# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_120119c
_database_code_depnum_ccdc_archive 'CCDC 1048069'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 N O2 Se Sn'
_chemical_formula_weight         600.10

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   9.9209(9)
_cell_length_b                   14.2128(13)
_cell_length_c                   18.9285(17)
_cell_angle_alpha                109.323(2)
_cell_angle_beta                 101.2380(10)
_cell_angle_gamma                94.0190(10)
_cell_volume                     2444.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5141
_cell_measurement_theta_min      2.7885
_cell_measurement_theta_max      25.643

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4128
_exptl_absorpt_correction_T_max  0.5042
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12463
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8507
_reflns_number_gt                6135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0407P)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         8507
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_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 0.67856(3) 0.66228(2) 0.118769(16) 0.03316(9) Uani 1 1 d . . .
Sn2 Sn 0.29399(3) 0.35288(2) 0.395800(17) 0.04306(10) Uani 1 1 d . . .
Se1 Se 1.10136(5) 1.00038(4) 0.43109(3) 0.05811(16) Uani 1 1 d . . .
Se2 Se -0.20007(6) -0.00567(4) 0.14525(3) 0.06255(17) Uani 1 1 d . . .
O1 O 0.7800(3) 0.7772(2) 0.22127(15) 0.0407(7) Uani 1 1 d . . .
O2 O 0.9502(3) 0.7623(2) 0.15987(16) 0.0445(8) Uani 1 1 d . . .
O3 O 0.1565(3) 0.3009(2) 0.24846(18) 0.0562(9) Uani 1 1 d . . .
O4 O 0.1414(3) 0.2308(2) 0.33500(17) 0.0543(9) Uani 1 1 d . . .
N1 N 1.1386(3) 0.8911(3) 0.29258(19) 0.0345(8) Uani 1 1 d . . .
N2 N -0.0401(4) 0.1478(3) 0.1358(2) 0.0444(9) Uani 1 1 d . . .
C4 C 0.6513(4) 0.7077(3) 0.0218(2) 0.0360(10) Uani 1 1 d . . .
C5 C 0.9087(4) 0.7991(3) 0.2182(2) 0.0343(10) Uani 1 1 d . . .
C6 C 1.2097(4) 0.9543(3) 0.3574(2) 0.0368(10) Uani 1 1 d . . .
C7 C 0.7897(4) 0.5403(3) 0.1160(2) 0.0356(10) Uani 1 1 d . . .
C8 C 0.4933(5) 0.7217(4) -0.0865(3) 0.0620(15) Uani 1 1 d . . .
H8 H 0.4030 0.7207 -0.1123 0.074 Uiso 1 1 calc R . .
C9 C 1.0001(4) 0.8693(3) 0.2907(2) 0.0345(10) Uani 1 1 d . . .
C10 C 0.4852(4) 0.6404(3) 0.1474(2) 0.0339(10) Uani 1 1 d . . .
C11 C 0.9552(4) 0.9156(3) 0.3551(2) 0.0431(11) Uani 1 1 d . . .
C12 C 0.6023(6) 0.7395(4) -0.1170(3) 0.0627(15) Uani 1 1 d . . .
H12 H 0.5859 0.7484 -0.1642 0.075 Uiso 1 1 calc R . .
C13 C 1.3596(4) 0.9866(3) 0.3756(2) 0.0349(10) Uani 1 1 d . . .
C14 C 0.7597(5) 0.7272(3) -0.0093(3) 0.0464(12) Uani 1 1 d . . .
H14 H 0.8504 0.7291 0.0164 0.056 Uiso 1 1 calc R . .
C15 C 0.5171(5) 0.7052(4) -0.0169(3) 0.0489(12) Uani 1 1 d . . .
H15 H 0.4427 0.6925 0.0035 0.059 Uiso 1 1 calc R . .
C16 C 0.7356(5) 0.7440(4) -0.0780(3) 0.0551(13) Uani 1 1 d . . .
H16 H 0.8099 0.7585 -0.0979 0.066 Uiso 1 1 calc R . .
C17 C 0.8309(5) 0.5171(4) 0.1814(3) 0.0506(12) Uani 1 1 d . . .
H17 H 0.8110 0.5563 0.2273 0.061 Uiso 1 1 calc R . .
C18 C 1.4266(4) 1.0669(3) 0.4414(2) 0.0431(11) Uani 1 1 d . . .
H18 H 1.3764 1.1017 0.4758 0.052 Uiso 1 1 calc R . .
C19 C 0.4415(5) 0.5514(3) 0.1565(2) 0.0454(12) Uani 1 1 d . . .
H19 H 0.5011 0.5033 0.1543 0.054 Uiso 1 1 calc R . .
C20 C 0.8199(5) 0.4808(4) 0.0484(3) 0.0544(13) Uani 1 1 d . . .
H20 H 0.7933 0.4956 0.0038 0.065 Uiso 1 1 calc R . .
C21 C 0.3937(4) 0.7096(3) 0.1511(2) 0.0442(11) Uani 1 1 d . . .
H21 H 0.4203 0.7701 0.1452 0.053 Uiso 1 1 calc R . .
C22 C 1.6425(5) 1.0443(4) 0.4048(3) 0.0549(13) Uani 1 1 d . . .
H22 H 1.7376 1.0642 0.4144 0.066 Uiso 1 1 calc R . .
C23 C 1.4352(5) 0.9356(4) 0.3258(3) 0.0501(12) Uani 1 1 d . . .
H23 H 1.3911 0.8811 0.2820 0.060 Uiso 1 1 calc R . .
C24 C 0.3123(5) 0.5324(4) 0.1688(3) 0.0585(14) Uani 1 1 d . . .
H24 H 0.2851 0.4722 0.1750 0.070 Uiso 1 1 calc R . .
C25 C 0.2636(5) 0.6911(4) 0.1632(3) 0.0550(13) Uani 1 1 d . . .
H25 H 0.2033 0.7386 0.1656 0.066 Uiso 1 1 calc R . .
C26 C 0.9016(5) 0.4361(4) 0.1794(3) 0.0615(15) Uani 1 1 d . . .
H26 H 0.9297 0.4215 0.2239 0.074 Uiso 1 1 calc R . .
C27 C 1.5677(5) 1.0952(4) 0.4555(3) 0.0526(13) Uani 1 1 d . . .
H27 H 1.6127 1.1489 0.4996 0.063 Uiso 1 1 calc R . .
C28 C 0.2238(5) 0.6019(4) 0.1718(3) 0.0609(15) Uani 1 1 d . . .
H28 H 0.1359 0.5889 0.1798 0.073 Uiso 1 1 calc R . .
C29 C 0.9302(5) 0.3777(4) 0.1123(4) 0.0656(15) Uani 1 1 d . . .
H29 H 0.9773 0.3231 0.1110 0.079 Uiso 1 1 calc R . .
C30 C 0.8891(6) 0.3999(4) 0.0468(3) 0.0710(16) Uani 1 1 d . . .
H30 H 0.9083 0.3600 0.0010 0.085 Uiso 1 1 calc R . .
C31 C 1.5777(5) 0.9648(4) 0.3403(3) 0.0609(14) Uani 1 1 d . . .
H31 H 1.6285 0.9302 0.3062 0.073 Uiso 1 1 calc R . .
C32 C 0.3234(5) 0.3236(3) 0.5010(2) 0.0409(11) Uani 1 1 d . . .
C34 C -0.1374(5) 0.0756(3) 0.0926(3) 0.0413(11) Uani 1 1 d . . .
C35 C 0.1055(5) 0.2328(4) 0.2651(3) 0.0460(12) Uani 1 1 d . . .
C37 C -0.0030(5) 0.1507(3) 0.2106(2) 0.0439(11) Uani 1 1 d . . .
C38 C 0.4684(4) 0.3293(4) 0.3465(2) 0.0419(11) Uani 1 1 d . . .
C39 C 0.3575(6) 0.2882(4) 0.6383(3) 0.0572(14) Uani 1 1 d . . .
H39 H 0.3693 0.2756 0.6842 0.069 Uiso 1 1 calc R . .
C40 C 0.4692(5) 0.3070(4) 0.6113(3) 0.0547(13) Uani 1 1 d . . .
H40 H 0.5579 0.3078 0.6391 0.066 Uiso 1 1 calc R . .
C41 C 0.2177(4) 0.4920(3) 0.4107(3) 0.0445(11) Uani 1 1 d . . .
C43 C -0.0697(5) 0.0801(4) 0.2305(3) 0.0550(13) Uani 1 1 d . . .
C44 C 0.4532(5) 0.3250(3) 0.5429(2) 0.0428(11) Uani 1 1 d . . .
H44 H 0.5311 0.3382 0.5253 0.051 Uiso 1 1 calc R . .
C45 C -0.1949(5) 0.0557(3) 0.0116(3) 0.0476(12) Uani 1 1 d . . .
C46 C 0.5396(5) 0.4063(4) 0.3328(3) 0.0569(14) Uani 1 1 d . . .
H46 H 0.5106 0.4694 0.3453 0.068 Uiso 1 1 calc R . .
C47 C 0.2102(5) 0.3059(4) 0.5294(3) 0.0621(15) Uani 1 1 d . . .
H47 H 0.1213 0.3060 0.5024 0.075 Uiso 1 1 calc R . .
C48 C 0.2278(6) 0.2879(5) 0.5980(3) 0.0703(17) Uani 1 1 d . . .
H48 H 0.1508 0.2755 0.6165 0.084 Uiso 1 1 calc R . .
C49 C 0.1927(5) 0.5328(4) 0.3538(3) 0.0563(13) Uani 1 1 d . . .
H49 H 0.2019 0.4961 0.3047 0.068 Uiso 1 1 calc R . .
C50 C 0.5131(5) 0.2374(4) 0.3268(3) 0.0548(13) Uani 1 1 d . . .
H50 H 0.4657 0.1845 0.3349 0.066 Uiso 1 1 calc R . .
C51 C 0.2035(5) 0.5490(4) 0.4836(3) 0.0555(13) Uani 1 1 d . . .
H51 H 0.2201 0.5229 0.5230 0.067 Uiso 1 1 calc R . .
C52 C 0.1652(6) 0.6434(5) 0.4981(3) 0.0707(16) Uani 1 1 d . . .
H52 H 0.1557 0.6804 0.5471 0.085 Uiso 1 1 calc R . .
C53 C -0.1196(6) 0.0929(4) -0.0302(3) 0.0621(14) Uani 1 1 d . . .
H53 H -0.0326 0.1310 -0.0058 0.075 Uiso 1 1 calc R . .
C54 C 0.6966(6) 0.2976(5) 0.2827(3) 0.0729(17) Uani 1 1 d . . .
H54 H 0.7741 0.2870 0.2618 0.088 Uiso 1 1 calc R . .
C55 C 0.6532(6) 0.3901(5) 0.3008(3) 0.0699(16) Uani 1 1 d . . .
H55 H 0.7002 0.4421 0.2914 0.084 Uiso 1 1 calc R . .
C56 C -0.3240(6) 0.0003(4) -0.0260(3) 0.0730(17) Uani 1 1 d . . .
H56 H -0.3766 -0.0258 0.0007 0.088 Uiso 1 1 calc R . .
C57 C 0.1541(5) 0.6277(4) 0.3687(3) 0.0667(15) Uani 1 1 d . . .
H57 H 0.1368 0.6543 0.3296 0.080 Uiso 1 1 calc R . .
C58 C 0.6266(6) 0.2216(5) 0.2952(3) 0.0682(16) Uani 1 1 d . . .
H58 H 0.6556 0.1586 0.2825 0.082 Uiso 1 1 calc R . .
C59 C -0.3759(7) -0.0168(5) -0.1032(4) 0.090(2) Uani 1 1 d . . .
H59 H -0.4638 -0.0532 -0.1279 0.107 Uiso 1 1 calc R . .
C60 C -0.1711(7) 0.0744(4) -0.1070(3) 0.0732(17) Uani 1 1 d . . .
H60 H -0.1186 0.0996 -0.1342 0.088 Uiso 1 1 calc R . .
C61 C 0.1412(5) 0.6828(4) 0.4417(4) 0.0680(16) Uani 1 1 d . . .
H61 H 0.1160 0.7470 0.4521 0.082 Uiso 1 1 calc R . .
C62 C -0.2983(7) 0.0195(5) -0.1435(3) 0.0818(19) Uani 1 1 d . . .
H62 H -0.3326 0.0067 -0.1957 0.098 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 O1 2.087(3) . ?
Sn1 C7 2.111(4) . ?
Sn1 C4 2.116(4) . ?
Sn1 C10 2.122(4) . ?
Sn2 O4 2.063(3) . ?
Sn2 C38 2.117(4) . ?
Sn2 C41 2.118(5) . ?
Sn2 C32 2.136(4) . ?
Se1 C11 1.849(4) . ?
Se1 C6 1.899(4) . ?
Se2 C43 1.851(5) . ?
Se2 C34 1.902(4) . ?
O1 C5 1.310(4) . ?
O2 C5 1.220(5) . ?
O3 C35 1.219(5) . ?
O4 C35 1.312(5) . ?
N1 C6 1.286(5) . ?
N1 C9 1.378(5) . ?
N2 C34 1.286(5) . ?
N2 C37 1.377(5) . ?
C4 C14 1.375(6) . ?
C4 C15 1.381(6) . ?
C5 C9 1.478(5) . ?
C6 C13 1.463(5) . ?
C7 C17 1.377(6) . ?
C7 C20 1.383(6) . ?
C8 C12 1.366(7) . ?
C8 C15 1.392(6) . ?
C8 H8 0.9300 . ?
C9 C11 1.356(6) . ?
C10 C21 1.378(6) . ?
C10 C19 1.385(6) . ?
C12 C16 1.368(7) . ?
C12 H12 0.9300 . ?
C13 C23 1.371(6) . ?
C13 C18 1.388(5) . ?
C14 C16 1.378(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C26 1.383(7) . ?
C17 H17 0.9300 . ?
C18 C27 1.377(6) . ?
C18 H18 0.9300 . ?
C19 C24 1.371(6) . ?
C19 H19 0.9300 . ?
C20 C30 1.374(7) . ?
C20 H20 0.9300 . ?
C21 C25 1.377(6) . ?
C21 H21 0.9300 . ?
C22 C31 1.364(6) . ?
C22 C27 1.374(7) . ?
C22 H22 0.9300 . ?
C23 C31 1.392(6) . ?
C23 H23 0.9300 . ?
C24 C28 1.361(7) . ?
C24 H24 0.9300 . ?
C25 C28 1.371(7) . ?
C25 H25 0.9300 . ?
C26 C29 1.362(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.373(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C44 1.369(6) . ?
C32 C47 1.379(6) . ?
C34 C45 1.450(6) . ?
C35 C37 1.476(6) . ?
C37 C43 1.356(6) . ?
C38 C50 1.365(6) . ?
C38 C46 1.383(6) . ?
C39 C40 1.353(7) . ?
C39 C48 1.361(7) . ?
C39 H39 0.9300 . ?
C40 C44 1.383(6) . ?
C40 H40 0.9300 . ?
C41 C49 1.373(6) . ?
C41 C51 1.390(6) . ?
C44 H44 0.9300 . ?
C45 C56 1.379(6) . ?
C45 C53 1.383(6) . ?
C46 C55 1.379(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.385(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C57 1.381(7) . ?
C49 H49 0.9300 . ?
C50 C58 1.372(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(7) . ?
C51 H51 0.9300 . ?
C52 C61 1.351(8) . ?
C52 H52 0.9300 . ?
C53 C60 1.372(7) . ?
C53 H53 0.9300 . ?
C54 C58 1.354(8) . ?
C54 C55 1.367(8) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C59 1.384(8) . ?
C56 H56 0.9300 . ?
C57 C61 1.382(7) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C62 1.369(8) . ?
C59 H59 0.9300 . ?
C60 C62 1.358(7) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 H62 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
O1 Sn1 C7 104.35(14) . . ?
O1 Sn1 C4 113.42(14) . . ?
C7 Sn1 C4 117.41(16) . . ?
O1 Sn1 C10 98.03(13) . . ?
C7 Sn1 C10 111.54(16) . . ?
C4 Sn1 C10 110.30(16) . . ?
O4 Sn2 C38 107.84(15) . . ?
O4 Sn2 C41 112.38(15) . . ?
C38 Sn2 C41 117.69(18) . . ?
O4 Sn2 C32 94.99(14) . . ?
C38 Sn2 C32 111.85(17) . . ?
C41 Sn2 C32 109.78(17) . . ?
C11 Se1 C6 85.10(18) . . ?
C43 Se2 C34 85.3(2) . . ?
C5 O1 Sn1 108.6(2) . . ?
C35 O4 Sn2 106.2(3) . . ?
C6 N1 C9 113.9(3) . . ?
C34 N2 C37 113.7(4) . . ?
C14 C4 C15 119.0(4) . . ?
C14 C4 Sn1 122.7(3) . . ?
C15 C4 Sn1 117.8(3) . . ?
O2 C5 O1 122.0(4) . . ?
O2 C5 C9 122.6(4) . . ?
O1 C5 C9 115.3(4) . . ?
N1 C6 C13 124.9(4) . . ?
N1 C6 Se1 113.2(3) . . ?
C13 C6 Se1 121.9(3) . . ?
C17 C7 C20 118.7(4) . . ?
C17 C7 Sn1 120.5(3) . . ?
C20 C7 Sn1 120.8(3) . . ?
C12 C8 C15 120.2(5) . . ?
C12 C8 H8 119.9 . . ?
C15 C8 H8 119.9 . . ?
C11 C9 N1 117.9(4) . . ?
C11 C9 C5 123.8(4) . . ?
N1 C9 C5 118.2(3) . . ?
C21 C10 C19 117.5(4) . . ?
C21 C10 Sn1 121.8(3) . . ?
C19 C10 Sn1 120.5(3) . . ?
C9 C11 Se1 109.8(3) . . ?
C8 C12 C16 120.1(5) . . ?
C8 C12 H12 120.0 . . ?
C16 C12 H12 120.0 . . ?
C23 C13 C18 119.4(4) . . ?
C23 C13 C6 118.6(4) . . ?
C18 C13 C6 122.0(4) . . ?
C4 C14 C16 120.8(4) . . ?
C4 C14 H14 119.6 . . ?
C16 C14 H14 119.6 . . ?
C4 C15 C8 119.9(4) . . ?
C4 C15 H15 120.1 . . ?
C8 C15 H15 120.1 . . ?
C12 C16 C14 120.0(4) . . ?
C12 C16 H16 120.0 . . ?
C14 C16 H16 120.0 . . ?
C7 C17 C26 120.5(5) . . ?
C7 C17 H17 119.7 . . ?
C26 C17 H17 119.7 . . ?
C27 C18 C13 119.8(4) . . ?
C27 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C10 121.4(5) . . ?
C24 C19 H19 119.3 . . ?
C10 C19 H19 119.3 . . ?
C30 C20 C7 120.3(5) . . ?
C30 C20 H20 119.8 . . ?
C7 C20 H20 119.8 . . ?
C25 C21 C10 121.5(5) . . ?
C25 C21 H21 119.3 . . ?
C10 C21 H21 119.3 . . ?
C31 C22 C27 120.2(4) . . ?
C31 C22 H22 119.9 . . ?
C27 C22 H22 119.9 . . ?
C13 C23 C31 120.4(4) . . ?
C13 C23 H23 119.8 . . ?
C31 C23 H23 119.8 . . ?
C28 C24 C19 119.8(5) . . ?
C28 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C28 C25 C21 119.5(5) . . ?
C28 C25 H25 120.3 . . ?
C21 C25 H25 120.3 . . ?
C29 C26 C17 120.2(5) . . ?
C29 C26 H26 119.9 . . ?
C17 C26 H26 119.9 . . ?
C22 C27 C18 120.4(4) . . ?
C22 C27 H27 119.8 . . ?
C18 C27 H27 119.8 . . ?
C24 C28 C25 120.3(4) . . ?
C24 C28 H28 119.8 . . ?
C25 C28 H28 119.8 . . ?
C26 C29 C30 119.7(5) . . ?
C26 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C20 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C20 C30 H30 119.7 . . ?
C22 C31 C23 119.7(5) . . ?
C22 C31 H31 120.1 . . ?
C23 C31 H31 120.1 . . ?
C44 C32 C47 118.5(4) . . ?
C44 C32 Sn2 121.7(3) . . ?
C47 C32 Sn2 119.9(3) . . ?
N2 C34 C45 124.6(4) . . ?
N2 C34 Se2 113.1(3) . . ?
C45 C34 Se2 122.3(3) . . ?
O3 C35 O4 120.9(4) . . ?
O3 C35 C37 123.4(4) . . ?
O4 C35 C37 115.6(4) . . ?
C43 C37 N2 118.6(4) . . ?
C43 C37 C35 123.9(4) . . ?
N2 C37 C35 117.5(4) . . ?
C50 C38 C46 118.2(4) . . ?
C50 C38 Sn2 120.9(3) . . ?
C46 C38 Sn2 120.9(4) . . ?
