 Se5 2.5647(9) . ?
Sn2 Se11 2.7088(10) . ?
Sn2 Se4 2.7430(9) . ?
Sn3 Se11 2.5304(10) 4_456 ?
Sn3 Se10 2.5659(9) . ?
Sn3 Se6 2.5743(10) . ?
Sn3 Se4 2.6995(9) . ?
Sn3 Se8 2.7222(9) 4_456 ?
Se7 Sn1 2.5491(10) 2_665 ?
Se8 Sn3 2.7222(9) 4_556 ?
Se9 Sn1 2.6205(10) 2_665 ?
Se11 Sn3 2.5304(10) 4_556 ?
N1 C9 1.351(13) . ?
N1 C1 1.479(9) . ?
N1 H1A 0.8600 . ?
N2 C3 1.416(9) . ?
N2 C9 1.435(9) . ?
N2 C4 1.465(9) . ?
C1 C2 1.496(9) . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.498(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3B 0.9300 . ?
C4 C5 1.507(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.514(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.509(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.517(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.524(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N3 C19 1.298(15) . ?
N3 C11 1.474(10) . ?
N3 H3A 0.8600 . ?
N4 C19 1.451(9) . ?
N4 C14 1.456(9) . ?
N4 C13 1.465(9) . ?
C11 C12 1.528(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.535(10) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.507(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.521(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.523(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.510(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.521(10) . ?
C18 H18A 0.9300 . ?

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
Se7 Sn1 Se6 120.32(3) . . ?
Se7 Sn1 Se5 124.78(3) . . ?
Se6 Sn1 Se5 113.12(3) . . ?
Se7 Sn1 Se9 90.13(3) . . ?
Se6 Sn1 Se9 98.38(3) . . ?
Se5 Sn1 Se9 95.22(3) . . ?
Se7 Sn1 Se4 83.20(3) . . ?
Se6 Sn1 Se4 87.08(3) . . ?
Se5 Sn1 Se4 86.69(3) . . ?
Se9 Sn1 Se4 172.92(3) . . ?
Se8 Sn2 Se10 123.02(4) . . ?
Se8 Sn2 Se5 120.53(4) . . ?
Se10 Sn2 Se5 116.42(3) . . ?
Se8 Sn2 Se11 89.12(3) . . ?
Se10 Sn2 Se11 89.91(3) . . ?
Se5 Sn2 Se11 92.88(3) . . ?
Se8 Sn2 Se4 91.53(3) . . ?
Se10 Sn2 Se4 87.83(3) . . ?
Se5 Sn2 Se4 88.75(3) . . ?
Se11 Sn2 Se4 177.63(3) . . ?
Se11 Sn3 Se10 124.70(4) 4_456 . ?
Se11 Sn3 Se6 120.80(3) 4_456 . ?
Se10 Sn3 Se6 114.42(3) . . ?
Se11 Sn3 Se4 94.11(3) 4_456 . ?
Se10 Sn3 Se4 88.68(3) . . ?
Se6 Sn3 Se4 89.67(3) . . ?
Se11 Sn3 Se8 88.75(3) 4_456 4_456 ?
Se10 Sn3 Se8 89.38(3) . 4_456 ?
Se6 Sn3 Se8 89.20(3) . 4_456 ?
Se4 Sn3 Se8 177.12(3) . 4_456 ?
Sn3 Se4 Sn2 85.96(3) . . ?
Sn3 Se4 Sn1 85.78(3) . . ?
Sn2 Se4 Sn1 85.55(3) . . ?
Sn2 Se5 Sn1 95.02(3) . . ?
Sn1 Se6 Sn3 94.41(3) . . ?
Sn1 Se7 Sn1 91.45(4) . 2_665 ?
Sn2 Se8 Sn3 90.09(3) . 4_556 ?
Sn1 Se9 Sn1 88.29(4) 2_665 . ?
Sn2 Se10 Sn3 92.72(3) . . ?
Sn3 Se11 Sn2 90.33(3) 4_556 . ?
C9 N1 C1 114.1(9) . . ?
C9 N1 H1A 122.9 . . ?
C1 N1 H1A 122.9 . . ?
C3 N2 C9 116.5(9) . . ?
C3 N2 C4 117.5(10) . . ?
C9 N2 C4 125.7(11) . . ?
N1 C1 C2 110.7(11) . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 108.1 . . ?
C1 C2 C3 110.8(10) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C2 120.1(10) . . ?
N2 C3 H3B 119.9 . . ?
C2 C3 H3B 119.9 . . ?
N2 C4 C5 108.3(13) . . ?
N2 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C4 C5 C6 107.1(14) . . ?
C4 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C7 C6 C5 120.2(17) . . ?
C7 C6 H6A 107.3 . . ?
C5 C6 H6A 107.3 . . ?
C7 C6 H6B 107.3 . . ?
C5 C6 H6B 107.3 . . ?
H6A C6 H6B 106.9 . . ?
C6 C7 C8 110.6(15) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 106.5(13) . . ?
C7 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N1 C9 N2 124.3(10) . . ?
N1 C9 C8 120.3(10) . . ?
N2 C9 C8 115.3(10) . . ?
C19 N3 C11 123.4(14) . . ?
C19 N3 H3A 118.3 . . ?
C11 N3 H3A 118.3 . . ?
C19 N4 C14 120.0(12) . . ?
C19 N4 C13 120.4(12) . . ?
C14 N4 C13 118.6(12) . . ?
N3 C11 C12 113.7(15) . . ?
N3 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 107.5(15) . . ?
C11 C12 H12A 126.3 . . ?
C13 C12 H12A 126.3 . . ?
N4 C13 C12 108.6(13) . . ?
N4 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
N4 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C15 118.5(15) . . ?
N4 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
C14 C15 C16 107.4(16) . . ?
C14 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C15 C16 C17 115.3(16) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 109.7(15) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C19 120.7(15) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
N3 C19 N4 119.2(12) . . ?
N3 C19 C18 124.3(12) . . ?
N4 C19 C18 115.6(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.234
_database_code_depnum_ccdc_archive 'CCDC 982219'
