#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:52:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179310 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320729.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4320729
loop_
_publ_author_name
'J. F. Britten'
'O. P. Clements'
'A. W. Cordes'
'R. C. Haddon'
'R. T. Oakley'
'J. F. Richardson'
_publ_contact_author
;
        Richard Oakley
        Department of Chemistry
        University of Waterloo
        Waterloo, Ontario
        N2L 3G1
        Canada
;
_publ_contact_author_email       oakley@sciborg.uwaterloo.ca
_publ_contact_author_fax         519-746-0435
_publ_contact_author_phone       519-888-4582
_publ_section_title
;
 Stacking Efficiency of Diselenadiazolyl π-Dimers. Consequences for
 Electronic Structure and Transport Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6820
_journal_page_last               6824
_journal_paper_doi               10.1021/ic010678v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C6 H2 N3 O Se2'
_chemical_formula_weight         290.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   7.1121(7)
_cell_length_b                   20.541(2)
_cell_length_c                   20.923(2)
_cell_measurement_temperature    298(2)
_cell_volume                     3012.2(5)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28358
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    9.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (George Sheldrick)'
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         12838
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.779
_refine_ls_shift/su_mean         0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+1.8306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                10705
_reflns_number_total             12838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010678v.cif
_cod_data_source_block           compound_CN25Se
_cod_database_code               4320729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Se1A Se 0.43704(11) 0.21378(4) 0.69405(4) 0.02855(18) Uani 1 1 d . . .
Se2A Se 0.50891(12) 0.27113(4) 0.79031(4) 0.03036(18) Uani 1 1 d . . .
N1A N 0.4270(9) 0.1397(3) 0.7360(3) 0.0295(15) Uani 1 1 d . . .
N2A N 0.5017(9) 0.1978(3) 0.8355(3) 0.0328(15) Uani 1 1 d . . .
N3A N 0.2777(13) -0.1283(4) 0.8101(4) 0.049(2) Uani 1 1 d . . .
O1A O 0.3839(8) 0.0305(2) 0.8055(3) 0.0285(12) Uani 1 1 d . . .
C1A C 0.4628(11) 0.1443(4) 0.7999(4) 0.0263(18) Uani 1 1 d . . .
C2A C 0.4576(10) 0.0851(4) 0.8382(4) 0.0250(16) Uani 1 1 d . . .
C3A C 0.5110(11) 0.0716(4) 0.9006(4) 0.0307(18) Uani 1 1 d . . .
H3AA H 0.5624 0.1009 0.9328 0.037 Uiso 1 1 calc R . .
C4A C 0.4752(12) 0.0043(4) 0.9095(4) 0.0333(18) Uani 1 1 d . . .
H4AA H 0.4997 -0.0195 0.9478 0.040 Uiso 1 1 calc R . .
C5A C 0.3990(10) -0.0168(4) 0.8506(4) 0.0278(17) Uani 1 1 d . . .
C6A C 0.3322(12) -0.0800(4) 0.8271(4) 0.034(2) Uani 1 1 d . . .
Se1B Se 0.89883(11) 0.20469(4) 0.69525(4) 0.02971(18) Uani 1 1 d . . .
Se2B Se 0.95888(12) 0.26335(4) 0.79085(4) 0.0342(2) Uani 1 1 d . . .
N1B N 0.9017(8) 0.1296(3) 0.7392(3) 0.0283(14) Uani 1 1 d . . .
N2B N 0.9660(9) 0.1904(3) 0.8382(3) 0.0324(16) Uani 1 1 d . . .
N3B N 0.7943(13) -0.1384(4) 0.8208(5) 0.054(2) Uani 1 1 d . . .
O1B O 0.8791(8) 0.0218(2) 0.8110(3) 0.0304(13) Uani 1 1 d . . .
C1B C 0.9339(11) 0.1369(4) 0.8034(4) 0.0285(18) Uani 1 1 d . . .
C2B C 0.9452(10) 0.0773(4) 0.8420(4) 0.0278(17) Uani 1 1 d . . .
C3B C 1.0058(11) 0.0659(4) 0.9049(5) 0.036(2) Uani 1 1 d . . .
H3BA H 1.0567 0.0963 0.9360 0.043 Uiso 1 1 calc R . .