C40 C39 C48 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C48 C39 H39 120.2 . . ?
C39 C40 C44 120.8(5) . . ?
C39 C40 H40 119.6 . . ?
C44 C40 H40 119.6 . . ?
C49 C41 C51 118.1(5) . . ?
C49 C41 Sn2 123.4(4) . . ?
C51 C41 Sn2 118.2(4) . . ?
C37 C43 Se2 109.3(4) . . ?
C32 C44 C40 120.4(4) . . ?
C32 C44 H44 119.8 . . ?
C40 C44 H44 119.8 . . ?
C56 C45 C53 118.0(5) . . ?
C56 C45 C34 122.0(5) . . ?
C53 C45 C34 120.0(4) . . ?
C55 C46 C38 120.4(5) . . ?
C55 C46 H46 119.8 . . ?
C38 C46 H46 119.8 . . ?
C32 C47 C48 120.5(5) . . ?
C32 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C39 C48 C47 120.2(5) . . ?
C39 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C41 C49 C57 120.9(5) . . ?
C41 C49 H49 119.6 . . ?
C57 C49 H49 119.6 . . ?
C38 C50 C58 121.3(5) . . ?
C38 C50 H50 119.4 . . ?
C58 C50 H50 119.4 . . ?
C52 C51 C41 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C41 C51 H51 119.6 . . ?
C61 C52 C51 120.6(5) . . ?
C61 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C60 C53 C45 121.1(5) . . ?
C60 C53 H53 119.4 . . ?
C45 C53 H53 119.4 . . ?
C58 C54 C55 119.9(5) . . ?
C58 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C46 120.0(5) . . ?
C54 C55 H55 120.0 . . ?
C46 C55 H55 120.0 . . ?
C45 C56 C59 120.4(6) . . ?
C45 C56 H56 119.8 . . ?
C59 C56 H56 119.8 . . ?
C49 C57 C61 119.8(5) . . ?
C49 C57 H57 120.1 . . ?
C61 C57 H57 120.1 . . ?
C54 C58 C50 120.2(5) . . ?
C54 C58 H58 119.9 . . ?
C50 C58 H58 119.9 . . ?
C62 C59 C56 120.3(6) . . ?
C62 C59 H59 119.8 . . ?
C56 C59 H59 119.8 . . ?
C62 C60 C53 120.4(6) . . ?
C62 C60 H60 119.8 . . ?
C53 C60 H60 119.8 . . ?
C52 C61 C57 119.9(6) . . ?
C52 C61 H61 120.1 . . ?
C57 C61 H61 120.1 . . ?
C60 C62 C59 119.7(6) . . ?
C60 C62 H62 120.1 . . ?
C59 C62 H62 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_111212f
_database_code_depnum_ccdc_archive 'CCDC 1048070'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H192 N8 O20 Se6 Sn8'
_chemical_formula_weight         3778.34

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   12.8180(12)
_cell_length_b                   14.5201(14)
_cell_length_c                   23.081(2)
_cell_angle_alpha                95.0770(10)
_cell_angle_beta                 92.2830(10)
_cell_angle_gamma                112.183(2)
_cell_volume                     3949.7(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2813
_cell_measurement_theta_min      2.5705
_cell_measurement_theta_max      22.839

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1876
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5649
_exptl_absorpt_correction_T_max  0.7565
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20077
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.2341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13721
_reflns_number_gt                4341
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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         13721
_refine_ls_number_parameters     807
_refine_ls_number_restraints     1993
_refine_ls_R_factor_all          0.2688
_refine_ls_R_factor_gt           0.1361
_refine_ls_wR_factor_ref         0.4255
_refine_ls_wR_factor_gt          0.3662
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.004
_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 0.50002(14) 0.11062(12) 0.52431(8) 0.0712(6) Uani 1 1 d . . .
Sn2 Sn 0.71573(14) 0.12897(13) 0.43186(8) 0.0741(6) Uani 1 1 d . . .
Sn3 Sn 0.61466(15) 0.57990(14) 0.03825(8) 0.0795(6) Uani 1 1 d . . .
Sn4 Sn 0.56011(17) 0.33159(14) 0.06226(8) 0.0854(7) Uani 1 1 d . . .
Se1 Se 0.8363(3) -0.2453(3) 0.28059(17) 0.1275(13) Uani 1 1 d U . .
Se2 Se 0.9056(3) 0.5552(2) 0.43058(17) 0.1266(13) Uani 1 1 d U . .
Se3 Se 0.9193(5) 0.3987(4) 0.2379(2) 0.0889(16) Uani 0.50 1 d PU . .
Se4 Se 0.0968(6) -0.0896(4) -0.0382(3) 0.124(2) Uani 0.50 1 d PU . .
O1 O 0.8513(16) 0.0647(15) 0.3528(8) 0.104(5) Uani 1 1 d U . .
O2 O 0.6971(15) -0.0250(13) 0.4001(8) 0.094(3) Uani 1 1 d U . .
O3 O 0.5982(11) 0.0516(10) 0.4666(5) 0.056(3) Uani 1 1 d U . .
O4 O 0.6384(14) 0.2330(14) 0.4868(7) 0.090(3) Uani 1 1 d U . .
O5 O 0.5999(18) 0.3613(15) 0.5162(9) 0.119(6) Uani 1 1 d U . .
O6 O 0.831(2) 0.6306(19) 0.1418(9) 0.130(6) Uani 1 1 d U . .
O7 O 0.6945(17) 0.4953(14) 0.0944(8) 0.106(4) Uani 1 1 d U . .
O8 O 0.5159(14) 0.4238(12) 0.0250(7) 0.085(3) Uani 1 1 d U . .
O9 O 0.4089(18) 0.2352(16) 0.0128(9) 0.125(4) Uani 1 1 d U . .
O10 O 0.448(2) 0.1244(17) 0.0537(11) 0.146(6) Uani 1 1 d U . .
N1 N 0.705(2) -0.199(2) 0.3580(11) 0.110(4) Uani 1 1 d U . .
N2 N 0.825(2) 0.3602(17) 0.4419(10) 0.096(4) Uani 1 1 d U . .
N3 N 0.765(2) 0.3643(19) 0.1508(10) 0.106(4) Uani 1 1 d U . .
N4 N 0.215(2) 0.1062(19) -0.0474(13) 0.137(5) Uani 1 1 d U . .
C1 C 0.5836(18) -0.3966(15) 0.3840(8) 0.113(5) Uani 1 1 d GU . .
H1 H 0.5763 -0.3420 0.4051 0.136 Uiso 1 1 calc R . .
C2 C 0.5195(16) -0.4932(18) 0.3959(8) 0.119(5) Uani 1 1 d GU . .
H2 H 0.4693 -0.5032 0.4249 0.143 Uiso 1 1 calc R . .
C3 C 0.5304(17) -0.5747(13) 0.3643(10) 0.127(6) Uani 1 1 d GU . .
H3 H 0.4876 -0.6393 0.3722 0.153 Uiso 1 1 calc R . .
C4 C 0.6054(19) -0.5597(14) 0.3209(9) 0.125(6) Uani 1 1 d GU . .
H4 H 0.6127 -0.6142 0.2998 0.151 Uiso 1 1 calc R . .
C5 C 0.6695(16) -0.4631(17) 0.3090(8) 0.121(5) Uani 1 1 d GU . .
H5 H 0.7196 -0.4530 0.2800 0.145 Uiso 1 1 calc R . .
C6 C 0.6585(16) -0.3815(13) 0.3406(9) 0.111(4) Uani 1 1 d GU . .
C7 C 0.721(3) -0.274(2) 0.3331(13) 0.108(4) Uani 1 1 d U . .
C8 C 0.849(2) -0.117(2) 0.3006(12) 0.102(5) Uani 1 1 d U . .
H8 H 0.9006 -0.0609 0.2861 0.123 Uiso 1 1 calc R . .
C9 C 0.777(3) -0.113(2) 0.3374(13) 0.100(4) Uani 1 1 d U . .
C10 C 0.775(3) -0.015(2) 0.3652(13) 0.096(4) Uani 1 1 d U . .
C11 C 0.9947(15) 0.3116(14) 0.3734(9) 0.109(4) Uani 1 1 d GU . .
H11 H 0.9267 0.2575 0.3743 0.131 Uiso 1 1 calc R . .
C12 C 1.086(2) 0.2971(13) 0.3494(8) 0.123(5) Uani 1 1 d GU . .
H12 H 1.0788 0.2334 0.3342 0.147 Uiso 1 1 calc R . .
C13 C 1.1876(16) 0.3780(18) 0.3480(9) 0.129(6) Uani 1 1 d GU . .
H13 H 1.2486 0.3683 0.3320 0.155 Uiso 1 1 calc R . .
C14 C 1.1981(15) 0.4733(14) 0.3706(9) 0.130(6) Uani 1 1 d GU . .
H14 H 1.2661 0.5274 0.3697 0.156 Uiso 1 1 calc R . .
C15 C 1.107(2) 0.4878(12) 0.3946(8) 0.119(5) Uani 1 1 d GU . .
H15 H 1.1140 0.5516 0.4098 0.143 Uiso 1 1 calc R . .
C16 C 1.0053(16) 0.4069(17) 0.3960(8) 0.112(4) Uani 1 1 d GU . .
C17 C 0.912(3) 0.424(2) 0.4178(13) 0.107(4) Uani 1 1 d U . .
C18 C 0.767(2) 0.487(2) 0.4627(13) 0.108(5) Uani 1 1 d U . .
H18 H 0.7161 0.5168 0.4734 0.130 Uiso 1 1 calc R . .
C19 C 0.750(3) 0.391(2) 0.4680(13) 0.101(4) Uani 1 1 d U . .
C20 C 0.661(3) 0.327(2) 0.4902(13) 0.096(4) Uani 1 1 d U . .
C21 C 0.371(2) 0.139(2) 0.4808(9) 0.100(5) Uani 1 1 d DU . .
H21A H 0.3008 0.1065 0.4986 0.120 Uiso 1 1 calc R . .
H21B H 0.3886 0.2101 0.4850 0.120 Uiso 1 1 calc R . .
C22 C 0.355(2) 0.101(2) 0.4179(10) 0.113(5) Uani 1 1 d DU . .
H22A H 0.3213 0.0290 0.4118 0.135 Uiso 1 1 calc R . .
H22B H 0.4263 0.1246 0.3999 0.135 Uiso 1 1 calc R . .
C23 C 0.262(3) 0.155(2) 0.3900(11) 0.133(7) Uani 1 1 d DU . .
H23A H 0.2133 0.1648 0.4191 0.159 Uiso 1 1 calc R . .
H23B H 0.3025 0.2180 0.3748 0.159 Uiso 1 1 calc R . .
C24 C 0.197(3) 0.074(3) 0.3424(14) 0.172(11) Uani 1 1 d DU . .
H24A H 0.2425 0.0783 0.3099 0.258 Uiso 1 1 calc R . .
H24B H 0.1289 0.0822 0.3303 0.258 Uiso 1 1 calc R . .
H24C H 0.1787 0.0101 0.3566 0.258 Uiso 1 1 calc R . .
C25 C 0.566(2) 0.158(2) 0.6082(11) 0.097(5) Uani 1 1 d U . .
H25A H 0.5313 0.2027 0.6236 0.117 Uiso 1 1 calc R . .
H25B H 0.5383 0.0993 0.6293 0.117 Uiso 1 1 calc R . .
C26 C 0.689(3) 0.208(2) 0.6251(13) 0.117(6) Uani 1 1 d U . .
H26A H 0.7253 0.1657 0.6075 0.140 Uiso 1 1 calc R . .
H26B H 0.7163 0.2697 0.6070 0.140 Uiso 1 1 calc R . .
C27 C 0.730(3) 0.233(2) 0.6867(13) 0.122(7) Uani 1 1 d U . .
H27A H 0.7297 0.1725 0.7019 0.147 Uiso 1 1 calc R . .
H27B H 0.6776 0.2541 0.7076 0.147 Uiso 1 1 calc R . .
C28 C 0.858(4) 0.321(3) 0.7012(18) 0.206(15) Uani 1 1 d U . .
H28A H 0.9112 0.3006 0.6810 0.309 Uiso 1 1 calc R . .
H28B H 0.8777 0.3300 0.7425 0.309 Uiso 1 1 calc R . .
H28C H 0.8587 0.3821 0.6886 0.309 Uiso 1 1 calc R . .
C29 C 0.659(2) 0.173(2) 0.3579(11) 0.097(4) Uani 1 1 d U . .
H29A H 0.6253 0.2204 0.3707 0.116 Uiso 1 1 calc R . .
H29B H 0.7239 0.2084 0.3374 0.116 Uiso 1 1 calc R . .
C30 C 0.573(2) 0.093(2) 0.3144(12) 0.103(5) Uani 1 1 d U . .
H30A H 0.6075 0.0476 0.2989 0.124 Uiso 1 1 calc R . .
H30B H 0.5089 0.0546 0.3345 0.124 Uiso 1 1 calc R . .
C31 C 0.534(3) 0.133(2) 0.2655(13) 0.117(6) Uani 1 1 d U . .
H31A H 0.5973 0.1682 0.2440 0.140 Uiso 1 1 calc R . .
H31B H 0.5023 0.1803 0.2808 0.140 Uiso 1 1 calc R . .
C32 C 0.444(3) 0.051(3) 0.2237(15) 0.152(10) Uani 1 1 d U . .
H32A H 0.4717 0.0004 0.2109 0.228 Uiso 1 1 calc R . .
H32B H 0.4263 0.0795 0.1905 0.228 Uiso 1 1 calc R . .
H32C H 0.3764 0.0210 0.2434 0.228 Uiso 1 1 calc R . .
C33 C 0.858(2) 0.1715(19) 0.4883(11) 0.096(4) Uani 1 1 d DU . .
H33A H 0.9203 0.2153 0.4688 0.115 Uiso 1 1 calc R . .
H33B H 0.8474 0.2119 0.5215 0.115 Uiso 1 1 calc R . .
C34 C 0.8959(19) 0.0941(16) 0.5121(11) 0.109(5) Uani 1 1 d DU . .
H34A H 0.8398 0.0583 0.5376 0.131 Uiso 1 1 calc R . .
H34B H 0.8933 0.0463 0.4794 0.131 Uiso 1 1 calc R . .
C35 C 1.001(2) 0.124(2) 0.5425(11) 0.126(7) Uani 1 1 d DU . .
H35A H 1.0156 0.0638 0.5469 0.151 Uiso 1 1 calc R . .
H35B H 0.9951 0.1519 0.5813 0.151 Uiso 1 1 calc R . .
C36 C 1.107(2) 0.199(2) 0.5193(14) 0.143(9) Uani 1 1 d DU . .
H36A H 1.0932 0.1991 0.4781 0.215 Uiso 1 1 calc R . .
H36B H 1.1695 0.1794 0.5263 0.215 Uiso 1 1 calc R . .
H36C H 1.1233 0.2643 0.5389 0.215 Uiso 1 1 calc R . .
C37 C 0.8172(16) 0.1632(16) 0.2059(8) 0.124(5) Uani 1 1 d GU . .
H37 H 0.8757 0.2027 0.2333 0.149 Uiso 1 1 calc R . .
C38 C 0.7847(19) 0.0598(17) 0.1996(9) 0.130(5) Uani 1 1 d GU . .
H38 H 0.8214 0.0302 0.2227 0.157 Uiso 1 1 calc R . .
C39 C 0.697(2) 0.0007(12) 0.1586(10) 0.135(6) Uani 1 1 d GU . .
H39 H 0.6755 -0.0685 0.1543 0.162 Uiso 1 1 calc R . .
C40 C 0.6422(16) 0.0449(16) 0.1241(8) 0.133(5) Uani 1 1 d GU . .
H40 H 0.5837 0.0053 0.0967 0.159 Uiso 1 1 calc R . .
C41 C 0.6748(18) 0.1483(17) 0.1305(8) 0.123(5) Uani 1 1 d GU . .
H41 H 0.6380 0.1779 0.1074 0.148 Uiso 1 1 calc R . .
C42 C 0.7622(18) 0.2074(12) 0.1714(9) 0.116(4) Uani 1 1 d GU . .
C43 C 0.795(3) 0.307(2) 0.1824(13) 0.112(4) Uani 1 1 d U . .
C44 C 0.886(3) 0.496(2) 0.2108(13) 0.120(5) Uani 1 1 d U . .
H44 H 0.9175 0.5618 0.2278 0.144 Uiso 1 1 calc R . .
C45 C 0.810(3) 0.464(3) 0.1620(13) 0.111(5) Uani 1 1 d U . .
C46 C 0.781(3) 0.546(3) 0.1351(15) 0.117(5) Uani 1 1 d U . .
C47 C -0.068(2) -0.0322(13) -0.1256(11) 0.150(6) Uani 1 1 d GU . .
H47 H -0.0831 -0.0953 -0.1139 0.180 Uiso 1 1 calc R . .
C48 C -0.1482(16) -0.0158(15) -0.1611(11) 0.155(6) Uani 1 1 d GU . .
H48 H -0.2168 -0.0680 -0.1732 0.186 Uiso 1 1 calc R . .
C49 C -0.1258(18) 0.0786(18) -0.1784(10) 0.146(7) Uani 1 1 d GU . .
H49 H -0.1794 0.0895 -0.2022 0.175 Uiso 1 1 calc R . .
C50 C -0.023(2) 0.1566(13) -0.1603(11) 0.149(6) Uani 1 1 d GU . .
H50 H -0.0084 0.2198 -0.1720 0.178 Uiso 1 1 calc R . .
C51 C 0.0567(16) 0.1403(15) -0.1248(11) 0.142(6) Uani 1 1 d GU . .
H51 H 0.1252 0.1925 -0.1127 0.171 Uiso 1 1 calc R . .
C52 C 0.0343(19) 0.0459(18) -0.1075(11) 0.145(5) Uani 1 1 d GU . .
C53 C 0.108(3) 0.034(2) -0.0669(16) 0.139(5) Uani 1 1 d U . .
C54 C 0.232(3) -0.027(2) 0.0007(15) 0.133(5) Uani 1 1 d U . .
H54 H 0.2709 -0.0605 0.0196 0.160 Uiso 1 1 calc R . .
C55 C 0.273(3) 0.072(2) -0.0001(16) 0.134(5) Uani 1 1 d U . .
C56 C 0.382(3) 0.147(3) 0.0241(15) 0.124(5) Uani 1 1 d U . .
C57 C 0.578(3) 0.658(2) 0.1142(13) 0.122(5) Uani 1 1 d U . .
H57A H 0.6490 0.6989 0.1363 0.146 Uiso 1 1 calc R . .
H57B H 0.5447 0.7031 0.1009 0.146 Uiso 1 1 calc R . .
C58 C 0.507(3) 0.599(2) 0.1514(14) 0.122(6) Uani 1 1 d U . .
H58A H 0.5351 0.5481 0.1609 0.146 Uiso 1 1 calc R . .
H58B H 0.4328 0.5641 0.1308 0.146 Uiso 1 1 calc R . .
C59 C 0.492(3) 0.656(3) 0.2114(14) 0.136(8) Uani 1 1 d U . .
H59A H 0.5590 0.6751 0.2381 0.163 Uiso 1 1 calc R . .
H59B H 0.4796 0.7161 0.2040 0.163 Uiso 1 1 calc R . .
C60 C 0.391(3) 0.584(3) 0.2368(16) 0.164(11) Uani 1 1 d U . .
H60A H 0.3265 0.5622 0.2088 0.247 Uiso 1 1 calc R . .
H60B H 0.3753 0.6161 0.2715 0.247 Uiso 1 1 calc R . .
H60C H 0.4063 0.5268 0.2461 0.247 Uiso 1 1 calc R . .
C61 C 0.751(2) 0.632(2) -0.0125(13) 0.121(5) Uani 1 1 d DU . .
H61A H 0.7203 0.6148 -0.0529 0.145 Uiso 1 1 calc R . .
H61B H 0.7804 0.7048 -0.0055 0.145 Uiso 1 1 calc R . .
C62 C 0.849(2) 0.604(3) -0.0084(14) 0.141(6) Uani 1 1 d DU . .
H62A H 0.8224 0.5335 -0.0024 0.169 Uiso 1 1 calc R . .
H62B H 0.8975 0.6414 0.0260 0.169 Uiso 1 1 calc RD . .
C63 C 0.922(2) 0.619(3) -0.0603(13) 0.155(8) Uani 1 1 d DU . .
H63A H 0.9120 0.6699 -0.0819 0.186 Uiso 1 1 calc R . .
H63B H 0.8975 0.5570 -0.0863 0.186 Uiso 1 1 calc R . .
C64 C 1.0463(18) 0.651(3) -0.0392(16) 0.209(12) Uani 1 1 d DU . .
H64A H 1.0744 0.7181 -0.0205 0.314 Uiso 1 1 calc RD . .
H64B H 1.0891 0.6471 -0.0720 0.314 Uiso 1 1 calc R . .
H64C H 1.0537 0.6068 -0.0120 0.314 Uiso 1 1 calc R . .
C65 C 0.499(2) 0.316(2) 0.1482(12) 0.121(5) Uani 1 1 d DU . .
H65A H 0.5055 0.2576 0.1632 0.146 Uiso 1 1 calc R . .
H65B H 0.5419 0.3746 0.1749 0.146 Uiso 1 1 calc R . .
C66 C 0.375(2) 0.303(3) 0.1412(12) 0.130(6) Uani 1 1 d DU . .
H66A H 0.3335 0.2463 0.1126 0.156 Uiso 1 1 calc R . .
H66B H 0.3693 0.3624 0.1280 0.156 Uiso 1 1 calc R . .
C67 C 0.323(2) 0.284(3) 0.2044(13) 0.151(8) Uani 1 1 d DU . .
H67A H 0.3182 0.2196 0.2151 0.181 Uiso 1 1 calc R . .
H67B H 0.3708 0.3359 0.2344 0.181 Uiso 1 1 calc R . .
C68 C 0.206(2) 0.288(3) 0.1971(14) 0.158(11) Uani 1 1 d DU . .
H68A H 0.1948 0.3264 0.2305 0.237 Uiso 1 1 calc R . .
H68B H 0.1497 0.2211 0.1937 0.237 Uiso 1 1 calc R . .
H68C H 0.2001 0.3186 0.1626 0.237 Uiso 1 1 calc R . .
C69 C 0.686(2) 0.312(2) 0.0121(13) 0.122(5) Uani 1 1 d U . .
H69A H 0.7316 0.3757 -0.0005 0.146 Uiso 1 1 calc R . .
H69B H 0.7344 0.2916 0.0368 0.146 Uiso 1 1 calc R . .
C70 C 0.638(3) 0.231(3) -0.0445(14) 0.140(6) Uani 1 1 d U . .
H70A H 0.5979 0.1646 -0.0329 0.168 Uiso 1 1 calc R . .
H70B H 0.5867 0.2477 -0.0693 0.168 Uiso 1 1 calc R . .
C71 C 0.735(3) 0.232(3) -0.0751(13) 0.142(8) Uani 1 1 d U . .
H71A H 0.7990 0.2562 -0.0464 0.171 Uiso 1 1 calc R . .
H71B H 0.7216 0.1634 -0.0884 0.171 Uiso 1 1 calc R . .
C72 C 0.768(3) 0.288(3) -0.1236(18) 0.174(11) Uani 1 1 d U . .
H72A H 0.8099 0.2589 -0.1478 0.261 Uiso 1 1 calc R . .
H72B H 0.8156 0.3560 -0.1099 0.261 Uiso 1 1 calc R . .
H72C H 0.7027 0.2862 -0.1459 0.261 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 C25 2.03(2) . ?
Sn1 C21 2.09(2) . ?
Sn1 O3 2.199(12) . ?
Sn1 O3 2.247(14) 2_656 ?
Sn1 O4 2.251(18) . ?
Sn2 O3 1.775(14) . ?
Sn2 C33 2.05(2) . ?
Sn2 C29 2.07(3) . ?
Sn2 O2 2.210(17) . ?
Sn2 O4 2.401(17) . ?
Sn3 C61 2.08(3) . ?
Sn3 O8 2.124(17) . ?
Sn3 O8 2.159(15) 2_665 ?
Sn3 C57 2.17(3) . ?
Sn3 O7 2.316(18) . ?
Sn3 Sn3 3.294(4) 2_665 ?
Sn4 O8 1.894(15) . ?
Sn4 C69 2.11(3) . ?
Sn4 O9 2.12(2) . ?
Sn4 C65 2.16(3) . ?
Sn4 O7 2.38(2) . ?
Se1 C8 1.83(3) . ?
Se1 C7 1.90(3) . ?
Se2 C18 1.90(3) . ?
Se2 C17 1.94(3) . ?
Se3 C44 1.77(3) . ?
Se3 C43 1.97(3) . ?
Se4 C54 1.79(3) . ?
Se4 C53 1.93(4) . ?
O1 C10 1.27(3) . ?
O2 C10 1.28(3) . ?
O3 Sn1 2.247(14) 2_656 ?
O4 C20 1.28(3) . ?
O5 C20 1.22(3) . ?
O6 C46 1.14(4) . ?
O7 C46 1.36(4) . ?
O8 Sn3 2.159(15) 2_665 ?
O9 C56 1.24(3) . ?
O10 C56 1.22(4) . ?
N1 C7 1.28(3) . ?
N1 C9 1.38(4) . ?
N2 C17 1.33(3) . ?
N2 C19 1.35(3) . ?
N3 C43 1.31(3) . ?
N3 C45 1.34(3) . ?
N4 C53 1.40(4) . ?
N4 C55 1.52(4) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.49(3) . ?
C8 C9 1.29(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.52(4) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.41(3) . ?
C18 C19 1.35(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.32(4) . ?
C21 C22 1.481(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.78(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.495(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.49(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.46(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.65(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.52(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.47(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.53(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.518(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.391(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.530(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 C43 1.34(3) . ?
C44 C45 1.39(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.54(4) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 H47 0.9300 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.37(4) . ?
C54 C55 1.34(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.47(4) . ?
C57 C58 1.39(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.61(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.51(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.471(18) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.52(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.532(17) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.525(17) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.63(4) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.528(18) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.61(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.441(19) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.42(4) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Sn1 C21 128.0(10) . . ?
C25 Sn1 O3 116.3(8) . . ?
C21 Sn1 O3 114.2(7) . . ?
C25 Sn1 O3 98.9(9) . 2_656 ?
C21 Sn1 O3 97.6(9) . 2_656 ?
O3 Sn1 O3 83.9(5) . 2_656 ?
C25 Sn1 O4 94.4(9) . . ?
C21 Sn1 O4 93.7(9) . . ?
O3 Sn1 O4 67.8(6) . . ?
O3 Sn1 O4 151.6(6) 2_656 . ?
O3 Sn2 C33 108.7(9) . . ?
O3 Sn2 C29 109.3(9) . . ?
C33 Sn2 C29 139.8(11) . . ?
O3 Sn2 O2 75.9(6) . . ?
C33 Sn2 O2 100.3(8) . . ?
C29 Sn2 O2 101.2(8) . . ?
O3 Sn2 O4 71.1(6) . . ?
C33 Sn2 O4 93.6(8) . . ?
C29 Sn2 O4 86.5(8) . . ?
O2 Sn2 O4 146.8(7) . . ?
C61 Sn3 O8 116.5(10) . . ?
C61 Sn3 O8 98.0(9) . 2_665 ?
O8 Sn3 O8 79.5(6) . 2_665 ?
C61 Sn3 C57 127.9(13) . . ?
O8 Sn3 C57 114.5(10) . . ?
O8 Sn3 C57 100.9(9) 2_665 . ?
C61 Sn3 O7 94.8(9) . . ?
O8 Sn3 O7 69.9(6) . . ?
O8 Sn3 O7 149.4(7) 2_665 . ?
C57 Sn3 O7 92.8(10) . . ?
C61 Sn3 Sn3 112.3(9) . 2_665 ?
O8 Sn3 Sn3 40.1(4) . 2_665 ?
O8 Sn3 Sn3 39.3(4) 2_665 2_665 ?
C57 Sn3 Sn3 113.0(9) . 2_665 ?
O7 Sn3 Sn3 110.0(5) . 2_665 ?
O8 Sn4 C69 104.9(10) . . ?
O8 Sn4 O9 78.2(8) . . ?
C69 Sn4 O9 102.1(9) . . ?
O8 Sn4 C65 110.8(9) . . ?
C69 Sn4 C65 141.6(11) . . ?
O9 Sn4 C65 98.3(9) . . ?
O8 Sn4 O7 72.2(7) . . ?
C69 Sn4 O7 87.0(9) . . ?
O9 Sn4 O7 150.4(7) . . ?
C65 Sn4 O7 91.0(9) . . ?
C8 Se1 C7 82.8(14) . . ?
C18 Se2 C17 84.8(14) . . ?
C44 Se3 C43 85.7(14) . . ?
C54 Se4 C53 90.0(15) . . ?
C10 O2 Sn2 105.4(18) . . ?
Sn2 O3 Sn1 123.4(6) . . ?
Sn2 O3 Sn1 140.5(6) . 2_656 ?
Sn1 O3 Sn1 96.1(5) . 2_656 ?
C20 O4 Sn1 130(2) . . ?
C20 O4 Sn2 132(2) . . ?
Sn1 O4 Sn2 97.7(7) . . ?
C46 O7 Sn3 120.5(19) . . ?
C46 O7 Sn4 142(2) . . ?
Sn3 O7 Sn4 96.5(7) . . ?
Sn4 O8 Sn3 121.2(8) . . ?
Sn4 O8 Sn3 138.1(9) . 2_665 ?
Sn3 O8 Sn3 100.5(6) . 2_665 ?
C56 O9 Sn4 111(2) . . ?
C7 N1 C9 109(3) . . ?
C17 N2 C19 121(3) . . ?
C43 N3 C45 122(3) . . ?
C53 N4 C55 112(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 126.4(19) . . ?
C1 C6 C7 113.6(19) . . ?
N1 C7 C6 127(3) . . ?
N1 C7 Se1 116(3) . . ?
C6 C7 Se1 116.8(19) . . ?
C9 C8 Se1 111(3) . . ?
C9 C8 H8 124.4 . . ?
Se1 C8 H8 124.4 . . ?
C8 C9 N1 121(3) . . ?
C8 C9 C10 122(3) . . ?
N1 C9 C10 116(3) . . ?
O1 C10 O2 129(3) . . ?
O1 C10 C9 117(3) . . ?
O2 C10 C9 114(3) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 H11 120.0 . . ?
C16 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C17 119(2) . . ?
C11 C16 C17 121(2) . . ?
N2 C17 C16 128(3) . . ?
N2 C17 Se2 108(2) . . ?
C16 C17 Se2 124(2) . . ?
C19 C18 Se2 112(2) . . ?
C19 C18 H18 124.2 . . ?
Se2 C18 H18 124.2 . . ?
C20 C19 C18 124(3) . . ?
C20 C19 N2 121(3) . . ?
C18 C19 N2 114(3) . . ?
O5 C20 O4 119(3) . . ?
O5 C20 C19 118(3) . . ?
O4 C20 C19 123(3) . . ?
C22 C21 Sn1 112.2(17) . . ?
C22 C21 H21A 109.2 . . ?
Sn1 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
Sn1 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 102.5(19) . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 C22 99(2) . . ?
C24 C23 H23A 111.9 . . ?
C22 C23 H23A 111.9 . . ?
C24 C23 H23B 111.9 . . ?
C22 C23 H23B 111.9 . . ?
H23A C23 H23B 109.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sn1 123(2) . . ?
C26 C25 H25A 106.5 . . ?
Sn1 C25 H25A 106.5 . . ?
C26 C25 H25B 106.5 . . ?
Sn1 C25 H25B 106.5 . . ?
H25A C25 H25B 106.5 . . ?
C27 C26 C25 120(3) . . ?
C27 C26 H26A 107.3 . . ?
C25 C26 H26A 107.3 . . ?
C27 C26 H26B 107.3 . . ?
C25 C26 H26B 107.3 . . ?
H26A C26 H26B 106.9 . . ?
C26 C27 C28 116(3) . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Sn2 118.5(19) . . ?
C30 C29 H29A 107.7 . . ?
Sn2 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
Sn2 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C31 C30 C29 114(3) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 113(3) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Sn2 120.9(16) . . ?
C34 C33 H33A 107.1 . . ?
Sn2 C33 H33A 107.1 . . ?
C34 C33 H33B 107.1 . . ?
Sn2 C33 H33B 107.1 . . ?
H33A C33 H33B 106.8 . . ?
C35 C34 C33 120.1(15) . . ?
C35 C34 H34A 107.3 . . ?
C33 C34 H34A 107.3 . . ?
C35 C34 H34B 107.3 . . ?
C33 C34 H34B 107.3 . . ?
H34A C34 H34B 106.9 . . ?
C34 C35 C36 120.7(15) . . ?
C34 C35 H35A 107.1 . . ?
C36 C35 H35A 107.1 . . ?
C34 C35 H35B 107.1 . . ?
C36 C35 H35B 107.1 . . ?
H35A C35 H35B 106.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 H37 120.0 . . ?
C42 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 124(2) . . ?
C43 C42 C37 116(2) . . ?
C41 C42 C37 120.0 . . ?
N3 C43 C42 126(3) . . ?
N3 C43 Se3 106(2) . . ?
C42 C43 Se3 127(2) . . ?
C45 C44 Se3 114(2) . . ?
C45 C44 H44 123.0 . . ?
Se3 C44 H44 123.0 . . ?
N3 C45 C44 112(3) . . ?
N3 C45 C46 131(3) . . ?
C44 C45 C46 116(3) . . ?
O6 C46 O7 127(3) . . ?
O6 C46 C45 128(4) . . ?
O7 C46 C45 104(3) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 H47 120.0 . . ?
C52 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 119(2) . . ?
C53 C52 C47 121(2) . . ?
C51 C52 C47 120.0 . . ?
C52 C53 N4 125(3) . . ?
C52 C53 Se4 126(2) . . ?
N4 C53 Se4 108(2) . . ?
C55 C54 Se4 113(3) . . ?
C55 C54 H54 123.5 . . ?
Se4 C54 H54 123.5 . . ?
C54 C55 C56 129(3) . . ?
C54 C55 N4 114(3) . . ?
C56 C55 N4 114(3) . . ?
O10 C56 O9 120(3) . . ?
O10 C56 C55 121(3) . . ?
O9 C56 C55 119(3) . . ?
C58 C57 Sn3 116(2) . . ?
C58 C57 H57A 108.3 . . ?
Sn3 C57 H57A 108.3 . . ?
C58 C57 H57B 108.3 . . ?
Sn3 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C57 C58 C59 116(3) . . ?
C57 C58 H58A 108.3 . . ?
C59 C58 H58A 108.3 . . ?
C57 C58 H58B 108.3 . . ?
C59 C58 H58B 108.3 . . ?
H58A C58 H58B 107.4 . . ?
C60 C59 C58 106(3) . . ?
C60 C59 H59A 110.5 . . ?
C58 C59 H59A 110.5 . . ?
C60 C59 H59B 110.5 . . ?
C58 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Sn3 124(2) . . ?
C62 C61 H61A 106.5 . . ?
Sn3 C61 H61A 106.5 . . ?
C62 C61 H61B 106.5 . . ?
Sn3 C61 H61B 106.5 . . ?
H61A C61 H61B 106.5 . . ?
C61 C62 C63 117(2) . . ?
C61 C62 H62A 108.1 . . ?
C63 C62 H62A 108.1 . . ?
C61 C62 H62B 108.1 . . ?
C63 C62 H62B 108.1 . . ?
H62A C62 H62B 107.3 . . ?
C62 C63 C64 110(2) . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 Sn4 106.3(18) . . ?
C66 C65 H65A 110.5 . . ?
Sn4 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
Sn4 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
C65 C66 C67 108(2) . . ?
C65 C66 H66A 110.1 . . ?
C67 C66 H66A 110.1 . . ?
C65 C66 H66B 110.1 . . ?
C67 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
C68 C67 C66 106(2) . . ?
C68 C67 H67A 110.6 . . ?
C66 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
C66 C67 H67B 110.6 . . ?
H67A C67 H67B 108.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 Sn4 114.8(17) . . ?
C70 C69 H69A 108.6 . . ?
Sn4 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
Sn4 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C71 C70 C69 107(3) . . ?
C71 C70 H70A 110.4 . . ?
C69 C70 H70A 110.4 . . ?
C71 C70 H70B 110.4 . . ?
C69 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
C72 C71 C70 122(3) . . ?
C72 C71 H71A 106.8 . . ?
C70 C71 H71A 106.8 . . ?
C72 C71 H71B 106.8 . . ?
C70 C71 H71B 106.8 . . ?
H71A C71 H71B 106.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         4.326
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.262
####################################################################### 
# 
# 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_liu20120307b
_database_code_depnum_ccdc_archive 'CCDC 1048071'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C111 N5 O12 Se5 Sn4'
_chemical_formula_weight         2464.72

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'
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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   21.0757(13)
_cell_length_b                   16.4218(11)
_cell_length_c                   36.968(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.594(8)
_cell_angle_gamma                90.00
_cell_volume                     12682.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3192
_cell_measurement_theta_min      2.5369
_cell_measurement_theta_max      28.4067

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4668
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45659
_diffrn_reflns_av_R_equivalents  0.1314
_diffrn_reflns_av_sigmaI/netI    0.2398
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.02
_reflns_number_total             22320
_reflns_number_gt                7442
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1628P)²+122.0167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22320
_refine_ls_number_parameters     1119
_refine_ls_number_restraints     2664
_refine_ls_R_factor_all          0.2842
_refine_ls_R_factor_gt           0.1157
_refine_ls_wR_factor_ref         0.4108
_refine_ls_wR_factor_gt          0.2679
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.930
_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
C101 C 0.007(5) 0.062(6) 0.487(3) 0.49(4) Uiso 1 1 d U . .
Sn1 Sn 0.38669(6) 0.93299(8) 0.22332(4) 0.0580(4) Uani 1 1 d U . .
Sn2 Sn 0.28910(6) 0.82565(9) 0.27807(4) 0.0634(4) Uani 1 1 d U . .
Sn3 Sn 0.10877(6) 0.84190(9) 0.27457(4) 0.0676(5) Uani 1 1 d U . .
Sn4 Sn 0.20460(6) 0.94716(9) 0.21758(4) 0.0678(5) Uani 1 1 d U . .
Se5 Se 0.62816(11) 0.76646(16) 0.27623(8) 0.0904(8) Uani 1 1 d U . .
Se6 Se -0.12765(11) 1.02132(18) 0.21003(9) 0.1081(10) Uani 1 1 d U . .
Se7 Se 0.25234(13) 0.59794(19) 0.40676(8) 0.1065(9) Uani 1 1 d U . .
Se8 Se 0.29847(14) 1.23185(18) 0.09319(8) 0.1106(10) Uani 1 1 d U . .
C8 C 0.4177(10) 0.8483(13) 0.1851(6) 0.081(4) Uani 1 1 d U . .
C76 C 0.5523(10) 0.7400(13) 0.2945(6) 0.077(4) Uani 1 1 d U . .
N2 N 0.2606(9) 1.1154(11) 0.1372(5) 0.084(3) Uani 1 1 d U . .
C95 C -0.0846(11) 0.9406(15) 0.2410(7) 0.093(4) Uani 1 1 d U . .
C77 C 0.5060(9) 0.7928(13) 0.2802(6) 0.072(4) Uani 1 1 d U . .
C88 C 0.1298(12) 0.7241(15) 0.3326(6) 0.086(4) Uani 1 1 d U . .
C65 C 0.2383(12) 1.1691(15) 0.1127(7) 0.094(4) Uani 1 1 d U . .
C98 C 0.0598(11) 0.9934(15) 0.2066(7) 0.088(3) Uani 1 1 d U . .
O8 O 0.1654(7) 0.7633(9) 0.3117(4) 0.084(3) Uani 1 1 d U . .
O2 O 0.1021(7) 0.9401(9) 0.2257(4) 0.084(3) Uani 1 1 d U . .
N1 N -0.0246(8) 0.9346(11) 0.2381(5) 0.086(3) Uani 1 1 d U . .
O6 O 0.4268(6) 0.7389(8) 0.3113(4) 0.074(3) Uani 1 1 d U . .
O9 O 0.3283(6) 1.0138(8) 0.1875(4) 0.073(3) Uani 1 1 d U . .
C7 C 0.3672(12) 0.8300(15) 0.1513(6) 0.092(4) Uani 1 1 d U . .
C97 C -0.0046(10) 0.9885(15) 0.2125(7) 0.088(4) Uani 1 1 d U . .
C78 C 0.4406(10) 0.7864(14) 0.2864(6) 0.077(3) Uani 1 1 d U . .
C41 C 0.1057(14) 0.9269(17) 0.3470(8) 0.114(5) Uani 1 1 d U . .
C72 C 0.6095(10) 0.9037(13) 0.2248(6) 0.078(4) Uani 1 1 d U . .
N4 N 0.1290(9) 0.6276(12) 0.3820(5) 0.090(3) Uani 1 1 d U . .
C67 C 0.3275(10) 1.1164(13) 0.1427(6) 0.078(4) Uani 1 1 d U . .
C68 C 0.3627(11) 1.0613(13) 0.1690(6) 0.073(4) Uani 1 1 d U . .
C40 C 0.0849(11) 0.9335(14) 0.3104(7) 0.090(4) Uani 1 1 d U . .
C87 C 0.1639(11) 0.6733(14) 0.3613(6) 0.086(4) Uani 1 1 d U . .
C71 C 0.6736(11) 0.8917(14) 0.2173(6) 0.085(4) Uani 1 1 d U . .
C74 C 0.5964(11) 1.0255(14) 0.1843(7) 0.086(4) Uani 1 1 d U . .
C86 C 0.2307(11) 0.6696(14) 0.3677(6) 0.086(4) Uani 1 1 d U . .