C4B C 0.9784(12) -0.0005(4) 0.9155(4) 0.0344(18) Uani 1 1 d . . .
H4BA H 1.0080 -0.0230 0.9545 0.041 Uiso 1 1 calc R . .
C5B C 0.9001(11) -0.0250(4) 0.8574(4) 0.0303(18) Uani 1 1 d . . .
C6B C 0.8416(12) -0.0887(4) 0.8358(5) 0.038(2) Uani 1 1 d . . .
Se1C Se 1.12637(11) 0.20324(4) 0.19082(4) 0.02845(17) Uani 1 1 d . . .
Se2C Se 1.20750(11) 0.26236(4) 0.28541(4) 0.02958(18) Uani 1 1 d . . .
N1C N 1.1307(9) 0.1279(3) 0.2355(3) 0.0283(14) Uani 1 1 d . . .
N2C N 1.2223(9) 0.1909(3) 0.3324(3) 0.0310(16) Uani 1 1 d . . .
N3C N 1.0401(14) -0.1396(4) 0.3178(5) 0.057(2) Uani 1 1 d . . .
O1C O 1.1221(8) 0.0212(3) 0.3076(3) 0.0309(13) Uani 1 1 d . . .
C1C C 1.1811(10) 0.1352(4) 0.2978(4) 0.0246(16) Uani 1 1 d . . .
C2C C 1.1900(10) 0.0769(4) 0.3381(4) 0.0241(16) Uani 1 1 d . . .
C3C C 1.2564(11) 0.0655(4) 0.4008(4) 0.0309(18) Uani 1 1 d . . .
H3C H 1.3113 0.0958 0.4315 0.037 Uiso 1 1 calc R . .
C4C C 1.2269(12) -0.0019(4) 0.4116(5) 0.0359(19) Uani 1 1 d . . .
H4C H 1.2570 -0.0242 0.4507 0.043 Uiso 1 1 calc R . .
C5C C 1.1469(11) -0.0270(4) 0.3540(4) 0.0272(17) Uani 1 1 d . . .
C6C C 1.0842(13) -0.0881(5) 0.3342(5) 0.041(2) Uani 1 1 d . . .
Se1D Se 0.67020(10) 0.21536(4) 0.19859(4) 0.02894(19) Uani 1 1 d . . .
Se2D Se 0.76546(11) 0.27061(4) 0.29514(4) 0.02733(17) Uani 1 1 d . . .
N1D N 0.6630(8) 0.1393(3) 0.2398(3) 0.0291(15) Uani 1 1 d . . .
N2D N 0.7626(8) 0.1977(3) 0.3395(3) 0.0276(14) Uani 1 1 d . . .
N3D N 0.5248(12) -0.1297(4) 0.3146(5) 0.051(2) Uani 1 1 d . . .
O1D O 0.6365(8) 0.0307(3) 0.3081(3) 0.0299(12) Uani 1 1 d . . .
C1D C 0.7085(10) 0.1443(4) 0.3032(4) 0.0247(17) Uani 1 1 d . . .
C2D C 0.7040(10) 0.0849(4) 0.3415(4) 0.0244(16) Uani 1 1 d . . .
C3D C 0.7618(11) 0.0716(4) 0.4044(4) 0.0326(19) Uani 1 1 d . . .
H3D H 0.8166 0.1004 0.4365 0.039 Uiso 1 1 calc R . .
C4D C 0.7224(11) 0.0045(4) 0.4122(4) 0.0342(18) Uani 1 1 d . . .
H4D H 0.7438 -0.0191 0.4507 0.041 Uiso 1 1 calc R . .
C5D C 0.6492(10) -0.0179(4) 0.3538(4) 0.0294(17) Uani 1 1 d . . .
C6D C 0.5836(12) -0.0782(4) 0.3319(5) 0.034(2) Uani 1 1 d . . .
Se1E Se 0.34985(10) 0.28660(4) 0.05404(4) 0.02850(19) Uani 1 1 d . . .
Se2E Se 0.34004(11) 0.23026(4) -0.04232(4) 0.03037(17) Uani 1 1 d . . .
N1E N 0.3008(9) 0.3616(3) 0.0119(3) 0.0311(15) Uani 1 1 d . . .
N2E N 0.2892(8) 0.3023(3) -0.0875(3) 0.0277(14) Uani 1 1 d . . .
N3E N 0.0996(14) 0.6325(4) -0.0633(5) 0.060(3) Uani 1 1 d . . .
O1E O 0.2035(8) 0.4706(3) -0.0569(3) 0.0303(12) Uani 1 1 d . . .
C1E C 0.2791(11) 0.3562(4) -0.0523(4) 0.0263(18) Uani 1 1 d . . .
C2E C 0.2391(10) 0.4152(4) -0.0902(4) 0.0267(17) Uani 1 1 d . . .
C3E C 0.2302(11) 0.4292(4) -0.1537(4) 0.0323(19) Uani 1 1 d . . .
H3E H 0.2487 0.4003 -0.1863 0.039 Uiso 1 1 calc R . .
C4E C 0.1877(13) 0.4957(4) -0.1610(5) 0.039(2) Uani 1 1 d . . .
H4E H 0.1729 0.5195 -0.1993 0.047 Uiso 1 1 calc R . .
C5E C 0.1725(11) 0.5183(4) -0.1025(4) 0.0328(19) Uani 1 1 d . . .
C6E C 0.1306(13) 0.5817(5) -0.0795(5) 0.040(2) Uani 1 1 d . . .
Se1F Se 0.81270(11) 0.29646(4) 0.05828(4) 0.03076(19) Uani 1 1 d . . .
Se2F Se 0.79313(11) 0.23658(4) -0.03615(4) 0.03220(19) Uani 1 1 d . . .
N1F N 0.7762(10) 0.3714(3) 0.0137(3) 0.0338(16) Uani 1 1 d . . .
N2F N 0.7609(8) 0.3084(3) -0.0833(3) 0.0284(15) Uani 1 1 d . . .
N3F N 0.5786(13) 0.6381(4) -0.0706(5) 0.051(2) Uani 1 1 d . . .
O1F O 0.6871(8) 0.4780(3) -0.0592(3) 0.0312(13) Uani 1 1 d . . .
C1F C 0.7575(11) 0.3632(4) -0.0499(4) 0.0272(17) Uani 1 1 d . . .
C2F C 0.7271(10) 0.4217(4) -0.0891(4) 0.0279(17) Uani 1 1 d . . .
C3F C 0.7309(11) 0.4330(4) -0.1531(4) 0.0307(18) Uani 1 1 d . . .
H3F H 0.7566 0.4029 -0.1837 0.037 Uiso 1 1 calc R . .
C4F C 0.6876(13) 0.4999(4) -0.1634(5) 0.040(2) Uani 1 1 d . . .
H4F H 0.6774 0.5225 -0.2023 0.048 Uiso 1 1 calc R . .
C5F C 0.6642(12) 0.5240(4) -0.1057(5) 0.0336(19) Uani 1 1 d . . .
C6F C 0.6154(12) 0.5884(4) -0.0861(5) 0.037(2) Uani 1 1 d . . .
Se1G Se 0.11691(11) 0.28803(4) 0.55818(4) 0.02867(18) Uani 1 1 d . . .
Se2G Se 0.08384(12) 0.22979(4) 0.46216(4) 0.02953(18) Uani 1 1 d . . .
N1G N 0.0672(9) 0.3623(3) 0.5157(3) 0.0287(15) Uani 1 1 d . . .
N2G N 0.0330(9) 0.3030(3) 0.4173(3) 0.0304(15) Uani 1 1 d . . .
N3G N -0.1659(13) 0.6307(4) 0.4331(5) 0.054(2) Uani 1 1 d . . .
O1G O -0.0495(8) 0.4698(3) 0.4452(3) 0.0289(12) Uani 1 1 d . . .
C1G C 0.0323(11) 0.3560(4) 0.4522(4) 0.0254(17) Uani 1 1 d . . .
C2G C -0.0084(10) 0.4150(4) 0.4131(4) 0.0237(16) Uani 1 1 d . . .
C3G C -0.0151(11) 0.4277(4) 0.3495(4) 0.0321(19) Uani 1 1 d . . .
H3G H 0.0053 0.3980 0.3178 0.039 Uiso 1 1 calc R . .
C4G C -0.0590(13) 0.4945(4) 0.3402(5) 0.0362(19) Uani 1 1 d . . .
H4G H -0.0705 0.5176 0.3015 0.043 Uiso 1 1 calc R . .