C73 C 0.5719(11) 0.9710(14) 0.2095(6) 0.084(4) Uani 1 1 d U . .
C24 C 0.1997(12) 0.8921(16) 0.1663(7) 0.104(4) Uani 1 1 d U . .
C66 C 0.3579(11) 1.1710(14) 0.1233(6) 0.083(4) Uani 1 1 d U . .
N3 N 0.5224(7) 0.8514(10) 0.2554(5) 0.069(3) Uani 1 1 d U . .
C9 C 0.4326(10) 1.0178(13) 0.2605(6) 0.081(3) Uani 1 1 d U . .
C63 C 0.1250(12) 1.1410(16) 0.1207(7) 0.103(4) Uani 1 1 d U . .
C75 C 0.5782(9) 0.8475(12) 0.2491(6) 0.071(3) Uani 1 1 d U . .
C64 C 0.0591(12) 1.1560(17) 0.1125(8) 0.111(5) Uani 1 1 d U . .
C10 C 0.3911(11) 1.0685(14) 0.2804(6) 0.089(4) Uani 1 1 d U . .
C92 C -0.1171(11) 0.8959(16) 0.2668(7) 0.101(4) Uani 1 1 d U . .
C49 C 0.3162(14) 0.5977(16) 0.2163(7) 0.111(5) Uani 1 1 d U . .
C17 C 0.2166(10) 1.0725(14) 0.2344(6) 0.085(4) Uani 1 1 d U . .
C50 C 0.3136(11) 0.6835(15) 0.2287(6) 0.089(4) Uani 1 1 d U . .
C32 C 0.0592(11) 0.7524(15) 0.2392(6) 0.093(4) Uani 1 1 d U . .
C51 C 0.2832(10) 0.7021(13) 0.2628(6) 0.081(4) Uani 1 1 d U . .
C52 C 0.2965(13) 0.8885(16) 0.3300(7) 0.104(4) Uani 1 1 d U . .
C70 C 0.6947(11) 0.9454(15) 0.1922(7) 0.090(4) Uani 1 1 d U . .
C96 C -0.0495(11) 1.0378(14) 0.1936(7) 0.091(4) Uani 1 1 d U . .
C69 C 0.6593(12) 1.0107(14) 0.1777(7) 0.090(4) Uani 1 1 d U . .
C89 C -0.1749(13) 0.8022(18) 0.3165(8) 0.116(5) Uani 1 1 d U . .
C94 C -0.2089(12) 0.8644(18) 0.2981(8) 0.113(5) Uani 1 1 d U . .
C19 C 0.1986(15) 1.1818(19) 0.2792(8) 0.131(6) Uani 1 1 d U . .
C82 C 0.1402(13) 0.5345(17) 0.4341(7) 0.107(4) Uani 1 1 d U . .
C11 C 0.4298(13) 1.1245(16) 0.3097(7) 0.108(5) Uani 1 1 d U . .
C93 C -0.1792(11) 0.9191(16) 0.2735(7) 0.099(4) Uani 1 1 d U . .
C18 C 0.1914(12) 1.0919(16) 0.2685(7) 0.103(4) Uani 1 1 d U . .
C6 C 0.3994(15) 0.7743(19) 0.1245(8) 0.132(6) Uani 1 1 d U . .
C20 C 0.1676(18) 1.200(2) 0.3159(10) 0.158(7) Uani 1 1 d U . .
C81 C 0.1783(13) 0.4838(17) 0.4565(7) 0.112(4) Uani 1 1 d U . .
C83 C 0.0751(14) 0.5299(17) 0.4347(8) 0.115(4) Uani 1 1 d U . .
C90 C -0.1134(12) 0.7773(17) 0.3088(8) 0.111(5) Uani 1 1 d U . .
C12 C 0.3849(13) 1.1693(16) 0.3286(7) 0.111(5) Uani 1 1 d U . .
C13 C 0.4190(15) 1.2343(18) 0.3579(8) 0.128(6) Uani 1 1 d U . .
C46 C 0.4055(17) 0.487(2) 0.1431(9) 0.148(7) Uani 1 1 d U . .
C33 C 0.1059(14) 0.7039(17) 0.2184(8) 0.117(5) Uani 1 1 d U . .
C91 C -0.0835(12) 0.8295(17) 0.2832(8) 0.109(4) Uani 1 1 d U . .
C14 C 0.3700(16) 1.278(2) 0.3765(9) 0.137(7) Uani 1 1 d U . .
C48 C 0.3498(16) 0.5839(18) 0.1837(8) 0.131(6) Uani 1 1 d U . .
C5 C 0.3482(17) 0.752(2) 0.0912(9) 0.145(6) Uani 1 1 d U . .
C60 C 0.0786(14) 1.2549(18) 0.0703(8) 0.121(5) Uani 1 1 d U . .
C61 C 0.1450(13) 1.2361(17) 0.0777(8) 0.115(4) Uani 1 1 d U . .
C47 C 0.3662(17) 0.504(2) 0.1742(9) 0.143(6) Uani 1 1 d U . .
C84 C 0.0498(15) 0.4788(18) 0.4627(8) 0.126(5) Uani 1 1 d U . .
C25 C 0.1473(14) 0.9004(18) 0.1383(8) 0.125(5) Uani 1 1 d U . .
C62 C 0.1684(13) 1.1837(16) 0.1036(7) 0.105(4) Uani 1 1 d U . .
C80 C 0.1547(15) 0.4317(18) 0.4853(8) 0.125(5) Uani 1 1 d U . .
C15 C 0.3992(17) 1.346(2) 0.3992(9) 0.145(7) Uani 1 1 d U . .
C34 C 0.0645(18) 0.639(2) 0.1907(10) 0.156(6) Uani 1 1 d U . .
C42 C 0.0881(15) 0.9917(18) 0.3736(8) 0.128(6) Uani 1 1 d U . .
C45 C 0.4208(19) 0.408(2) 0.1294(10) 0.160(8) Uani 1 1 d U . .
C44 C 0.4508(19) 0.400(2) 0.0986(11) 0.169(10) Uani 1 1 d U . .
C59 C 0.0368(13) 1.2130(18) 0.0884(8) 0.120(5) Uani 1 1 d U . .
C79 C 0.0890(16) 0.4335(19) 0.4864(8) 0.127(5) Uani 1 1 d U . .
C21 C 0.173(2) 1.280(2) 0.3300(11) 0.177(8) Uani 1 1 d U . .
C53 C 0.3430(15) 0.8723(18) 0.3527(8) 0.122(5) Uani 1 1 d U . .
O3 O 0.1958(6) 0.8698(8) 0.2595(4) 0.077(3) Uani 1 1 d U . .
O5 O 0.3963(6) 0.8333(8) 0.2702(4) 0.075(3) Uani 1 1 d U . .
O4 O 0.2995(6) 0.9047(8) 0.2366(3) 0.069(2) Uani 1 1 d U . .
C85 C 0.1679(12) 0.5846(15) 0.4081(7) 0.096(4) Uani 1 1 d U . .
O1 O 0.0808(7) 1.0332(10) 0.1833(5) 0.101(4) Uani 1 1 d U . .
O10 O 0.4211(6) 1.0558(8) 0.1721(4) 0.075(3) Uani 1 1 d U . .
O7 O 0.0707(7) 0.7307(9) 0.3269(4) 0.087(4) Uani 1 1 d U . .
C54 C 0.3557(19) 0.929(2) 0.3942(10) 0.163(6) Uani 1 1 d U . .
Se9 Se 0.47046(17) 0.1398(2) 0.00090(8) 0.1333(12) Uani 1 1 d U . .
O12 O 0.5223(7) 0.1997(10) 0.1233(4) 0.100(4) Uani 1 1 d U . .
O11 O 0.6197(9) 0.1666(11) 0.1155(4) 0.110(5) Uani 1 1 d U . .
C111 C 0.5664(14) 0.1752(17) 0.1025(7) 0.098(5) Uani 1 1 d U . .
N5 N 0.5795(11) 0.1245(14) 0.0438(5) 0.110(4) Uani 1 1 d U . .
C106 C 0.5576(15) 0.0503(17) -0.0517(7) 0.116(4) Uani 1 1 d U . .
C110 C 0.4816(14) 0.1684(18) 0.0489(7) 0.112(5) Uani 1 1 d U . .
C109 C 0.5414(14) 0.1546(17) 0.0658(7) 0.107(4) Uani 1 1 d U . .
C105 C 0.5931(15) 0.0768(18) -0.0190(7) 0.115(4) Uani 1 1 d U . .
C108 C 0.5590(14) 0.1080(17) 0.0111(7) 0.109(4) Uani 1 1 d U . .
C107 C 0.5915(16) 0.0174(19) -0.0799(7) 0.121(5) Uani 1 1 d U . .
C104 C 0.6582(16) 0.0635(18) -0.0102(7) 0.118(5) Uani 1 1 d U . .
C102 C 0.6592(17) 0.0126(19) -0.0704(7) 0.126(5) Uani 1 1 d U . .
C103 C 0.6945(16) 0.0359(19) -0.0377(7) 0.127(5) Uani 1 1 d U . .
C26 C 0.1587(18) 0.844(2) 0.1024(10) 0.164(6) Uani 1 1 d U . .
C4 C 0.398(2) 0.701(2) 0.0626(11) 0.177(7) Uani 1 1 d U . .
C39 C 0.136(2) 0.483(3) 0.0987(13) 0.215(8) Uani 1 1 d U . .
C30 C 0.132(3) 0.750(3) -0.0111(13) 0.221(12) Uiso 1 1 d U . .
C28 C 0.112(2) 0.833(3) 0.0332(12) 0.196(8) Uiso 1 1 d U . .
C29 C 0.172(2) 0.790(3) 0.0251(12) 0.197(8) Uiso 1 1 d U . .
C56 C 0.315(2) 1.054(3) 0.4400(12) 0.206(9) Uiso 1 1 d U . .
C37 C 0.170(3) 0.567(3) 0.1081(13) 0.220(9) Uiso 1 1 d U . .
C2 C 0.399(2) 0.643(3) 0.0035(12) 0.209(10) Uiso 1 1 d U . .
C1 C 0.473(3) 0.616(3) 0.0061(14) 0.247(15) Uiso 1 1 d U . .
C58 C 0.286(3) 1.215(4) 0.4778(16) 0.30(2) Uiso 1 1 d U . .
C43 C 0.061(2) 0.961(3) 0.4116(12) 0.205(12) Uiso 1 1 d U . .
C22 C 0.131(2) 1.290(3) 0.3662(11) 0.192(9) Uiso 1 1 d U . .
C3 C 0.349(2) 0.696(2) 0.0365(11) 0.181(7) Uiso 1 1 d U . .
C57 C 0.327(3) 1.125(4) 0.4914(15) 0.271(16) Uiso 1 1 d U . .
C27 C 0.1442(19) 0.894(2) 0.0728(10) 0.164(6) Uiso 1 1 d U . .
C35 C 0.114(2) 0.609(2) 0.1653(12) 0.180(7) Uiso 1 1 d U . .
C36 C 0.120(2) 0.568(3) 0.1335(13) 0.199(8) Uiso 1 1 d U . .
C55 C 0.3040(18) 0.982(2) 0.3870(9) 0.154(6) Uiso 1 1 d U . .
C23 C 0.060(3) 1.342(3) 0.3658(13) 0.240(15) Uiso 1 1 d U . .
C31 C 0.193(3) 0.725(3) -0.0278(14) 0.253(17) Uiso 1 1 d U . .
C16 C 0.351(2) 1.392(2) 0.4172(10) 0.179(11) Uiso 1 1 d U . .
C99 C 0.099(5) 0.056(6) 0.441(3) 0.47(3) Uiso 1 1 d U . .
C100 C 0.054(5) 0.171(6) 0.478(3) 0.49(4) Uiso 1 1 d U . .
C38 C 0.204(2) 0.488(3) 0.0708(13) 0.225(10) Uiso 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O4 2.019(12) . ?
Sn1 C9 2.10(2) . ?
Sn1 C8 2.15(2) . ?
Sn1 O9 2.144(13) . ?
Sn1 O5 2.373(13) . ?
Sn2 O4 2.042(12) . ?
Sn2 C51 2.11(2) . ?
Sn2 O3 2.122(13) . ?
Sn2 C52 2.17(3) . ?
Sn2 O5 2.318(13) . ?
Sn3 O3 2.038(13) . ?
Sn3 C40 2.11(2) . ?
Sn3 O8 2.130(14) . ?
Sn3 C32 2.14(2) . ?
Sn3 O2 2.412(14) . ?
Sn4 O3 2.033(13) . ?
Sn4 C24 2.09(3) . ?
Sn4 O4 2.147(12) . ?
Sn4 C17 2.15(2) . ?
Sn4 O2 2.224(13) . ?
Se5 C76 1.87(2) . ?
Se5 C75 1.90(2) . ?
Se6 C96 1.85(2) . ?
Se6 C95 1.90(2) . ?
Se7 C85 1.80(2) . ?
Se7 C86 1.87(2) . ?
Se8 C66 1.85(2) . ?
Se8 C65 1.85(2) . ?
C8 C7 1.56(3) . ?
C76 C77 1.36(3) . ?
N2 C65 1.31(3) . ?
N2 C67 1.40(3) . ?
C95 N1 1.29(3) . ?
C95 C92 1.45(3) . ?
C77 N3 1.40(2) . ?
C77 C78 1.43(3) . ?
C88 O7 1.24(2) . ?
C88 O8 1.31(2) . ?
C88 C87 1.46(3) . ?
C65 C62 1.49(3) . ?
C98 O1 1.21(2) . ?
C98 O2 1.38(2) . ?
C98 C97 1.41(3) . ?
N1 C97 1.40(3) . ?
O6 C78 1.27(2) . ?
O9 C68 1.32(2) . ?
C7 C6 1.57(4) . ?
C97 C96 1.36(3) . ?
C78 O5 1.29(2) . ?
C41 C40 1.37(3) . ?
C41 C42 1.53(4) . ?
C72 C73 1.43(3) . ?
C72 C71 1.43(3) . ?
C72 C75 1.50(3) . ?
N4 C85 1.38(3) . ?
N4 C87 1.36(3) . ?
C67 C66 1.36(3) . ?
C67 C68 1.46(3) . ?
C68 O10 1.23(2) . ?
C87 C86 1.40(3) . ?
C71 C70 1.39(3) . ?
C74 C69 1.40(3) . ?
C74 C73 1.43(3) . ?
C24 C25 1.42(3) . ?
N3 C75 1.23(2) . ?
C9 C10 1.47(3) . ?
C63 C62 1.37(3) . ?
C63 C64 1.41(3) . ?
C64 C59 1.33(3) . ?
C10 C11 1.57(3) . ?
C92 C91 1.39(3) . ?
C92 C93 1.42(3) . ?
C49 C48 1.50(4) . ?
C49 C50 1.49(3) . ?
C17 C18 1.47(3) . ?
C50 C51 1.52(3) . ?
C32 C33 1.55(3) . ?
C52 C53 1.23(3) . ?
C70 C69 1.37(3) . ?
C89 C94 1.38(3) . ?
C89 C90 1.42(3) . ?
C94 C93 1.48(3) . ?
C19 C18 1.53(4) . ?
C19 C20 1.61(4) . ?
C82 C81 1.36(3) . ?
C82 C83 1.38(3) . ?
C82 C85 1.45(3) . ?
C11 C12 1.45(3) . ?
C6 C5 1.57(4) . ?
C20 C21 1.42(4) . ?
C81 C80 1.50(3) . ?
C83 C84 1.48(3) . ?
C90 C91 1.48(3) . ?
C12 C13 1.62(4) . ?
C13 C14 1.50(4) . ?
C46 C45 1.45(4) . ?
C46 C47 1.53(4) . ?
C33 C34 1.64(4) . ?
C14 C15 1.47(4) . ?
C48 C47 1.41(4) . ?
C5 C4 1.79(5) . ?
C60 C59 1.36(3) . ?
C60 C61 1.42(3) . ?
C61 C62 1.33(3) . ?
C84 C79 1.35(4) . ?
C25 C26 1.66(4) . ?
C80 C79 1.39(4) . ?
C15 C16 1.50(4) . ?
C34 C35 1.58(5) . ?
C42 C43 1.67(5) . ?
C45 C44 1.38(4) . ?
C21 C22 1.70(5) . ?
C53 C54 1.78(4) . ?
C54 C55 1.40(4) . ?
Se9 C110 1.82(2) . ?
Se9 C108 1.93(3) . ?
O12 C111 1.34(3) . ?
O11 C111 1.17(3) . ?
C111 C109 1.43(3) . ?
N5 C108 1.26(3) . ?
N5 C109 1.31(3) . ?
C106 C105 1.40(3) . ?
C106 C107 1.44(4) . ?
C110 C109 1.35(3) . ?
C105 C104 1.39(4) . ?
C105 C108 1.49(3) . ?
C107 C102 1.43(4) . ?
C104 C103 1.42(4) . ?
C102 C103 1.39(4) . ?
C26 C27 1.37(4) . ?
C4 C3 1.32(5) . ?
C39 C37 1.57(6) . ?
C39 C38 1.88(6) . ?
C30 C31 1.55(6) . ?
C30 C29 1.63(5) . ?
C28 C29 1.52(5) . ?
C28 C27 1.83(5) . ?
C56 C57 2.21(6) . ?
C56 C55 2.27(5) . ?
C37 C36 1.51(6) . ?
C37 C38 2.09(7) . ?
C2 C1 1.61(6) . ?
C2 C3 1.93(6) . ?
C58 C57 1.76(7) . ?
C22 C23 1.71(6) . ?
C35 C36 1.37(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sn1 C9 110.4(7) . . ?
O4 Sn1 C8 112.2(7) . . ?
C9 Sn1 C8 134.9(8) . . ?
O4 Sn1 O9 80.0(5) . . ?
C9 Sn1 O9 99.9(7) . . ?
C8 Sn1 O9 101.2(7) . . ?
O4 Sn1 O5 69.9(5) . . ?
C9 Sn1 O5 89.6(7) . . ?
C8 Sn1 O5 91.7(7) . . ?
O9 Sn1 O5 149.8(5) . . ?
O4 Sn2 C51 114.8(7) . . ?
O4 Sn2 O3 74.2(5) . . ?
C51 Sn2 O3 102.9(7) . . ?
O4 Sn2 C52 111.1(8) . . ?
C51 Sn2 C52 133.7(9) . . ?
O3 Sn2 C52 94.5(8) . . ?
O4 Sn2 O5 70.6(5) . . ?
C51 Sn2 O5 92.4(7) . . ?
O3 Sn2 O5 144.8(5) . . ?
C52 Sn2 O5 97.4(8) . . ?
O3 Sn3 C40 108.0(8) . . ?
O3 Sn3 O8 82.2(5) . . ?
C40 Sn3 O8 100.8(8) . . ?
O3 Sn3 C32 111.8(8) . . ?
C40 Sn3 C32 137.3(9) . . ?
O8 Sn3 C32 99.4(8) . . ?
O3 Sn3 O2 67.1(5) . . ?
C40 Sn3 O2 89.9(7) . . ?
O8 Sn3 O2 149.3(5) . . ?
C32 Sn3 O2 91.5(7) . . ?
O3 Sn4 C24 115.0(8) . . ?
O3 Sn4 O4 73.8(5) . . ?
C24 Sn4 O4 95.1(8) . . ?
O3 Sn4 C17 113.4(7) . . ?
C24 Sn4 C17 131.6(9) . . ?
O4 Sn4 C17 98.4(7) . . ?
O3 Sn4 O2 71.1(5) . . ?
C24 Sn4 O2 99.6(8) . . ?
O4 Sn4 O2 144.9(5) . . ?
C17 Sn4 O2 95.2(7) . . ?
C76 Se5 C75 85.0(9) . . ?
C96 Se6 C95 85.7(10) . . ?
C85 Se7 C86 87.5(10) . . ?
C66 Se8 C65 84.7(10) . . ?
C7 C8 Sn1 114.6(15) . . ?
C77 C76 Se5 108.4(15) . . ?
C65 N2 C67 110.9(19) . . ?
N1 C95 C92 125(2) . . ?
N1 C95 Se6 113.6(18) . . ?
C92 C95 Se6 121.4(17) . . ?
C76 C77 N3 117.7(18) . . ?
C76 C77 C78 123.3(19) . . ?
N3 C77 C78 118.7(19) . . ?
O7 C88 O8 120(2) . . ?
O7 C88 C87 124(2) . . ?
O8 C88 C87 116(2) . . ?
N2 C65 C62 121(2) . . ?
N2 C65 Se8 116.3(18) . . ?
C62 C65 Se8 122.0(18) . . ?
O1 C98 O2 116(2) . . ?
O1 C98 C97 126(2) . . ?
O2 C98 C97 117(2) . . ?
C88 O8 Sn3 111.1(14) . . ?
C98 O2 Sn4 118.2(13) . . ?
C98 O2 Sn3 141.3(13) . . ?
Sn4 O2 Sn3 100.0(5) . . ?
C95 N1 C97 113(2) . . ?
C68 O9 Sn1 112.2(12) . . ?
C6 C7 C8 108(2) . . ?
N1 C97 C98 122(2) . . ?
N1 C97 C96 118(2) . . ?
C98 C97 C96 120(2) . . ?
O6 C78 O5 118.8(19) . . ?
O6 C78 C77 118.6(19) . . ?
O5 C78 C77 122(2) . . ?
C40 C41 C42 120(2) . . ?
C73 C72 C71 121(2) . . ?
C73 C72 C75 116.5(19) . . ?
C71 C72 C75 122(2) . . ?
C85 N4 C87 111(2) . . ?
N2 C67 C66 117.8(19) . . ?
N2 C67 C68 120(2) . . ?
C66 C67 C68 122(2) . . ?
O10 C68 O9 122(2) . . ?
O10 C68 C67 122(2) . . ?
O9 C68 C67 116.6(19) . . ?
C41 C40 Sn3 119.4(19) . . ?
N4 C87 C86 119(2) . . ?
N4 C87 C88 118(2) . . ?
C86 C87 C88 122(2) . . ?
C70 C71 C72 116(2) . . ?
C69 C74 C73 116(2) . . ?
C87 C86 Se7 107.2(16) . . ?
C72 C73 C74 121(2) . . ?
C25 C24 Sn4 124(2) . . ?
C67 C66 Se8 110.2(17) . . ?
C75 N3 C77 114.3(18) . . ?
C10 C9 Sn1 116.7(16) . . ?
C62 C63 C64 121(2) . . ?
N3 C75 C72 126(2) . . ?
N3 C75 Se5 114.5(16) . . ?
C72 C75 Se5 119.4(15) . . ?
C59 C64 C63 121(3) . . ?
C9 C10 C11 113(2) . . ?
C91 C92 C95 115(2) . . ?
C91 C92 C93 124(2) . . ?
C95 C92 C93 120(2) . . ?
C48 C49 C50 116(2) . . ?
C18 C17 Sn4 114.4(17) . . ?
C51 C50 C49 119(2) . . ?
C33 C32 Sn3 111.4(17) . . ?
C50 C51 Sn2 113.5(15) . . ?
C53 C52 Sn2 117(2) . . ?
C69 C70 C71 123(2) . . ?
C97 C96 Se6 109.4(16) . . ?
C70 C69 C74 123(2) . . ?
C94 C89 C90 123(3) . . ?
C89 C94 C93 121(2) . . ?
C18 C19 C20 111(3) . . ?
C81 C82 C83 118(3) . . ?
C81 C82 C85 120(3) . . ?
C83 C82 C85 122(3) . . ?
C12 C11 C10 109(2) . . ?
C92 C93 C94 115(2) . . ?
C17 C18 C19 113(2) . . ?
C7 C6 C5 109(3) . . ?
C21 C20 C19 118(3) . . ?
C82 C81 C80 124(3) . . ?
C82 C83 C84 119(3) . . ?
C89 C90 C91 116(3) . . ?
C11 C12 C13 113(2) . . ?
C14 C13 C12 111(3) . . ?
C45 C46 C47 127(3) . . ?
C32 C33 C34 109(2) . . ?
C92 C91 C90 120(2) . . ?
C15 C14 C13 111(3) . . ?
C47 C48 C49 120(3) . . ?
C6 C5 C4 100(3) . . ?
C59 C60 C61 119(2) . . ?
C62 C61 C60 123(3) . . ?
C48 C47 C46 122(3) . . ?
C79 C84 C83 121(3) . . ?
C24 C25 C26 110(3) . . ?
C61 C62 C63 117(3) . . ?
C61 C62 C65 122(3) . . ?
C63 C62 C65 121(2) . . ?
C79 C80 C81 116(3) . . ?
C14 C15 C16 112(3) . . ?
C35 C34 C33 104(3) . . ?
C41 C42 C43 118(3) . . ?
C44 C45 C46 121(4) . . ?
C64 C59 C60 119(3) . . ?
C84 C79 C80 121(3) . . ?
C20 C21 C22 111(3) . . ?
C52 C53 C54 119(3) . . ?
Sn3 O3 Sn4 121.7(7) . . ?
Sn3 O3 Sn2 131.6(7) . . ?
Sn4 O3 Sn2 106.6(6) . . ?
C78 O5 Sn2 124.4(13) . . ?
C78 O5 Sn1 137.3(13) . . ?
Sn2 O5 Sn1 98.0(5) . . ?
Sn1 O4 Sn2 121.4(6) . . ?
Sn1 O4 Sn4 133.2(6) . . ?
Sn2 O4 Sn4 105.4(5) . . ?
N4 C85 C82 120(2) . . ?
N4 C85 Se7 114.8(16) . . ?
C82 C85 Se7 125(2) . . ?
C55 C54 C53 98(3) . . ?
C110 Se9 C108 83.2(12) . . ?
O11 C111 O12 120(2) . . ?
O11 C111 C109 125(3) . . ?
O12 C111 C109 115(3) . . ?
C108 N5 C109 121(3) . . ?
C105 C106 C107 119(3) . . ?
C109 C110 Se9 114(2) . . ?
N5 C109 C110 113(2) . . ?
N5 C109 C111 120(3) . . ?
C110 C109 C111 127(3) . . ?
C106 C105 C104 123(3) . . ?
C106 C105 C108 120(3) . . ?
C104 C105 C108 116(2) . . ?
N5 C108 C105 131(3) . . ?
N5 C108 Se9 109(2) . . ?
C105 C108 Se9 119.7(19) . . ?
C106 C107 C102 115(3) . . ?
C105 C104 C103 120(3) . . ?
C103 C102 C107 127(3) . . ?
C102 C103 C104 116(3) . . ?
C27 C26 C25 105(3) . . ?
C3 C4 C5 90(3) . . ?
C37 C39 C38 74(3) . . ?
C31 C30 C29 93(4) . . ?
C29 C28 C27 100(3) . . ?
C28 C29 C30 89(4) . . ?
C57 C56 C55 179(3) . . ?
C39 C37 C36 79(4) . . ?
C39 C37 C38 60(3) . . ?
C36 C37 C38 139(4) . . ?
C1 C2 C3 134(4) . . ?
C21 C22 C23 125(4) . . ?
C4 C3 C2 92(3) . . ?
C58 C57 C56 102(4) . . ?
C26 C27 C28 109(3) . . ?
C36 C35 C34 143(4) . . ?
C35 C36 C37 134(5) . . ?
C54 C55 C56 100(3) . . ?
C39 C38 C37 46(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Sn1 C8 C7 48.8(17) . . . . ?
C9 Sn1 C8 C7 -151.3(15) . . . . ?
O9 Sn1 C8 C7 -34.9(17) . . . . ?
O5 Sn1 C8 C7 117.7(16) . . . . ?
C75 Se5 C76 C77 -2.4(17) . . . . ?
C96 Se6 C95 N1 2(2) . . . . ?
C96 Se6 C95 C92 177(2) . . . . ?
Se5 C76 C77 N3 2(3) . . . . ?
Se5 C76 C77 C78 175.4(19) . . . . ?
C67 N2 C65 C62 -176(2) . . . . ?
C67 N2 C65 Se8 -1(3) . . . . ?
C66 Se8 C65 N2 1(2) . . . . ?
C66 Se8 C65 C62 176(2) . . . . ?
O7 C88 O8 Sn3 6(3) . . . . ?
C87 C88 O8 Sn3 -175.1(16) . . . . ?
O3 Sn3 O8 C88 178.5(15) . . . . ?
C40 Sn3 O8 C88 71.6(16) . . . . ?
C32 Sn3 O8 C88 -70.6(16) . . . . ?
O2 Sn3 O8 C88 -179.9(14) . . . . ?
O1 C98 O2 Sn4 9(3) . . . . ?
C97 C98 O2 Sn4 -179.3(18) . . . . ?
O1 C98 O2 Sn3 178.7(15) . . . . ?
C97 C98 O2 Sn3 -10(4) . . . . ?
O3 Sn4 O2 C98 171.4(17) . . . . ?
C24 Sn4 O2 C98 -75.3(17) . . . . ?
O4 Sn4 O2 C98 171.2(14) . . . . ?
C17 Sn4 O2 C98 58.5(17) . . . . ?
O3 Sn4 O2 Sn3 -2.0(5) . . . . ?
C24 Sn4 O2 Sn3 111.2(8) . . . . ?
O4 Sn4 O2 Sn3 -2.3(12) . . . . ?
C17 Sn4 O2 Sn3 -115.0(7) . . . . ?
O3 Sn3 O2 C98 -169(2) . . . . ?
C40 Sn3 O2 C98 -59(2) . . . . ?
O8 Sn3 O2 C98 -170(2) . . . . ?
C32 Sn3 O2 C98 78(2) . . . . ?
O3 Sn3 O2 Sn4 2.1(5) . . . . ?
C40 Sn3 O2 Sn4 111.8(8) . . . . ?
O8 Sn3 O2 Sn4 0.4(13) . . . . ?
C32 Sn3 O2 Sn4 -111.0(8) . . . . ?
C92 C95 N1 C97 -176(2) . . . . ?
Se6 C95 N1 C97 -1(3) . . . . ?
O4 Sn1 O9 C68 176.2(14) . . . . ?
C9 Sn1 O9 C68 67.1(15) . . . . ?
C8 Sn1 O9 C68 -72.9(15) . . . . ?
O5 Sn1 O9 C68 173.6(12) . . . . ?
Sn1 C8 C7 C6 174.6(17) . . . . ?
C95 N1 C97 C98 177(3) . . . . ?
C95 N1 C97 C96 -1(3) . . . . ?
O1 C98 C97 N1 174(2) . . . . ?
O2 C98 C97 N1 3(4) . . . . ?
O1 C98 C97 C96 -7(4) . . . . ?
O2 C98 C97 C96 -178(2) . . . . ?
C76 C77 C78 O6 13(4) . . . . ?
N3 C77 C78 O6 -173.4(19) . . . . ?
C76 C77 C78 O5 -174(2) . . . . ?
N3 C77 C78 O5 0(3) . . . . ?
C65 N2 C67 C66 1(3) . . . . ?
C65 N2 C67 C68 180(2) . . . . ?
Sn1 O9 C68 O10 2(3) . . . . ?
Sn1 O9 C68 C67 177.6(15) . . . . ?
N2 C67 C68 O10 174(2) . . . . ?
C66 C67 C68 O10 -8(4) . . . . ?
N2 C67 C68 O9 -2(3) . . . . ?
C66 C67 C68 O9 177(2) . . . . ?
C42 C41 C40 Sn3 -179(2) . . . . ?
O3 Sn3 C40 C41 -87(2) . . . . ?
O8 Sn3 C40 C41 -2(2) . . . . ?
C32 Sn3 C40 C41 115(2) . . . . ?
O2 Sn3 C40 C41 -153(2) . . . . ?
C85 N4 C87 C86 2(3) . . . . ?
C85 N4 C87 C88 -179(2) . . . . ?
O7 C88 C87 N4 3(4) . . . . ?
O8 C88 C87 N4 -176(2) . . . . ?
O7 C88 C87 C86 -178(2) . . . . ?
O8 C88 C87 C86 3(4) . . . . ?
C73 C72 C71 C70 -5(3) . . . . ?
C75 C72 C71 C70 176(2) . . . . ?
N4 C87 C86 Se7 -1(3) . . . . ?
C88 C87 C86 Se7 179.7(19) . . . . ?
C85 Se7 C86 C87 0.1(19) . . . . ?
C71 C72 C73 C74 4(4) . . . . ?
C75 C72 C73 C74 -177(2) . . . . ?
C69 C74 C73 C72 -3(3) . . . . ?
O3 Sn4 C24 C25 109(2) . . . . ?
O4 Sn4 C24 C25 -177(2) . . . . ?
C17 Sn4 C24 C25 -71(3) . . . . ?
O2 Sn4 C24 C25 35(2) . . . . ?
N2 C67 C66 Se8 0(3) . . . . ?
C68 C67 C66 Se8 -179.1(17) . . . . ?
C65 Se8 C66 C67 -0.3(18) . . . . ?
C76 C77 N3 C75 1(3) . . . . ?
C78 C77 N3 C75 -173(2) . . . . ?
O4 Sn1 C9 C10 -23.5(19) . . . . ?
C8 Sn1 C9 C10 176.2(15) . . . . ?
O9 Sn1 C9 C10 59.4(17) . . . . ?
O5 Sn1 C9 C10 -91.8(17) . . . . ?
C77 N3 C75 C72 -178(2) . . . . ?
C77 N3 C75 Se5 -3(3) . . . . ?
C73 C72 C75 N3 4(3) . . . . ?
C71 C72 C75 N3 -176(2) . . . . ?
C73 C72 C75 Se5 -170.8(16) . . . . ?
C71 C72 C75 Se5 9(3) . . . . ?
C76 Se5 C75 N3 3.0(18) . . . . ?
C76 Se5 C75 C72 178.7(18) . . . . ?
C62 C63 C64 C59 -1(5) . . . . ?
Sn1 C9 C10 C11 175.2(16) . . . . ?
N1 C95 C92 C91 -15(4) . . . . ?
Se6 C95 C92 C91 170(2) . . . . ?
N1 C95 C92 C93 166(3) . . . . ?
Se6 C95 C92 C93 -9(4) . . . . ?
O3 Sn4 C17 C18 -24.0(19) . . . . ?
C24 Sn4 C17 C18 155.4(17) . . . . ?
O4 Sn4 C17 C18 -100.0(17) . . . . ?
O2 Sn4 C17 C18 47.6(18) . . . . ?
C48 C49 C50 C51 -177(2) . . . . ?
O3 Sn3 C32 C33 20.4(19) . . . . ?
C40 Sn3 C32 C33 177.7(16) . . . . ?
O8 Sn3 C32 C33 -64.9(17) . . . . ?
O2 Sn3 C32 C33 86.3(17) . . . . ?
C49 C50 C51 Sn2 176.3(18) . . . . ?
O4 Sn2 C51 C50 23.8(18) . . . . ?
O3 Sn2 C51 C50 102.1(16) . . . . ?
C52 Sn2 C51 C50 -148.6(16) . . . . ?
O5 Sn2 C51 C50 -46.0(16) . . . . ?
O4 Sn2 C52 C53 -113(2) . . . . ?
C51 Sn2 C52 C53 59(3) . . . . ?
O3 Sn2 C52 C53 172(2) . . . . ?
O5 Sn2 C52 C53 -41(2) . . . . ?
C72 C71 C70 C69 6(4) . . . . ?
N1 C97 C96 Se6 3(3) . . . . ?
C98 C97 C96 Se6 -176(2) . . . . ?
C95 Se6 C96 C97 -2(2) . . . . ?
C71 C70 C69 C74 -6(4) . . . . ?
C73 C74 C69 C70 4(4) . . . . ?
C90 C89 C94 C93 -11(5) . . . . ?
C9 C10 C11 C12 -178(2) . . . . ?
C91 C92 C93 C94 -4(4) . . . . ?
C95 C92 C93 C94 175(2) . . . . ?
C89 C94 C93 C92 8(4) . . . . ?
Sn4 C17 C18 C19 -178.2(18) . . . . ?
C20 C19 C18 C17 178(2) . . . . ?
C8 C7 C6 C5 178(2) . . . . ?
C18 C19 C20 C21 178(3) . . . . ?
C83 C82 C81 C80 -9(5) . . . . ?
C85 C82 C81 C80 178(3) . . . . ?
C81 C82 C83 C84 8(5) . . . . ?
C85 C82 C83 C84 -179(3) . . . . ?
C94 C89 C90 C91 8(4) . . . . ?
C10 C11 C12 C13 -176(2) . . . . ?
C11 C12 C13 C14 -180(3) . . . . ?
Sn3 C32 C33 C34 -177.7(18) . . . . ?
C95 C92 C91 C90 -177(2) . . . . ?
C93 C92 C91 C90 1(4) . . . . ?
C89 C90 C91 C92 -3(4) . . . . ?
C12 C13 C14 C15 -172(3) . . . . ?
C50 C49 C48 C47 167(3) . . . . ?
C7 C6 C5 C4 173(2) . . . . ?
C59 C60 C61 C62 -5(5) . . . . ?
C49 C48 C47 C46 -175(3) . . . . ?
C45 C46 C47 C48 -175(4) . . . . ?
C82 C83 C84 C79 -3(5) . . . . ?
Sn4 C24 C25 C26 -177(2) . . . . ?
C60 C61 C62 C63 7(5) . . . . ?
C60 C61 C62 C65 -176(3) . . . . ?
C64 C63 C62 C61 -4(5) . . . . ?
C64 C63 C62 C65 179(3) . . . . ?
N2 C65 C62 C61 -177(3) . . . . ?
Se8 C65 C62 C61 8(4) . . . . ?
N2 C65 C62 C63 0(4) . . . . ?
Se8 C65 C62 C63 -175(2) . . . . ?
C82 C81 C80 C79 5(5) . . . . ?
C13 C14 C15 C16 178(3) . . . . ?
C32 C33 C34 C35 168(2) . . . . ?
C40 C41 C42 C43 133(3) . . . . ?
C47 C46 C45 C44 173(4) . . . . ?
C63 C64 C59 C60 3(5) . . . . ?
C61 C60 C59 C64 0(5) . . . . ?
C83 C84 C79 C80 -1(5) . . . . ?
C81 C80 C79 C84 0(5) . . . . ?
C19 C20 C21 C22 174(3) . . . . ?
Sn2 C52 C53 C54 174.3(19) . . . . ?
C40 Sn3 O3 Sn4 -84.6(10) . . . . ?
O8 Sn3 O3 Sn4 176.5(8) . . . . ?
C32 Sn3 O3 Sn4 79.4(10) . . . . ?
O2 Sn3 O3 Sn4 -2.7(7) . . . . ?
C40 Sn3 O3 Sn2 100.0(11) . . . . ?
O8 Sn3 O3 Sn2 1.1(9) . . . . ?
C32 Sn3 O3 Sn2 -96.0(11) . . . . ?
O2 Sn3 O3 Sn2 -178.0(11) . . . . ?
C24 Sn4 O3 Sn3 -89.2(11) . . . . ?
O4 Sn4 O3 Sn3 -177.4(9) . . . . ?
C17 Sn4 O3 Sn3 90.3(10) . . . . ?
O2 Sn4 O3 Sn3 2.8(7) . . . . ?
C24 Sn4 O3 Sn2 87.2(10) . . . . ?
O4 Sn4 O3 Sn2 -1.0(5) . . . . ?
C17 Sn4 O3 Sn2 -93.3(8) . . . . ?
O2 Sn4 O3 Sn2 179.2(8) . . . . ?
O4 Sn2 O3 Sn3 176.9(11) . . . . ?
C51 Sn2 O3 Sn3 64.4(11) . . . . ?
C52 Sn2 O3 Sn3 -72.5(11) . . . . ?
O5 Sn2 O3 Sn3 177.9(7) . . . . ?
O4 Sn2 O3 Sn4 1.0(6) . . . . ?
C51 Sn2 O3 Sn4 -111.5(8) . . . . ?
C52 Sn2 O3 Sn4 111.6(8) . . . . ?
O5 Sn2 O3 Sn4 2.0(13) . . . . ?
O6 C78 O5 Sn2 -8(3) . . . . ?
C77 C78 O5 Sn2 179.1(16) . . . . ?
O6 C78 O5 Sn1 -179.8(13) . . . . ?
C77 C78 O5 Sn1 7(3) . . . . ?
O4 Sn2 O5 C78 -171.7(17) . . . . ?
C51 Sn2 O5 C78 -56.2(17) . . . . ?
O3 Sn2 O5 C78 -172.8(15) . . . . ?
C52 Sn2 O5 C78 78.5(18) . . . . ?
O4 Sn2 O5 Sn1 2.7(5) . . . . ?
C51 Sn2 O5 Sn1 118.2(7) . . . . ?
O3 Sn2 O5 Sn1 1.6(11) . . . . ?
C52 Sn2 O5 Sn1 -107.1(8) . . . . ?
O4 Sn1 O5 C78 170(2) . . . . ?
C9 Sn1 O5 C78 -78(2) . . . . ?
C8 Sn1 O5 C78 57(2) . . . . ?
O9 Sn1 O5 C78 173.3(18) . . . . ?
O4 Sn1 O5 Sn2 -2.7(5) . . . . ?
C9 Sn1 O5 Sn2 109.3(7) . . . . ?
C8 Sn1 O5 Sn2 -115.8(7) . . . . ?
O9 Sn1 O5 Sn2 0.1(12) . . . . ?
C9 Sn1 O4 Sn2 -78.1(10) . . . . ?
C8 Sn1 O4 Sn2 86.9(9) . . . . ?
O9 Sn1 O4 Sn2 -175.0(8) . . . . ?
O5 Sn1 O4 Sn2 3.6(6) . . . . ?
C9 Sn1 O4 Sn4 97.5(10) . . . . ?
C8 Sn1 O4 Sn4 -97.5(11) . . . . ?