C5G C -0.0806(11) 0.5178(4) 0.3982(4) 0.0307(18) Uani 1 1 d . . .
C6G C -0.1267(12) 0.5800(4) 0.4181(5) 0.034(2) Uani 1 1 d . . .
Se1H Se 0.57682(11) 0.29396(4) 0.55295(4) 0.02979(19) Uani 1 1 d . . .
Se2H Se 0.52862(12) 0.23500(4) 0.45751(4) 0.03256(19) Uani 1 1 d . . .
N1H N 0.5372(9) 0.3687(3) 0.5093(3) 0.0311(15) Uani 1 1 d . . .
N2H N 0.4890(9) 0.3081(3) 0.4107(3) 0.0287(14) Uani 1 1 d . . .
N3H N 0.3479(13) 0.6369(4) 0.4340(5) 0.056(2) Uani 1 1 d . . .
O1H O 0.4418(8) 0.4761(3) 0.4397(3) 0.0297(12) Uani 1 1 d . . .
C1H C 0.5009(10) 0.3618(4) 0.4458(4) 0.0238(16) Uani 1 1 d . . .
C2H C 0.4739(11) 0.4209(4) 0.4071(4) 0.0265(16) Uani 1 1 d . . .
C3H C 0.4688(11) 0.4336(4) 0.3438(4) 0.0309(18) Uani 1 1 d . . .
H3H H 0.4844 0.4037 0.3118 0.037 Uiso 1 1 calc R . .
C4H C 0.4351(12) 0.5015(4) 0.3351(5) 0.0360(19) Uani 1 1 d . . .
H4H H 0.4269 0.5251 0.2968 0.043 Uiso 1 1 calc R . .
C5H C 0.4177(11) 0.5245(4) 0.3939(4) 0.0324(19) Uani 1 1 d . . .
C6H C 0.3777(12) 0.5860(4) 0.4151(5) 0.037(2) Uani 1 1 d . . .
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'
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
N1A Se1A Se2A 91.6(2) . . ?
N2A Se2A Se1A 90.5(2) . . ?
C1A N1A Se1A 115.1(6) . . ?
C1A N2A Se2A 115.1(6) . . ?
C5A O1A C2A 105.2(6) . . ?
N1A C1A N2A 127.6(8) . . ?
N1A C1A C2A 118.5(7) . . ?
N2A C1A C2A 113.8(7) . . ?
C3A C2A O1A 110.1(7) . . ?
C3A C2A C1A 133.2(7) . . ?
O1A C2A C1A 116.7(7) . . ?
C2A C3A C4A 107.6(7) . . ?
C5A C4A C3A 104.5(8) . . ?
C4A C5A O1A 112.6(7) . . ?
C4A C5A C6A 132.0(8) . . ?
O1A C5A C6A 115.3(7) . . ?
N3A C6A C5A 178.1(10) . . ?
N1B Se1B Se2B 91.1(2) . . ?
N2B Se2B Se1B 91.5(2) . . ?
C1B N1B Se1B 113.9(6) . . ?
C1B N2B Se2B 113.9(6) . . ?
C2B O1B C5B 105.5(6) . . ?
N2B C1B N1B 129.5(8) . . ?
N2B C1B C2B 113.8(8) . . ?
N1B C1B C2B 116.6(7) . . ?
C3B C2B O1B 110.6(7) . . ?
C3B C2B C1B 132.2(8) . . ?
O1B C2B C1B 117.2(7) . . ?
C2B C3B C4B 107.3(8) . . ?
C5B C4B C3B 105.6(8) . . ?
C4B C5B O1B 111.1(7) . . ?
C4B C5B C6B 133.1(8) . . ?
O1B C5B C6B 115.8(8) . . ?
N3B C6B C5B 177.9(11) . . ?
N1C Se1C Se2C 91.6(2) . . ?
N2C Se2C Se1C 91.3(2) . . ?
C1C N1C Se1C 113.5(5) . . ?
C1C N2C Se2C 114.7(5) . . ?
C2C O1C C5C 106.3(6) . . ?
N1C C1C N2C 128.9(8) . . ?
N1C C1C C2C 117.6(7) . . ?
N2C C1C C2C 113.5(7) . . ?
C3C C2C O1C 110.6(7) . . ?
C3C C2C C1C 133.2(7) . . ?
O1C C2C C1C 116.2(7) . . ?
C2C C3C C4C 106.8(7) . . ?
C5C C4C C3C 106.3(8) . . ?
C4C C5C O1C 109.9(7) . . ?
C4C C5C C6C 133.4(8) . . ?
O1C C5C C6C 116.7(7) . . ?
N3C C6C C5C 177.0(10) . . ?
N1D Se1D Se2D 92.0(2) . . ?
N2D Se2D Se1D 90.9(2) . . ?
C1D N1D Se1D 113.3(6) . . ?
C1D N2D Se2D 114.9(5) . . ?
C2D O1D C5D 105.2(6) . . ?
N1D C1D N2D 128.9(8) . . ?
N1D C1D C2D 117.5(7) . . ?
N2D C1D C2D 113.6(7) . . ?
C3D C2D O1D 111.2(7) . . ?
C3D C2D C1D 132.6(7) . . ?
O1D C2D C1D 116.2(7) . . ?
C2D C3D C4D 106.1(7) . . ?
C5D C4D C3D 106.4(8) . . ?
C4D C5D O1D 111.0(7) . . ?
C4D C5D C6D 132.6(8) . . ?
O1D C5D C6D 116.4(7) . . ?
N3D C6D C5D 178.1(10) . . ?
N1E Se1E Se2E 91.6(2) . . ?
N2E Se2E Se1E 91.2(2) . . ?
C1E N1E Se1E 114.0(6) . . ?
C1E N2E Se2E 115.1(5) . . ?
C5E O1E C2E 105.2(6) . . ?
N1E C1E N2E 128.2(8) . . ?
N1E C1E C2E 117.3(7) . . ?
N2E C1E C2E 114.5(7) . . ?
C3E C2E O1E 109.8(7) . . ?
C3E C2E C1E 133.5(8) . . ?
O1E C2E C1E 116.7(7) . . ?
C2E C3E C4E 106.7(8) . . ?
C5E C4E C3E 106.8(8) . . ?
C4E C5E O1E 111.5(7) . . ?
C4E C5E C6E 132.7(8) . . ?
O1E C5E C6E 115.9(8) . . ?
N3E C6E C5E 177.6(12) . . ?
N1F Se1F Se2F 91.7(2) . . ?
N2F Se2F Se1F 90.9(2) . . ?
C1F N1F Se1F 113.1(5) . . ?
C1F N2F Se2F 115.2(6) . . ?
C5F O1F C2F 105.8(6) . . ?
N1F C1F N2F 129.0(8) . . ?
N1F C1F C2F 116.2(7) . . ?
N2F C1F C2F 114.8(7) . . ?
O1F C2F C3F 110.3(7) . . ?
O1F C2F C1F 117.7(7) . . ?
C3F C2F C1F 132.1(8) . . ?
C2F C3F C4F 105.9(8) . . ?
C5F C4F C3F 106.2(8) . . ?
C4F C5F O1F 111.9(7) . . ?
C4F C5F C6F 131.8(8) . . ?
O1F C5F C6F 116.3(8) . . ?
N3F C6F C5F 179.6(12) . . ?
N1G Se1G Se2G 91.6(2) . . ?
N2G Se2G Se1G 90.2(2) . . ?
C1G N1G Se1G 114.2(6) . . ?
C1G N2G Se2G 115.4(6) . . ?
C2G O1G C5G 105.0(6) . . ?
N2G C1G N1G 128.7(8) . . ?
N2G C1G C2G 113.4(7) . . ?
N1G C1G C2G 117.9(7) . . ?
C3G C2G O1G 110.6(7) . . ?
C3G C2G C1G 132.9(7) . . ?
O1G C2G C1G 116.5(7) . . ?
C2G C3G C4G 107.0(8) . . ?
C5G C4G C3G 106.1(8) . . ?
C4G C5G O1G 111.2(7) . . ?
C4G C5G C6G 131.6(8) . . ?
O1G C5G C6G 117.2(8) . . ?
N3G C6G C5G 178.8(11) . . ?
N1H Se1H Se2H 91.2(2) . . ?
N2H Se2H Se1H 91.1(2) . . ?
C1H N1H Se1H 114.2(6) . . ?