O9 Sn1 O4 Sn4 0.6(9) . . . . ?
O5 Sn1 O4 Sn4 179.2(11) . . . . ?
C51 Sn2 O4 Sn1 -87.2(9) . . . . ?
O3 Sn2 O4 Sn1 175.7(9) . . . . ?
C52 Sn2 O4 Sn1 86.9(10) . . . . ?
O5 Sn2 O4 Sn1 -3.6(7) . . . . ?
C51 Sn2 O4 Sn4 96.2(8) . . . . ?
O3 Sn2 O4 Sn4 -1.0(5) . . . . ?
C52 Sn2 O4 Sn4 -89.7(9) . . . . ?
O5 Sn2 O4 Sn4 179.7(7) . . . . ?
O3 Sn4 O4 Sn1 -175.1(11) . . . . ?
C24 Sn4 O4 Sn1 70.3(11) . . . . ?
C17 Sn4 O4 Sn1 -63.1(11) . . . . ?
O2 Sn4 O4 Sn1 -174.8(8) . . . . ?
O3 Sn4 O4 Sn2 1.0(6) . . . . ?
C24 Sn4 O4 Sn2 -113.6(9) . . . . ?
C17 Sn4 O4 Sn2 113.0(8) . . . . ?
O2 Sn4 O4 Sn2 1.3(12) . . . . ?
C87 N4 C85 C82 177(2) . . . . ?
C87 N4 C85 Se7 -2(3) . . . . ?
C81 C82 C85 N4 171(3) . . . . ?
C83 C82 C85 N4 -2(4) . . . . ?
C81 C82 C85 Se7 -10(4) . . . . ?
C83 C82 C85 Se7 177(2) . . . . ?
C86 Se7 C85 N4 0.9(19) . . . . ?
C86 Se7 C85 C82 -178(2) . . . . ?
C52 C53 C54 C55 -2(4) . . . . ?
C108 Se9 C110 C109 1(2) . . . . ?
C108 N5 C109 C110 -3(4) . . . . ?
C108 N5 C109 C111 -178(3) . . . . ?
Se9 C110 C109 N5 1(4) . . . . ?
Se9 C110 C109 C111 176(2) . . . . ?
O11 C111 C109 N5 -1(5) . . . . ?
O12 C111 C109 N5 -175(2) . . . . ?
O11 C111 C109 C110 -175(3) . . . . ?
O12 C111 C109 C110 11(4) . . . . ?
C107 C106 C105 C104 -9(5) . . . . ?
C107 C106 C105 C108 -178(3) . . . . ?
C109 N5 C108 C105 177(3) . . . . ?
C109 N5 C108 Se9 3(3) . . . . ?
C106 C105 C108 N5 169(3) . . . . ?
C104 C105 C108 N5 0(5) . . . . ?
C106 C105 C108 Se9 -17(4) . . . . ?
C104 C105 C108 Se9 173(2) . . . . ?
C110 Se9 C108 N5 -2(2) . . . . ?
C110 Se9 C108 C105 -177(2) . . . . ?
C105 C106 C107 C102 2(4) . . . . ?
C106 C105 C104 C103 12(5) . . . . ?
C108 C105 C104 C103 -178(3) . . . . ?
C106 C107 C102 C103 0(5) . . . . ?
C107 C102 C103 C104 4(5) . . . . ?
C105 C104 C103 C102 -9(5) . . . . ?
C24 C25 C26 C27 -133(3) . . . . ?
C6 C5 C4 C3 -174(3) . . . . ?
C27 C28 C29 C30 -175(3) . . . . ?
C31 C30 C29 C28 165(4) . . . . ?
C38 C39 C37 C36 -177(3) . . . . ?
C20 C21 C22 C23 -108(5) . . . . ?
C5 C4 C3 C2 179(2) . . . . ?
C1 C2 C3 C4 -2(6) . . . . ?
C55 C56 C57 C58 75(100) . . . . ?
C25 C26 C27 C28 -149(3) . . . . ?
C29 C28 C27 C26 -73(4) . . . . ?
C33 C34 C35 C36 -166(6) . . . . ?
C34 C35 C36 C37 158(5) . . . . ?
C39 C37 C36 C35 157(6) . . . . ?
C38 C37 C36 C35 153(5) . . . . ?
C53 C54 C55 C56 178(2) . . . . ?
C57 C56 C55 C54 82(100) . . . . ?
C36 C37 C38 C39 5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.144
####################################################################### 
# 
# 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_111204d
_database_code_depnum_ccdc_archive 'CCDC 1048072'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H84 Cl2 N2 O6 Se2 Sn4'
_chemical_formula_weight         1536.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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                   11.656(7)
_cell_length_b                   22.167(13)
_cell_length_c                   25.229(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.513(8)
_cell_angle_gamma                90.00
_cell_volume                     6387(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4146
_exptl_absorpt_correction_T_max  0.4760
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30843
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_sigmaI/netI    0.2277
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.02
_reflns_number_total             11130
_reflns_number_gt                4352
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+214.6862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11130
_refine_ls_number_parameters     597
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.2686
_refine_ls_R_factor_gt           0.1266
_refine_ls_wR_factor_ref         0.2955
_refine_ls_wR_factor_gt          0.2243
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.002

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 0.63812(16) 0.73483(8) 0.85680(6) 0.0587(5) Uani 1 1 d . . .
Sn2 Sn 0.69177(16) 0.64446(7) 0.75908(6) 0.0580(5) Uani 1 1 d . . .
Sn3 Sn 0.39000(16) 0.66017(8) 0.75913(7) 0.0660(6) Uani 1 1 d U . .
Sn4 Sn 0.93868(17) 0.72239(9) 0.85420(7) 0.0746(6) Uani 1 1 d U . .
Se1 Se 0.7048(3) 0.88903(15) 1.05233(11) 0.0896(10) Uani 1 1 d . . .
Se2 Se 0.6165(3) 0.47114(16) 0.57376(14) 0.1119(13) Uani 1 1 d . . .
N1 N 0.6595(18) 0.5501(8) 0.6562(7) 0.060(6) Uani 1 1 d . . .
N2 N 0.6680(17) 0.8226(8) 0.9621(7) 0.056(5) Uani 1 1 d . . .
O1 O 0.3531(14) 0.5687(8) 0.6583(7) 0.094(6) Uani 1 1 d . . .
O2 O 0.5083(12) 0.6094(7) 0.7109(6) 0.059(4) Uani 1 1 d . . .
O3 O 0.5563(12) 0.6802(6) 0.7907(5) 0.054(4) Uani 1 1 d . . .
O4 O 0.7731(13) 0.6983(7) 0.8243(6) 0.063(4) Uani 1 1 d . . .
O5 O 0.8190(15) 0.7693(7) 0.9041(7) 0.076(5) Uani 1 1 d . . .
O6 O 0.9727(18) 0.8119(10) 0.9579(8) 0.112(8) Uani 1 1 d . . .
C1 C 0.4571(18) 0.5741(8) 0.6707(8) 0.032(5) Uani 1 1 d U . .
C2 C 0.544(2) 0.5424(11) 0.6420(9) 0.067(7) Uani 1 1 d . . .
C3 C 0.498(3) 0.5039(13) 0.6008(12) 0.103(10) Uani 1 1 d . . .
H3 H 0.4183 0.4959 0.5886 0.123 Uiso 1 1 calc R . .
C4 C 0.714(2) 0.5181(10) 0.6260(9) 0.060(7) Uani 1 1 d . . .
C5 C 0.8415(13) 0.5167(7) 0.6320(7) 0.062(7) Uani 1 1 d G . .
C6 C 0.8959(17) 0.4787(7) 0.6009(6) 0.081(9) Uani 1 1 d G . .
H6 H 0.8512 0.4537 0.5752 0.097 Uiso 1 1 calc R . .
C7 C 1.0173(18) 0.4780(8) 0.6081(7) 0.107(11) Uani 1 1 d G . .
H7 H 1.0537 0.4526 0.5872 0.128 Uiso 1 1 calc R . .
C8 C 1.0842(13) 0.5154(9) 0.6465(8) 0.090(9) Uani 1 1 d G . .
H8 H 1.1654 0.5150 0.6513 0.108 Uiso 1 1 calc R . .
C9 C 1.0297(17) 0.5535(8) 0.6777(7) 0.088(9) Uani 1 1 d G . .
H9 H 1.0745 0.5785 0.7033 0.106 Uiso 1 1 calc R . .
C10 C 0.9084(17) 0.5541(7) 0.6704(6) 0.079(9) Uani 1 1 d G . .
H10 H 0.8719 0.5796 0.6913 0.095 Uiso 1 1 calc R . .
C11 C 0.873(6) 0.484(3) 0.920(2) 0.36(4) Uani 1 1 d U . .
H11A H 0.9304 0.5152 0.9233 0.535 Uiso 1 1 calc R . .
H11B H 0.9120 0.4455 0.9274 0.535 Uiso 1 1 calc R . .
H11C H 0.8228 0.4904 0.9451 0.535 Uiso 1 1 calc R . .
C12 C 0.804(4) 0.4833(17) 0.8654(15) 0.188(13) Uani 1 1 d U . .
H12A H 0.7302 0.4629 0.8648 0.225 Uiso 1 1 calc R . .
H12B H 0.8457 0.4618 0.8415 0.225 Uiso 1 1 calc R . .
C13 C 0.781(4) 0.5485(17) 0.8458(14) 0.184(14) Uani 1 1 d U . .
H13A H 0.7286 0.5670 0.8663 0.221 Uiso 1 1 calc R . .
H13B H 0.8548 0.5704 0.8541 0.221 Uiso 1 1 calc R . .
C14 C 0.733(3) 0.5556(11) 0.7902(10) 0.086(9) Uani 1 1 d . . .
H14A H 0.6624 0.5317 0.7820 0.103 Uiso 1 1 calc R . .
H14B H 0.7881 0.5380 0.7702 0.103 Uiso 1 1 calc R . .
C15 C 0.724(3) 0.6994(15) 0.6943(13) 0.123(8) Uani 1 1 d U . .
H15A H 0.7612 0.7365 0.7094 0.147 Uiso 1 1 calc R . .
H15B H 0.7796 0.6786 0.6766 0.147 Uiso 1 1 calc R . .
C16 C 0.625(3) 0.7141(16) 0.6553(14) 0.140(8) Uani 1 1 d U . .
H16A H 0.5658 0.7308 0.6729 0.168 Uiso 1 1 calc R . .
H16B H 0.5939 0.6778 0.6363 0.168 Uiso 1 1 calc R . .
C17 C 0.656(3) 0.7615(17) 0.6131(15) 0.140(8) Uani 1 1 d U . .
H17A H 0.7022 0.7945 0.6317 0.168 Uiso 1 1 calc R . .
H17B H 0.7007 0.7424 0.5890 0.168 Uiso 1 1 calc R . .
C18 C 0.546(3) 0.7828(18) 0.5836(15) 0.167(11) Uani 1 1 d U . .
H18A H 0.5175 0.7558 0.5542 0.250 Uiso 1 1 calc R . .
H18B H 0.5557 0.8223 0.5696 0.250 Uiso 1 1 calc R . .
H18C H 0.4909 0.7845 0.6072 0.250 Uiso 1 1 calc R . .
C19 C 1.129(4) 0.9003(18) 0.787(2) 0.30(4) Uani 1 1 d D . .
H19A H 1.1445 0.9130 0.8245 0.445 Uiso 1 1 calc RD . .
H19B H 1.1625 0.9290 0.7662 0.445 Uiso 1 1 calc R . .
H19C H 1.1642 0.8615 0.7847 0.445 Uiso 1 1 calc R . .
C20 C 0.997(7) 0.896(2) 0.766(3) 0.36(2) Uani 1 1 d DU . .
H20A H 0.9740 0.9117 0.7296 0.434 Uiso 1 1 calc R . .
H20B H 0.9529 0.9163 0.7898 0.434 Uiso 1 1 calc R . .
C21 C 0.986(6) 0.814(3) 0.7691(14) 0.40(5) Uani 1 1 d DU . .
H21A H 0.9129 0.7989 0.7476 0.482 Uiso 1 1 calc R . .
H21B H 1.0513 0.7937 0.7580 0.482 Uiso 1 1 calc R . .
C22 C 0.990(3) 0.8070(15) 0.8282(14) 0.159(14) Uani 1 1 d DU . .
H22A H 0.9398 0.8377 0.8390 0.191 Uiso 1 1 calc R . .
H22B H 1.0692 0.8151 0.8472 0.191 Uiso 1 1 calc RD . .
C23 C 1.022(3) 0.6718(15) 0.9184(12) 0.138(13) Uani 1 1 d DU . .
H23A H 1.0149 0.6937 0.9509 0.166 Uiso 1 1 calc R . .
H23B H 0.9766 0.6350 0.9184 0.166 Uiso 1 1 calc R . .
C24 C 1.147(3) 0.653(2) 0.9247(15) 0.181(14) Uani 1 1 d DU . .
H24A H 1.1549 0.6313 0.8924 0.217 Uiso 1 1 calc R . .
H24B H 1.1933 0.6900 0.9251 0.217 Uiso 1 1 calc RD . .
C25 C 1.202(4) 0.617(2) 0.971(2) 0.206(17) Uani 1 1 d U . .
H25A H 1.2049 0.5752 0.9610 0.248 Uiso 1 1 calc R . .
H25B H 1.1592 0.6209 1.0000 0.248 Uiso 1 1 calc R . .
C26 C 1.322(5) 0.642(2) 0.9876(19) 0.236(18) Uani 1 1 d U . .
H26A H 1.3475 0.6580 0.9566 0.353 Uiso 1 1 calc R . .
H26B H 1.3740 0.6108 1.0037 0.353 Uiso 1 1 calc R . .
H26C H 1.3213 0.6739 1.0135 0.353 Uiso 1 1 calc RD . .
C27 C 0.871(2) 0.8056(10) 0.9471(8) 0.049(6) Uani 1 1 d . . .
C28 C 0.785(2) 0.8289(11) 0.9778(10) 0.067(7) Uani 1 1 d . . .
C29 C 0.825(2) 0.8621(11) 1.0220(9) 0.071(8) Uani 1 1 d . . .
H29 H 0.9038 0.8703 1.0354 0.085 Uiso 1 1 calc R . .
C30 C 0.608(2) 0.8501(12) 0.9949(10) 0.071(8) Uani 1 1 d . . .
C31 C 0.4859(14) 0.8513(8) 0.9894(8) 0.078(9) Uani 1 1 d G . .
C32 C 0.430(2) 0.8794(9) 1.0266(7) 0.155(13) Uani 1 1 d GU . .
H32 H 0.4743 0.8981 1.0570 0.186 Uiso 1 1 calc R . .
C33 C 0.309(2) 0.8795(10) 1.0184(9) 0.157(13) Uani 1 1 d GU . .
H33 H 0.2715 0.8983 1.0433 0.189 Uiso 1 1 calc R . .
C34 C 0.2429(14) 0.8516(10) 0.9731(10) 0.155(13) Uani 1 1 d GU . .
H34 H 0.1616 0.8517 0.9676 0.186 Uiso 1 1 calc R . .
C35 C 0.2986(16) 0.8235(9) 0.9359(8) 0.112(10) Uani 1 1 d GU . .
H35 H 0.2545 0.8049 0.9055 0.134 Uiso 1 1 calc R . .
C36 C 0.4201(17) 0.8234(8) 0.9440(7) 0.088(9) Uani 1 1 d G . .
H36 H 0.4573 0.8046 0.9191 0.105 Uiso 1 1 calc R . .
C37 C 0.797(3) 0.6006(19) 1.0428(16) 0.191(15) Uani 1 1 d DU . .
H37A H 0.8423 0.5731 1.0262 0.287 Uiso 1 1 calc R . .
H37B H 0.7763 0.5820 1.0740 0.287 Uiso 1 1 calc R . .
H37C H 0.8412 0.6365 1.0535 0.287 Uiso 1 1 calc R . .
C38 C 0.684(3) 0.6170(18) 1.0023(12) 0.167(17) Uani 1 1 d DU . .
H38A H 0.6512 0.5812 0.9830 0.201 Uiso 1 1 calc R . .
H38B H 0.6271 0.6338 1.0213 0.201 Uiso 1 1 calc R . .
C39 C 0.714(3) 0.6629(14) 0.9627(11) 0.115(12) Uani 1 1 d . . .
H39A H 0.7456 0.6989 0.9822 0.138 Uiso 1 1 calc R . .
H39B H 0.7744 0.6465 0.9452 0.138 Uiso 1 1 calc R . .
C40 C 0.609(2) 0.6790(10) 0.9209(8) 0.059(7) Uani 1 1 d . . .
H40A H 0.5535 0.6991 0.9388 0.071 Uiso 1 1 calc R . .
H40B H 0.5730 0.6419 0.9054 0.071 Uiso 1 1 calc R . .
C41 C 0.604(3) 0.8222(11) 0.8275(9) 0.090(9) Uani 1 1 d DU . .
H41A H 0.5562 0.8415 0.8502 0.107 Uiso 1 1 calc R . .
H41B H 0.6778 0.8434 0.8336 0.107 Uiso 1 1 calc R . .
C42 C 0.546(3) 0.8334(15) 0.7708(10) 0.126(10) Uani 1 1 d DU . .
H42A H 0.4666 0.8174 0.7657 0.151 Uiso 1 1 calc R . .
H42B H 0.5865 0.8101 0.7478 0.151 Uiso 1 1 calc R . .
C43 C 0.537(4) 0.9001(17) 0.7496(16) 0.148(13) Uani 1 1 d U . .
H43A H 0.5383 0.9272 0.7799 0.178 Uiso 1 1 calc R . .
H43B H 0.6047 0.9089 0.7341 0.178 Uiso 1 1 calc R . .
C44 C 0.439(5) 0.910(2) 0.712(3) 0.34(4) Uani 1 1 d . . .
H44A H 0.4419 0.8875 0.6801 0.503 Uiso 1 1 calc R . .
H44B H 0.4333 0.9526 0.7034 0.503 Uiso 1 1 calc R . .
H44C H 0.3716 0.8983 0.7261 0.503 Uiso 1 1 calc R . .
C45 C 0.453(4) 0.472(2) 0.894(2) 0.233(14) Uani 1 1 d U . .
H45A H 0.4410 0.4303 0.9029 0.349 Uiso 1 1 calc R . .
H45B H 0.4658 0.4954 0.9268 0.349 Uiso 1 1 calc R . .
H45C H 0.5201 0.4748 0.8777 0.349 Uiso 1 1 calc R . .
C46 C 0.343(4) 0.496(2) 0.8547(19) 0.200(12) Uani 1 1 d U . .
H46A H 0.2799 0.5045 0.8731 0.240 Uiso 1 1 calc R . .
H46B H 0.3166 0.4674 0.8254 0.240 Uiso 1 1 calc R . .
C47 C 0.396(3) 0.555(2) 0.8338(17) 0.20(2) Uani 1 1 d U . .
H47A H 0.4078 0.5846 0.8628 0.243 Uiso 1 1 calc R . .
H47B H 0.4721 0.5456 0.8260 0.243 Uiso 1 1 calc R . .
C48 C 0.327(3) 0.5822(13) 0.7870(12) 0.103(10) Uani 1 1 d U . .
H48A H 0.2501 0.5909 0.7947 0.123 Uiso 1 1 calc R . .
H48B H 0.3158 0.5528 0.7580 0.123 Uiso 1 1 calc R . .
C49 C 0.309(3) 0.7144(12) 0.6915(10) 0.095(10) Uani 1 1 d . . .
H49A H 0.3454 0.7540 0.6963 0.113 Uiso 1 1 calc R . .
H49B H 0.3295 0.6969 0.6594 0.113 Uiso 1 1 calc R . .
C50 C 0.192(3) 0.7230(15) 0.6809(12) 0.115(12) Uani 1 1 d . . .
H50A H 0.1702 0.7375 0.7139 0.138 Uiso 1 1 calc R . .
H50B H 0.1552 0.6838 0.6732 0.138 Uiso 1 1 calc R . .
C51 C 0.138(3) 0.7642(17) 0.6367(14) 0.151(15) Uani 1 1 d U . .
H51A H 0.1726 0.8039 0.6446 0.181 Uiso 1 1 calc R . .
H51B H 0.1603 0.7504 0.6036 0.181 Uiso 1 1 calc R . .
C52 C 0.017(3) 0.770(2) 0.627(2) 0.23(3) Uani 1 1 d U . .
H52A H -0.0144 0.7443 0.6506 0.346 Uiso 1 1 calc R . .
H52B H -0.0145 0.7596 0.5899 0.346 Uiso 1 1 calc R . .
H52C H -0.0024 0.8115 0.6329 0.346 Uiso 1 1 calc R . .
Cl1 Cl 0.3465(6) 0.7279(3) 0.8313(3) 0.093(2) Uani 1 1 d . . .
Cl2 Cl 0.9846(7) 0.6555(4) 0.7818(3) 0.105(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 O4 2.078(15) . ?
Sn1 C41 2.08(2) . ?