C1H N2H Se2H 114.1(5) . . ?
C5H O1H C2H 105.3(6) . . ?
N2H C1H N1H 129.3(8) . . ?
N2H C1H C2H 113.5(7) . . ?
N1H C1H C2H 117.2(7) . . ?
C3H C2H O1H 110.7(7) . . ?
C3H C2H C1H 133.6(8) . . ?
O1H C2H C1H 115.7(7) . . ?
C2H C3H C4H 107.0(8) . . ?
C5H C4H C3H 105.5(8) . . ?
C4H C5H O1H 111.5(7) . . ?
C4H C5H C6H 132.0(8) . . ?
O1H C5H C6H 116.5(8) . . ?
N3H C6H C5H 178.3(11) . . ?
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
Se1A N1A 1.764(7) . ?
Se1A Se2A 2.3141(11) . ?
Se2A N2A 1.782(7) . ?
N1A C1A 1.322(10) . ?
N2A C1A 1.330(10) . ?
N3A C6A 1.102(12) . ?
O1A C5A 1.347(9) . ?
O1A C2A 1.370(9) . ?
C1A C2A 1.461(11) . ?
C2A C3A 1.325(12) . ?
C3A C4A 1.423(11) . ?
C4A C5A 1.331(12) . ?
C5A C6A 1.441(12) . ?
Se1B N1B 1.794(7) . ?
Se1B Se2B 2.3121(12) . ?
Se2B N2B 1.792(7) . ?
N1B C1B 1.331(10) . ?
N2B C1B 1.316(10) . ?
N3B C6B 1.102(12) . ?
O1B C2B 1.356(9) . ?
O1B C5B 1.357(9) . ?
C1B C2B 1.462(11) . ?
C2B C3B 1.335(12) . ?
C3B C4B 1.400(12) . ?
C4B C5B 1.346(12) . ?
C5B C6B 1.424(12) . ?
Se1C N1C 1.804(6) . ?
Se1C Se2C 2.3101(11) . ?
Se2C N2C 1.760(7) . ?
N1C C1C 1.302(10) . ?
N2C C1C 1.360(10) . ?
N3C C6C 1.139(12) . ?
O1C C2C 1.359(9) . ?
O1C C5C 1.377(9) . ?
C1C C2C 1.459(11) . ?
C2C C3C 1.337(12) . ?
C3C C4C 1.425(11) . ?
C4C C5C 1.345(12) . ?
C5C C6C 1.373(13) . ?
Se1D N1D 1.790(7) . ?
Se1D Se2D 2.3158(11) . ?
Se2D N2D 1.763(7) . ?
N1D C1D 1.313(10) . ?
N2D C1D 1.352(10) . ?
N3D C6D 1.171(12) . ?
O1D C2D 1.358(9) . ?
O1D C5D 1.375(9) . ?
C1D C2D 1.464(11) . ?
C2D C3D 1.339(12) . ?
C3D C4D 1.421(11) . ?
C4D C5D 1.327(12) . ?
C5D C6D 1.375(12) . ?
Se1E N1E 1.780(7) . ?
Se1E Se2E 2.3154(11) . ?
Se2E N2E 1.761(6) . ?
N1E C1E 1.330(10) . ?
N2E C1E 1.337(10) . ?
N3E C6E 1.130(12) . ?
O1E C5E 1.358(9) . ?
O1E C2E 1.380(9) . ?
C1E C2E 1.451(11) . ?
C2E C3E 1.350(12) . ?
C3E C4E 1.402(12) . ?
C4E C5E 1.330(13) . ?
C5E C6E 1.437(12) . ?
Se1F N1F 1.797(7) . ?
Se1F Se2F 2.3114(12) . ?
Se2F N2F 1.767(7) . ?
N1F C1F 1.324(10) . ?
N2F C1F 1.327(10) . ?
N3F C6F 1.116(12) . ?
O1F C5F 1.345(10) . ?
O1F C2F 1.368(9) . ?
C1F C2F 1.451(11) . ?
C2F C3F 1.363(12) . ?
C3F C4F 1.417(12) . ?
C4F C5F 1.342(13) . ?
C5F C6F 1.444(12) . ?
Se1G N1G 1.771(7) . ?
Se1G Se2G 2.3157(11) . ?
Se2G N2G 1.777(6) . ?