Sn1 C40 2.12(2) . ?
Sn1 O3 2.127(12) . ?
Sn1 O5 2.334(18) . ?
Sn2 O3 2.064(15) . ?
Sn2 O4 2.099(15) . ?
Sn2 C15 2.13(3) . ?
Sn2 C14 2.14(2) . ?
Sn2 O2 2.370(14) . ?
Sn3 O3 1.993(13) . ?
Sn3 C48 2.06(3) . ?
Sn3 C49 2.15(2) . ?
Sn3 O2 2.306(14) . ?
Sn3 Cl1 2.488(7) . ?
Sn4 O4 2.000(16) . ?
Sn4 C23 2.05(3) . ?
Sn4 C22 2.11(3) . ?
Sn4 O5 2.304(16) . ?
Sn4 Cl2 2.493(8) . ?
Se1 C29 1.83(3) . ?
Se1 C30 1.86(3) . ?
Se2 C3 1.82(3) . ?
Se2 C4 1.88(2) . ?
N1 C4 1.30(3) . ?
N1 C2 1.34(3) . ?
N2 C30 1.33(3) . ?
N2 C28 1.35(3) . ?
O1 C1 1.20(2) . ?
O2 C1 1.33(2) . ?
O5 C27 1.39(3) . ?
O6 C27 1.17(3) . ?
C1 C2 1.52(3) . ?
C2 C3 1.37(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.46(3) . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.45(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.53(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.41(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.40(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.59(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.43(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.53(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.84(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.490(19) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.500(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.45(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.48(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.48(3) . ?
C28 C29 1.34(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.40(3) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.533(19) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.51(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.49(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.478(18) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.57(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.35(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.55(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.59(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.42(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.35(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.48(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.39(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sn1 C41 109.3(9) . . ?
O4 Sn1 C40 108.8(8) . . ?
C41 Sn1 C40 140.0(10) . . ?
O4 Sn1 O3 74.0(6) . . ?
C41 Sn1 O3 103.1(7) . . ?
C40 Sn1 O3 98.7(7) . . ?
O4 Sn1 O5 69.6(6) . . ?
C41 Sn1 O5 88.1(9) . . ?
C40 Sn1 O5 93.8(7) . . ?
O3 Sn1 O5 143.6(6) . . ?
O3 Sn2 O4 74.9(5) . . ?
O3 Sn2 C15 110.1(10) . . ?
O4 Sn2 C15 98.9(11) . . ?
O3 Sn2 C14 110.3(9) . . ?
O4 Sn2 C14 101.7(8) . . ?
C15 Sn2 C14 138.1(12) . . ?
O3 Sn2 O2 69.0(5) . . ?
O4 Sn2 O2 143.9(5) . . ?
C15 Sn2 O2 94.3(10) . . ?
C14 Sn2 O2 90.1(8) . . ?
O3 Sn3 C48 116.0(10) . . ?
O3 Sn3 C49 115.5(9) . . ?
C48 Sn3 C49 127.7(12) . . ?
O3 Sn3 O2 71.5(5) . . ?
C48 Sn3 O2 93.6(10) . . ?
C49 Sn3 O2 93.9(9) . . ?
O3 Sn3 Cl1 84.1(4) . . ?
C48 Sn3 Cl1 96.7(9) . . ?
C49 Sn3 Cl1 97.0(8) . . ?
O2 Sn3 Cl1 155.6(4) . . ?
O4 Sn4 C23 114.8(11) . . ?
O4 Sn4 C22 115.5(11) . . ?
C23 Sn4 C22 127.9(14) . . ?
O4 Sn4 O5 71.5(6) . . ?
C23 Sn4 O5 93.3(9) . . ?
C22 Sn4 O5 90.5(11) . . ?
O4 Sn4 Cl2 84.1(5) . . ?
C23 Sn4 Cl2 96.8(8) . . ?
C22 Sn4 Cl2 100.7(10) . . ?
O5 Sn4 Cl2 155.6(5) . . ?
C29 Se1 C30 85.3(12) . . ?
C3 Se2 C4 85.2(12) . . ?
C4 N1 C2 111(2) . . ?
C30 N2 C28 113(2) . . ?
C1 O2 Sn3 117.9(12) . . ?
C1 O2 Sn2 143.9(13) . . ?
Sn3 O2 Sn2 98.2(5) . . ?
Sn3 O3 Sn2 121.2(6) . . ?
Sn3 O3 Sn1 133.5(7) . . ?
Sn2 O3 Sn1 105.3(6) . . ?
Sn4 O4 Sn1 119.8(7) . . ?
Sn4 O4 Sn2 134.3(8) . . ?
Sn1 O4 Sn2 105.8(7) . . ?
C27 O5 Sn4 118.1(14) . . ?
C27 O5 Sn1 142.8(15) . . ?
Sn4 O5 Sn1 99.0(6) . . ?
O1 C1 O2 122.4(19) . . ?
O1 C1 C2 124(2) . . ?
O2 C1 C2 113.4(17) . . ?
N1 C2 C3 120(3) . . ?
N1 C2 C1 122.8(19) . . ?
C3 C2 C1 117(2) . . ?
C2 C3 Se2 109(2) . . ?
C2 C3 H3 125.6 . . ?
Se2 C3 H3 125.6 . . ?
N1 C4 C5 124(2) . . ?
N1 C4 Se2 114.5(19) . . ?
C5 C4 Se2 121.5(17) . . ?
C6 C5 C10 120.0 . . ?
C6 C5 C4 121.5(15) . . ?
C10 C5 C4 118.5(15) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C12 C13 109(4) . . ?
C11 C12 H12A 109.9 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C12 116(3) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 Sn2 119(2) . . ?
C13 C14 H14A 107.6 . . ?
Sn2 C14 H14A 107.6 . . ?
C13 C14 H14B 107.6 . . ?
Sn2 C14 H14B 107.6 . . ?
H14A C14 H14B 107.0 . . ?
C16 C15 Sn2 115(3) . . ?
C16 C15 H15A 108.5 . . ?
Sn2 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
Sn2 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 111(3) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 105(3) . . ?
C18 C17 H17A 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 C21 97(4) . . ?
C19 C20 H20A 112.4 . . ?
C21 C20 H20A 112.4 . . ?
C19 C20 H20B 112.4 . . ?
C21 C20 H20B 112.3 . . ?
H20A C20 H20B 110.0 . . ?
C22 C21 C20 99(3) . . ?
C22 C21 H21A 112.2 . . ?
C20 C21 H21A 112.2 . . ?
C22 C21 H21B 111.9 . . ?
C20 C21 H21B 111.9 . . ?
H21A C21 H21B 109.7 . . ?
C21 C22 Sn4 116(3) . . ?
C21 C22 H22A 108.0 . . ?
Sn4 C22 H22A 108.2 . . ?
C21 C22 H22B 108.4 . . ?
Sn4 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 Sn4 122(3) . . ?
C24 C23 H23A 106.8 . . ?
Sn4 C23 H23A 106.8 . . ?
C24 C23 H23B 106.8 . . ?
Sn4 C23 H23B 106.8 . . ?
H23A C23 H23B 106.7 . . ?
C25 C24 C23 120(4) . . ?
C25 C24 H24A 107.4 . . ?
C23 C24 H24A 107.4 . . ?
C25 C24 H24B 107.4 . . ?
C23 C24 H24B 107.4 . . ?
H24A C24 H24B 106.9 . . ?
C24 C25 C26 105(4) . . ?
C24 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 O5 121(2) . . ?
O6 C27 C28 127(2) . . ?
O5 C27 C28 112(2) . . ?
C29 C28 N2 118(3) . . ?
C29 C28 C27 118(2) . . ?
N2 C28 C27 124(2) . . ?
C28 C29 Se1 111(2) . . ?
C28 C29 H29 124.5 . . ?
Se1 C29 H29 124.5 . . ?
N2 C30 C31 126(2) . . ?
N2 C30 Se1 112.7(19) . . ?
C31 C30 Se1 120.8(19) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C30 122.9(17) . . ?
C36 C31 C30 117.1(17) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 109(3) . . ?
C39 C38 H38A 110.0 . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C38 111(3) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 Sn1 116.5(18) . . ?
C39 C40 H40A 108.2 . . ?
Sn1 C40 H40A 108.2 . . ?
C39 C40 H40B 108.2 . . ?
Sn1 C40 H40B 108.2 . . ?
H40A C40 H40B 107.3 . . ?
C42 C41 Sn1 121.2(19) . . ?
C42 C41 H41A 107.0 . . ?
Sn1 C41 H41A 107.0 . . ?
C42 C41 H41B 107.0 . . ?
Sn1 C41 H41B 107.0 . . ?
H41A C41 H41B 106.8 . . ?
C41 C42 C43 118(3) . . ?
C41 C42 H42A 107.7 . . ?
C43 C42 H42A 107.7 . . ?
C41 C42 H42B 107.7 . . ?
C43 C42 H42B 107.8 . . ?
H42A C42 H42B 107.1 . . ?
C44 C43 C42 113(4) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 C46 C47 100(4) . . ?
C45 C46 H46A 111.8 . . ?
C47 C46 H46A 111.8 . . ?
C45 C46 H46B 111.7 . . ?
C47 C46 H46B 111.8 . . ?
H46A C46 H46B 109.5 . . ?
C48 C47 C46 116(3) . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 Sn3 117(3) . . ?
C47 C48 H48A 108.0 . . ?
Sn3 C48 H48A 108.0 . . ?
C47 C48 H48B 108.0 . . ?
Sn3 C48 H48B 108.0 . . ?
H48A C48 H48B 107.3 . . ?
C50 C49 Sn3 120(2) . . ?
C50 C49 H49A 107.3 . . ?
Sn3 C49 H49A 107.3 . . ?
C50 C49 H49B 107.3 . . ?
Sn3 C49 H49B 107.3 . . ?
H49A C49 H49B 106.9 . . ?
C49 C50 C51 119(3) . . ?
C49 C50 H50A 107.5 . . ?
C51 C50 H50A 107.5 . . ?
C49 C50 H50B 107.5 . . ?
C51 C50 H50B 107.5 . . ?
H50A C50 H50B 107.0 . . ?
C52 C51 C50 117(4) . . ?
C52 C51 H51A 108.0 . . ?
C50 C51 H51A 108.0 . . ?
C52 C51 H51B 108.0 . . ?
C50 C51 H51B 108.0 . . ?
H51A C51 H51B 107.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.167
####################################################################### 
# 
# 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_111127d
_database_code_depnum_ccdc_archive 'CCDC 1048073'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H36 Cl2 N2 O6 Se2 Sn4, C25.8 H29.41 Cl2 N2 O6 Se2 Sn4'
_chemical_formula_sum            'C53.80 H65.40 Cl4 N4 O12 Se4 Sn8'
_chemical_formula_weight         2367.26
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9295(5)
_cell_length_b                   14.0488(6)
_cell_length_c                   14.6562(7)
_cell_angle_alpha                107.5950(10)
_cell_angle_beta                 92.3480(10)
_cell_angle_gamma                112.045(2)
_cell_volume                     1957.69(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.421
_shelx_estimated_absorpt_T_min   0.270
_exptl_absorpt_coefficient_mu    4.554
_exptl_absorpt_correction_T_max  0.351
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.646
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5510
_reflns_number_total             7161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     1551
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+4.7332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15'-C16'
 1.5 with sigma of 0.01
 C18'-C19'
 1.48 with sigma of 0.01
 C15'-O4' = C15'-O5'
 1.23 with sigma of 0.02
 Se2'-C17' = Se2'-C18'
 1.9 with sigma of 0.01
 C16'-C17' = C16'-N2' = N2'-C18'
 1.39 with sigma of 0.01
 C19'-C21' = C21'-C23' = C23'-C19' = C20'-C22' = C22'-C24' = C24'-C20'
 2.38 with sigma of 0.02
 C19'-C20' = C20'-C21' = C21'-C22' = C22'-C23' = C23'-C24' = C24'-C19'
 1.39 with sigma of 0.01
 C15-C16
 1.5 with sigma of 0.01
 C18-C19
 1.48 with sigma of 0.01
 C15-O4 = C15-O5
 1.23 with sigma of 0.02
 Se2-C17 = Se2-C18
 1.9 with sigma of 0.01
 C16-C17 = C16-N2 = N2-C18
 1.39 with sigma of 0.01
 C19-C21 = C21-C23 = C23-C19 = C20-C22 = C22-C24 = C24-C20
 2.38 with sigma of 0.02
 C19-C20 = C20-C21 = C21-C22 = C22-C23 = C23-C24 = C24-C19
 1.39 with sigma of 0.01
3. Restrained planarity
 Se2, C15, C16, C17, C18, C19
 with sigma of 0.03
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C15' \\sim C16' \\sim C17' \\sim C18' \\sim
C19' \\sim C20' \\sim C21' \\sim C22' \\sim C23' \\sim C24' \\sim O1 \\sim O2
\\sim O3 \\sim O4 \\sim O5 \\sim O4' \\sim O5' \\sim O6 \\sim N1 \\sim N2 \\sim
N2': within 3.8A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Se2) = Uanis(Se2')
5. Others
 Sof(Se2')=Sof(Cl2')=Sof(N2')=Sof(O4')=Sof(O5')=Sof(C15')=Sof(C16')=Sof(C17')=
 Sof(H17')=Sof(C18')=Sof(C19')=Sof(C20')=Sof(H20')=Sof(C21')=Sof(H21')=
 Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=Sof(C24')=Sof(H24')=1-FVAR(1)
 Sof(Se2)=Sof(Cl2)=Sof(N2)=Sof(O4)=Sof(O5)=Sof(C15)=Sof(C16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C17'(H17'), C20'(H20'), C21'(H21'),
 C22'(H22'), C23'(H23'), C24'(H24')
6.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.11645(5) 0.12559(4) 0.02996(4) 0.04600(16) Uani 1 1 d . . . . .
Sn2 Sn 0.25263(5) -0.07265(5) -0.03130(4) 0.05291(18) Uani 1 1 d . . . . .
Sn3 Sn 0.32111(5) 0.57217(5) 0.49471(4) 0.05329(18) Uani 1 1 d . . . . .
Sn4 Sn 0.00249(5) 0.39817(4) 0.53273(4) 0.04672(16) Uani 1 1 d . . . . .
Se1 Se 0.64523(10) 0.51277(8) 0.14834(8) 0.0691(3) Uani 1 1 d . . . . .
Se2 Se 0.20534(16) 0.09891(13) 0.64328(12) 0.0757(4) Uani 0.7252(18) 1 d D . P
A 1
Se2' Se -0.2030(5) -0.0097(4) 0.6347(3) 0.0757(4) Uani 0.2748(18) 1 d D . P A 2
Cl1 Cl 0.0925(3) -0.2678(2) -0.0902(3) 0.0958(10) Uani 1 1 d . . . . .
Cl2 Cl 0.3327(4) 0.7301(3) 0.4559(3) 0.0852(12) Uani 0.7252(18) 1 d . . P A 1
Cl2' Cl 0.3220(10) 0.4256(9) 0.5307(9) 0.082(3) Uani 0.2748(18) 1 d . . P A 2
N1 N 0.4026(6) 0.3459(5) 0.0818(5) 0.0495(15) Uani 1 1 d . U . . .
N2 N 0.1059(8) 0.2298(7) 0.5925(7) 0.0532(19) Uani 0.7252(18) 1 d D U P A 1
N2' N -0.105(2) 0.1787(18) 0.5911(18) 0.054(3) Uani 0.2748(18) 1 d D U P A 2
O1 O 0.3240(5) 0.1196(4) 0.0196(4) 0.0565(14) Uani 1 1 d . U . . .
O2 O 0.5342(6) 0.1391(5) 0.0432(5) 0.0728(18) Uani 1 1 d . U . . .
O3 O 0.0905(5) -0.0342(4) -0.0186(4) 0.0536(14) Uani 1 1 d . U . . .
O4 O 0.2273(8) 0.4127(6) 0.5421(6) 0.0533(18) Uani 0.7252(18) 1 d D U P A 1
O5 O 0.4106(8) 0.3865(8) 0.5326(7) 0.074(2) Uani 0.7252(18) 1 d D U P A 1
O4' O -0.231(2) 0.2939(15) 0.5421(15) 0.052(4) Uani 0.2748(18) 1 d D U P A 2
O5' O -0.428(2) 0.1903(19) 0.5628(18) 0.074(6) Uani 0.2748(18) 1 d D U P A 2
O6 O 0.1244(5) 0.5324(4) 0.5014(4) 0.0497(13) Uani 1 1 d . U . . .
C1 C 0.4527(8) 0.1795(7) 0.0471(6) 0.0518(19) Uani 1 1 d . U . . .
C2 C 0.4966(7) 0.3022(7) 0.0825(6) 0.0476(18) Uani 1 1 d . U . . .
C3 C 0.6255(9) 0.3707(7) 0.1125(6) 0.059(2) Uani 1 1 d . U . . .
H3 H 0.6959 0.3491 0.1148 0.070 Uiso 1 1 calc R . . . .
C4 C 0.4564(9) 0.4523(7) 0.1116(6) 0.0523(18) Uani 1 1 d . U . . .
C5 C 0.3816(9) 0.5211(7) 0.1190(6) 0.0551(19) Uani 1 1 d . U . . .
C6 C 0.4459(11) 0.6308(8) 0.1438(7) 0.071(2) Uani 1 1 d . U . . .
H6 H 0.5391 0.6636 0.1549 0.085 Uiso 1 1 calc R . . . .
C7 C 0.3727(13) 0.6948(10) 0.1527(9) 0.090(3) Uani 1 1 d . U . . .
H7 H 0.4179 0.7704 0.1724 0.108 Uiso 1 1 calc R . . . .
C8 C 0.2387(12) 0.6495(9) 0.1333(8) 0.084(3) Uani 1 1 d . U . . .
H8 H 0.1918 0.6934 0.1379 0.101 Uiso 1 1 calc R . . . .
C9 C 0.1716(11) 0.5403(8) 0.1072(7) 0.075(2) Uani 1 1 d . U . . .
H9 H 0.0784 0.5084 0.0937 0.090 Uiso 1 1 calc R . . . .
C10 C 0.2447(10) 0.4753(8) 0.1007(7) 0.068(2) Uani 1 1 d . U . . .
H10 H 0.1990 0.4000 0.0836 0.082 Uiso 1 1 calc R . . . .
C11 C 0.1187(10) 0.1782(8) -0.0897(7) 0.071(3) Uani 1 1 d . U . . .
H11A H 0.2082 0.2274 -0.0889 0.106 Uiso 1 1 calc GR . . . .
H11B H 0.0598 0.2150 -0.0863 0.106 Uiso 1 1 calc GR . . . .
H11C H 0.0891 0.1161 -0.1487 0.106 Uiso 1 1 calc GR . . . .
C12 C 0.1655(9) 0.1913(8) 0.1811(6) 0.066(2) Uani 1 1 d . U . . .
H12A H 0.1555 0.1339 0.2068 0.099 Uiso 1 1 calc GR . . . .
H12B H 0.1069 0.2255 0.2063 0.099 Uiso 1 1 calc GR . . . .
H12C H 0.2566 0.2445 0.2000 0.099 Uiso 1 1 calc GR . . . .
C13 C 0.3002(10) -0.0675(9) -0.1668(7) 0.078(3) Uani 1 1 d . U . . .
H13A H 0.3350 -0.1213 -0.1940 0.118 Uiso 1 1 calc GR . . . .
H13B H 0.3665 0.0038 -0.1591 0.118 Uiso 1 1 calc GR . . . .
H13C H 0.2211 -0.0825 -0.2094 0.118 Uiso 1 1 calc GR . . . .
C14 C 0.3110(10) -0.0620(9) 0.1103(7) 0.074(3) Uani 1 1 d . U . . .
H14A H 0.2334 -0.0984 0.1349 0.110 Uiso 1 1 calc GR . . . .
H14B H 0.3540 0.0134 0.1510 0.110 Uiso 1 1 calc GR . . . .
H14C H 0.3723 -0.0963 0.1100 0.110 Uiso 1 1 calc GR . . . .
C15 C 0.3017(10) 0.3640(8) 0.5535(7) 0.053(2) Uani 0.7252(18) 1 d D U P A 1
C16 C 0.2398(9) 0.2665(7) 0.5847(5) 0.054(2) Uani 0.7252(18) 1 d D U P A 1
C17 C 0.3168(10) 0.2165(8) 0.6081(8) 0.055(3) Uani 0.7252(18) 1 d D U P A 1
H17 H 0.4079 0.2372 0.6068 0.066 Uiso 0.7252(18) 1 calc R . P A 1
C18 C 0.0658(8) 0.1420(8) 0.6219(10) 0.051(2) Uani 0.7252(18) 1 d D U P A 1
C19 C -0.0741(9) 0.0808(9) 0.6280(12) 0.059(3) Uani 0.7252(18) 1 d D U P A 1
C20 C -0.1657(10) 0.1255(9) 0.6248(10) 0.068(3) Uani 0.7252(18) 1 d D U P A 1
H20 H -0.1392 0.1946 0.6199 0.081 Uiso 0.7252(18) 1 calc R . P A 1
C21 C -0.2977(10) 0.0666(8) 0.6290(10) 0.066(3) Uani 0.7252(18) 1 d D U P A 1
H21 H -0.3590 0.0983 0.6313 0.080 Uiso 0.7252(18) 1 calc R . P A 1
C22 C -0.3393(11) -0.0382(9) 0.6297(10) 0.071(3) Uani 0.7252(18) 1 d D U P A 1
H22 H -0.4299 -0.0787 0.6268 0.085 Uiso 0.7252(18) 1 calc R . P A 1
C23 C -0.2485(10) -0.0847(9) 0.6347(10) 0.073(3) Uani 0.7252(18) 1 d D U P A 1
H23 H -0.2750 -0.1541 0.6391 0.087 Uiso 0.7252(18) 1 calc R . P A 1
C24 C -0.1176(11) -0.0231(8) 0.6328(9) 0.061(2) Uani 0.7252(18) 1 d D U P A 1
H24 H -0.0550 -0.0529 0.6349 0.073 Uiso 0.7252(18) 1 calc R . P A 1
C25 C 0.4325(13) 0.6673(13) 0.6365(8) 0.076(4) Uani 0.7252(18) 1 d . U P A 1
H25A H 0.5263 0.6870 0.6348 0.115 Uiso 0.7252(18) 1 calc GR . P A 1
H25B H 0.4055 0.6256 0.6789 0.115 Uiso 0.7252(18) 1 calc GR . P A 1
H25C H 0.4162 0.7323 0.6600 0.115 Uiso 0.7252(18) 1 calc GR . P A 1
C26 C 0.3204(13) 0.4832(13) 0.3541(9) 0.081(4) Uani 0.7252(18) 1 d . U P A 1
H26A H 0.2311 0.4296 0.3249 0.121 Uiso 0.7252(18) 1 calc GR . P A 1
H26B H 0.3796 0.4472 0.3545 0.121 Uiso 0.7252(18) 1 calc GR . P A 1
H26C H 0.3501 0.5314 0.3175 0.121 Uiso 0.7252(18) 1 calc GR . P A 1
C27 C 0.0293(11) 0.4485(8) 0.6834(7) 0.044(2) Uani 0.7252(18) 1 d . U P A 1
H27A H 0.1150 0.5088 0.7103 0.067 Uiso 0.7252(18) 1 calc GR . P A 1
H27B H 0.0256 0.3891 0.7042 0.067 Uiso 0.7252(18) 1 calc GR . P A 1
H27C H -0.0403 0.4711 0.7054 0.067 Uiso 0.7252(18) 1 calc GR . P A 1
C28 C -0.0431(12) 0.2627(8) 0.4088(7) 0.049(3) Uani 0.7252(18) 1 d . U P A 1
H28A H -0.0665 0.2787 0.3529 0.073 Uiso 0.7252(18) 1 calc GR . P A 1
H28B H -0.1174 0.2019 0.4143 0.073 Uiso 0.7252(18) 1 calc GR . P A 1
H28C H 0.0333 0.2448 0.4017 0.073 Uiso 0.7252(18) 1 calc GR . P A 1
C15' C -0.306(2) 0.2156(19) 0.566(2) 0.048(4) Uani 0.2748(18) 1 d D U P A 2
C16' C -0.242(2) 0.1450(19) 0.587(2) 0.058(4) Uani 0.2748(18) 1 d D U P A 2
C17' C -0.322(2) 0.046(2) 0.596(3) 0.059(4) Uani 0.2748(18) 1 d D U P A 2
H17' H -0.4151 0.0137 0.5859 0.071 Uiso 0.2748(18) 1 calc R . P A 2
C18' C -0.0609(15) 0.109(2) 0.618(3) 0.056(4) Uani 0.2748(18) 1 d D U P A 2
C19' C 0.0776(17) 0.116(2) 0.627(3) 0.059(4) Uani 0.2748(18) 1 d D U P A 2
C20' C 0.176(2) 0.2140(18) 0.629(2) 0.059(4) Uani 0.2748(18) 1 d D U P A 2
H20' H 0.1543 0.2697 0.6221 0.070 Uiso 0.2748(18) 1 calc R . P A 2
C21' C 0.308(2) 0.2272(17) 0.640(3) 0.059(4) Uani 0.2748(18) 1 d D U P A 2
H21' H 0.3766 0.2946 0.6480 0.070 Uiso 0.2748(18) 1 calc R . P A 2
C22' C 0.3394(19) 0.1406(19) 0.641(2) 0.060(4) Uani 0.2748(18) 1 d D U P A 2
H22' H 0.4273 0.1473 0.6405 0.072 Uiso 0.2748(18) 1 calc R . P A 2
C23' C 0.241(2) 0.0441(17) 0.642(2) 0.054(4) Uani 0.2748(18) 1 d D U P A 2
H23' H 0.2632 -0.0123 0.6465 0.065 Uiso 0.2748(18) 1 calc R . P A 2
C24' C 0.109(2) 0.0325(18) 0.636(2) 0.059(4) Uani 0.2748(18) 1 d D U P A 2
H24' H 0.0414 -0.0311 0.6379 0.070 Uiso 0.2748(18) 1 calc R . P 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 O1 2.311(5) . ?
Sn1 O3 2.041(5) . ?
Sn1 O3 2.110(5) 2 ?
Sn1 C11 2.097(9) . ?
Sn1 C12 2.084(8) . ?
Sn2 Cl1 2.483(3) . ?
Sn2 O1 2.369(5) . ?
Sn2 O3 2.038(5) . ?
Sn2 C13 2.088(10) . ?
Sn2 C14 2.090(9) . ?
Sn3 Cl2 2.413(4) . ?
Sn3 Cl2' 2.278(9) . ?
Sn3 O4 2.415(8) . ?
Sn3 O6 2.023(5) . ?
Sn3 C25 2.116(11) . ?
Sn3 C26 2.060(11) . ?
Sn4 Sn4 3.2987(11) 2_566 ?
Sn4 O4 2.382(8) . ?
Sn4 O4' 2.45(2) . ?
Sn4 O6 2.056(5) . ?
Sn4 O6 2.093(5) 2_566 ?
Sn4 C27 2.076(9) . ?
Sn4 C28 2.072(9) . ?
Se1 C3 1.827(9) . ?
Se1 C4 1.894(9) . ?
Se2 C17 1.880(8) . ?
Se2 C18 1.887(7) . ?
Se2' C17' 1.895(10) . ?
Se2' C18' 1.893(10) . ?
N1 C2 1.380(9) . ?
N1 C4 1.303(10) . ?
N2 C16 1.379(8) . ?
N2 C18 1.352(8) . ?
N2' C16' 1.385(10) . ?
N2' C18' 1.383(10) . ?
O1 C1 1.307(9) . ?
O2 C1 1.218(9) . ?
O3 Sn1 2.110(5) 2 ?
O4 C15 1.277(11) . ?
O5 C15 1.190(11) . ?
O4' C15' 1.256(18) . ?
O5' C15' 1.243(17) . ?
O6 Sn4 2.093(5) 2_566 ?
C1 C2 1.513(11) . ?
C2 C3 1.334(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.466(11) . ?
C5 C6 1.353(12) . ?
C5 C10 1.366(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.337(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.347(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(12) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.500(9) . ?
C16 C17 1.373(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.468(8) . ?
C19 C20 1.372(8) . ?
C19 C24 1.380(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(9) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C15' C16' 1.504(10) . ?
C16' C17' 1.388(10) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.476(10) . ?
C19' C20' 1.381(9) . ?
C19' C24' 1.384(9) . ?
C20' H20' 0.9300 . ?
C20' C21' 1.380(10) . ?
C21' H21' 0.9300 . ?
C21' C22' 1.382(9) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.384(9) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.390(9) . ?
C24' H24' 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
O3 Sn1 O1 145.9(2) 2 . ?
O3 Sn1 O1 71.47(19) . . ?
O3 Sn1 O3 74.6(2) . 2 ?
O3 Sn1 C11 108.7(3) . . ?
O3 Sn1 C12 110.7(3) . . ?
C11 Sn1 O1 92.6(3) . . ?
C11 Sn1 O3 101.5(3) . 2 ?
C12 Sn1 O1 90.9(3) . . ?
C12 Sn1 O3 97.9(3) . 2 ?
C12 Sn1 C11 139.4(4) . . ?
O1 Sn2 Cl1 157.43(14) . . ?
O3 Sn2 Cl1 87.31(16) . . ?
O3 Sn2 O1 70.29(19) . . ?
O3 Sn2 C13 105.5(3) . . ?
O3 Sn2 C14 102.1(3) . . ?
C13 Sn2 Cl1 96.2(3) . . ?
C13 Sn2 O1 87.4(3) . . ?
C13 Sn2 C14 149.8(4) . . ?
C14 Sn2 Cl1 97.0(3) . . ?
C14 Sn2 O1 90.6(3) . . ?
Cl2 Sn3 O4 158.4(2) . . ?
O6 Sn3 Cl2 89.58(17) . . ?
O6 Sn3 Cl2' 93.5(3) . . ?
O6 Sn3 O4 69.0(2) . . ?
O6 Sn3 C25 108.2(4) . . ?
O6 Sn3 C26 103.7(4) . . ?
C25 Sn3 Cl2 93.2(5) . . ?
C25 Sn3 O4 90.9(5) . . ?
C26 Sn3 Cl2 94.1(5) . . ?
C26 Sn3 O4 93.8(5) . . ?
C26 Sn3 C25 147.2(5) . . ?
O4 Sn4 Sn4 106.88(18) . 2_566 ?
O4' Sn4 Sn4 105.2(4) . 2_566 ?
O6 Sn4 Sn4 37.74(13) . 2_566 ?
O6 Sn4 Sn4 36.95(14) 2_566 2_566 ?
O6 Sn4 O4 69.2(2) . . ?
O6 Sn4 O4 143.8(2) 2_566 . ?
O6 Sn4 O4' 68.2(4) 2_566 . ?
O6 Sn4 O4' 142.9(4) . . ?
O6 Sn4 O6 74.7(2) . 2_566 ?
O6 Sn4 C27 105.3(3) . . ?
O6 Sn4 C28 107.1(3) . . ?
C27 Sn4 Sn4 107.8(3) . 2_566 ?
C27 Sn4 O4 88.8(4) . . ?
C27 Sn4 O6 103.0(3) . 2_566 ?
C28 Sn4 Sn4 108.6(3) . 2_566 ?
C28 Sn4 O4 86.4(4) . . ?
C28 Sn4 O6 102.4(3) . 2_566 ?
C28 Sn4 C27 143.0(4) . . ?
C3 Se1 C4 85.1(4) . . ?
C17 Se2 C18 86.6(4) . . ?
C18' Se2' C17' 87.6(9) . . ?
C4 N1 C2 112.6(7) . . ?
C18 N2 C16 112.2(8) . . ?
C18' N2' C16' 110.7(18) . . ?
Sn1 O1 Sn2 98.1(2) . . ?
C1 O1 Sn1 142.8(5) . . ?
C1 O1 Sn2 117.4(5) . . ?
Sn1 O3 Sn1 105.4(2) . 2 ?
Sn2 O3 Sn1 120.1(2) . . ?
Sn2 O3 Sn1 134.1(3) . 2 ?
Sn4 O4 Sn3 97.5(3) . . ?
C15 O4 Sn3 118.6(7) . . ?
C15 O4 Sn4 143.5(7) . . ?
C15' O4' Sn4 143.8(16) . . ?
Sn3 O6 Sn4 130.2(3) . 2_566 ?
Sn3 O6 Sn4 124.3(2) . . ?
Sn4 O6 Sn4 105.3(2) . 2_566 ?
O1 C1 C2 116.9(7) . . ?
O2 C1 O1 121.9(8) . . ?
O2 C1 C2 121.2(7) . . ?
N1 C2 C1 120.0(7) . . ?
C3 C2 N1 118.3(8) . . ?
C3 C2 C1 121.6(7) . . ?
Se1 C3 H3 124.6 . . ?
C2 C3 Se1 110.9(7) . . ?
C2 C3 H3 124.6 . . ?
N1 C4 Se1 113.1(6) . . ?
N1 C4 C5 124.9(8) . . ?
C5 C4 Se1 122.0(6) . . ?
C6 C5 C4 121.1(9) . . ?
C6 C5 C10 118.4(9) . . ?
C10 C5 C4 120.5(8) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(10) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(11) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(11) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(10) . . ?
C10 C9 H9 120.5 . . ?
C5 C10 C9 121.1(10) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
Sn1 C11 H11A 109.5 . . ?
Sn1 C11 H11B 109.5 . . ?
Sn1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Sn1 C12 H12A 109.5 . . ?
Sn1 C12 H12B 109.5 . . ?
Sn1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Sn2 C13 H13A 109.5 . . ?
Sn2 C13 H13B 109.5 . . ?
Sn2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Sn2 C14 H14A 109.5 . . ?
Sn2 C14 H14B 109.5 . . ?
Sn2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C16 116.6(9) . . ?
O5 C15 O4 123.2(11) . . ?
O5 C15 C16 119.8(10) . . ?
N2 C16 C15 119.4(8) . . ?
C17 C16 N2 120.4(9) . . ?
C17 C16 C15 120.2(8) . . ?
Se2 C17 H17 126.1 . . ?
C16 C17 Se2 107.9(7) . . ?
C16 C17 H17 126.1 . . ?
N2 C18 Se2 112.9(6) . . ?
N2 C18 C19 123.5(8) . . ?
C19 C18 Se2 123.4(6) . . ?
C20 C19 C18 119.6(8) . . ?
C20 C19 C24 118.8(8) . . ?
C24 C19 C18 121.6(9) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(9) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(9) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(9) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 121.7 . . ?
C24 C23 C22 116.6(9) . . ?
C24 C23 H23 121.7 . . ?
C19 C24 H24 118.3 . . ?
C23 C24 C19 123.3(9) . . ?
C23 C24 H24 118.3 . . ?
Sn3 C25 H25A 109.5 . . ?
Sn3 C25 H25B 109.5 . . ?
Sn3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Sn3 C26 H26A 109.5 . . ?
Sn3 C26 H26B 109.5 . . ?
Sn3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Sn4 C27 H27A 109.5 . . ?
Sn4 C27 H27B 109.5 . . ?
Sn4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Sn4 C28 H28A 109.5 . . ?
Sn4 C28 H28B 109.5 . . ?
Sn4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4' C15' C16' 115.7(19) . . ?
O5' C15' O4' 123(2) . . ?
O5' C15' C16' 121(2) . . ?
N2' C16' C15' 118.2(18) . . ?
N2' C16' C17' 122.2(19) . . ?
C17' C16' C15' 119.5(16) . . ?
Se2' C17' H17' 126.9 . . ?
C16' C17' Se2' 106.1(14) . . ?
C16' C17' H17' 126.9 . . ?
N2' C18' Se2' 112.6(13) . . ?
N2' C18' C19' 126.2(15) . . ?
C19' C18' Se2' 121.0(14) . . ?
C20' C19' C18' 116.2(16) . . ?
C20' C19' C24' 121.4(11) . . ?
C24' C19' C18' 122.4(17) . . ?
C19' C20' H20' 120.6 . . ?
C21' C20' C19' 118.7(12) . . ?
C21' C20' H20' 120.6 . . ?
C20' C21' H21' 119.9 . . ?
C20' C21' C22' 120.2(12) . . ?
C22' C21' H21' 119.9 . . ?
C21' C22' H22' 119.7 . . ?
C21' C22' C23' 120.7(12) . . ?
C23' C22' H22' 119.7 . . ?
C22' C23' H23' 120.5 . . ?
C22' C23' C24' 119.0(12) . . ?
C24' C23' H23' 120.5 . . ?
C19' C24' C23' 119.5(12) . . ?
C19' C24' H24' 120.3 . . ?
C23' C24' H24' 120.3 . . ?

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
Sn1 O1 C1 O2 163.7(7) . . . . ?
Sn1 O1 C1 C2 -17.3(13) . . . . ?
Sn2 O1 C1 O2 2.9(11) . . . . ?
Sn2 O1 C1 C2 -178.0(5) . . . . ?
Sn3 O4 C15 O5 -7.7(14) . . . . ?
Sn3 O4 C15 C16 178.9(3) . . . . ?
Sn4 O4 C15 O5 162.5(9) . . . . ?
Sn4 O4 C15 C16 -10.9(14) . . . . ?
Sn4 O4' C15' O5' 176(2) . . . . ?
Sn4 O4' C15' C16' -10(5) . . . . ?
Se1 C4 C5 C6 6.4(12) . . . . ?
Se1 C4 C5 C10 -173.8(7) . . . . ?
Se2 C18 C19 C20 171.0(12) . . . . ?
Se2 C18 C19 C24 -12(2) . . . . ?
Se2' C18' C19' C20' -170(3) . . . . ?
Se2' C18' C19' C24' 7(6) . . . . ?
N1 C2 C3 Se1 0.8(10) . . . . ?
N1 C4 C5 C6 -175.0(9) . . . . ?
N1 C4 C5 C10 4.8(13) . . . . ?
N2 C16 C17 Se2 2.0(11) . . . . ?
N2 C18 C19 C20 -15(2) . . . . ?
N2 C18 C19 C24 162.5(14) . . . . ?
N2' C16' C17' Se2' 9(4) . . . . ?
N2' C18' C19' C20' 15(7) . . . . ?
N2' C18' C19' C24' -167(4) . . . . ?
O1 C1 C2 N1 -2.1(12) . . . . ?
O1 C1 C2 C3 179.8(8) . . . . ?
O2 C1 C2 N1 176.9(8) . . . . ?
O2 C1 C2 C3 -1.2(13) . . . . ?
O4 C15 C16 N2 4.8(7) . . . . ?
O4 C15 C16 C17 -173.3(10) . . . . ?
O5 C15 C16 N2 -168.9(11) . . . . ?
O5 C15 C16 C17 13.1(10) . . . . ?
O4' C15' C16' N2' 8(4) . . . . ?
O4' C15' C16' C17' -168(3) . . . . ?
O5' C15' C16' N2' -179(3) . . . . ?
O5' C15' C16' C17' 5(5) . . . . ?
C1 C2 C3 Se1 178.9(6) . . . . ?
C2 N1 C4 Se1 -1.0(9) . . . . ?
C2 N1 C4 C5 -179.7(7) . . . . ?
C3 Se1 C4 N1 1.2(6) . . . . ?
C3 Se1 C4 C5 179.9(7) . . . . ?
C4 Se1 C3 C2 -1.0(7) . . . . ?
C4 N1 C2 C1 -178.0(7) . . . . ?
C4 N1 C2 C3 0.2(11) . . . . ?
C4 C5 C6 C7 -178.5(9) . . . . ?
C4 C5 C10 C9 -179.8(8) . . . . ?
C5 C6 C7 C8 -2.7(17) . . . . ?
C6 C5 C10 C9 0.0(14) . . . . ?
C6 C7 C8 C9 1.8(19) . . . . ?
C7 C8 C9 C10 0.0(17) . . . . ?
C8 C9 C10 C5 -0.9(16) . . . . ?
C10 C5 C6 C7 1.8(15) . . . . ?
C15 C16 C17 Se2 -180.0(3) . . . . ?
C16 N2 C18 Se2 0.3(13) . . . . ?
C16 N2 C18 C19 -174.5(12) . . . . ?
C17 Se2 C18 N2 0.6(10) . . . . ?
C17 Se2 C18 C19 175.5(12) . . . . ?
C18 Se2 C17 C16 -1.3(7) . . . . ?
C18 N2 C16 C15 -179.7(8) . . . . ?
C18 N2 C16 C17 -1.6(14) . . . . ?
C18 C19 C20 C21 178.9(13) . . . . ?
C18 C19 C24 C23 -177.3(13) . . . . ?
C19 C20 C21 C22 -4(2) . . . . ?
C20 C19 C24 C23 0(2) . . . . ?
C20 C21 C22 C23 6(2) . . . . ?
C21 C22 C23 C24 -4(2) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C24 C19 C20 C21 2(2) . . . . ?
C15' C16' C17' Se2' -175(2) . . . . ?
C16' N2' C18' Se2' 3(4) . . . . ?
C16' N2' C18' C19' 177(4) . . . . ?
C17' Se2' C18' N2' 2(3) . . . . ?
C17' Se2' C18' C19' -173(4) . . . . ?
C18' Se2' C17' C16' -6(3) . . . . ?
C18' N2' C16' C15' 176(3) . . . . ?
C18' N2' C16' C17' -8(5) . . . . ?
C18' C19' C20' C21' 177(4) . . . . ?
C18' C19' C24' C23' 179(4) . . . . ?
C19' C20' C21' C22' 6(5) . . . . ?
C20' C19' C24' C23' -3(6) . . . . ?
C20' C21' C22' C23' -8(5) . . . . ?
C21' C22' C23' C24' 4(5) . . . . ?
C22' C23' C24' C19' 1(5) . . . . ?
C24' C19' C20' C21' 0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