N1G C1G 1.317(10) . ?
N2G C1G 1.312(10) . ?
N3G C6G 1.136(12) . ?
O1G C2G 1.368(9) . ?
O1G C5G 1.383(10) . ?
C1G C2G 1.463(11) . ?
C2G C3G 1.349(11) . ?
C3G C4G 1.415(11) . ?
C4G C5G 1.338(12) . ?
C5G C6G 1.400(11) . ?
Se1H N1H 1.783(6) . ?
Se1H Se2H 2.3105(12) . ?
Se2H N2H 1.788(6) . ?
N1H C1H 1.319(10) . ?
N2H C1H 1.320(10) . ?
N3H C6H 1.149(12) . ?
O1H C5H 1.372(9) . ?
O1H C2H 1.362(9) . ?
C1H C2H 1.454(11) . ?
C2H C3H 1.345(11) . ?
C3H C4H 1.423(12) . ?
C4H C5H 1.343(12) . ?
C5H C6H 1.385(12) . ?
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
N1A Se1A Se2A N2A 0.2(3) . . . . ?
Se2A Se1A N1A C1A -0.7(6) . . . . ?
Se1A Se2A N2A C1A 0.3(6) . . . . ?
Se1A N1A C1A N2A 1.2(11) . . . . ?
Se1A N1A C1A C2A -179.9(5) . . . . ?
Se2A N2A C1A N1A -1.0(11) . . . . ?
Se2A N2A C1A C2A -179.9(5) . . . . ?
C5A O1A C2A C3A -1.3(8) . . . . ?
C5A O1A C2A C1A 178.6(6) . . . . ?
N1A C1A C2A C3A 169.0(8) . . . . ?
N2A C1A C2A C3A -12.0(13) . . . . ?
N1A C1A C2A O1A -10.9(10) . . . . ?
N2A C1A C2A O1A 168.1(7) . . . . ?
O1A C2A C3A C4A 1.5(9) . . . . ?
C1A C2A C3A C4A -178.4(8) . . . . ?
C2A C3A C4A C5A -1.1(9) . . . . ?
C3A C4A C5A O1A 0.3(9) . . . . ?
C3A C4A C5A C6A 179.9(8) . . . . ?
C2A O1A C5A C4A 0.6(9) . . . . ?
C2A O1A C5A C6A -179.1(7) . . . . ?
C4A C5A C6A N3A 60(34) . . . . ?
O1A C5A C6A N3A -120(34) . . . . ?
N1B Se1B Se2B N2B 0.5(3) . . . . ?
Se2B Se1B N1B C1B 0.1(5) . . . . ?
Se1B Se2B N2B C1B -1.1(6) . . . . ?
Se2B N2B C1B N1B 1.6(11) . . . . ?
Se2B N2B C1B C2B 178.3(5) . . . . ?
Se1B N1B C1B N2B -1.1(11) . . . . ?
Se1B N1B C1B C2B -177.7(5) . . . . ?
C5B O1B C2B C3B 0.3(8) . . . . ?
C5B O1B C2B C1B -178.2(7) . . . . ?
N2B C1B C2B C3B -10.2(13) . . . . ?
N1B C1B C2B C3B 167.0(8) . . . . ?
N2B C1B C2B O1B 167.8(7) . . . . ?
N1B C1B C2B O1B -15.0(11) . . . . ?
O1B C2B C3B C4B 0.2(9) . . . . ?
C1B C2B C3B C4B 178.3(8) . . . . ?
C2B C3B C4B C5B -0.6(10) . . . . ?
C3B C4B C5B O1B 0.8(10) . . . . ?
C3B C4B C5B C6B 179.0(9) . . . . ?
C2B O1B C5B C4B -0.7(9) . . . . ?
C2B O1B C5B C6B -179.2(7) . . . . ?
C4B C5B C6B N3B 39(30) . . . . ?
O1B C5B C6B N3B -143(29) . . . . ?
N1C Se1C Se2C N2C 1.8(3) . . . . ?
Se2C Se1C N1C C1C -2.5(6) . . . . ?
Se1C Se2C N2C C1C -1.0(5) . . . . ?
Se1C N1C C1C N2C 2.7(11) . . . . ?
Se1C N1C C1C C2C -179.6(5) . . . . ?
Se2C N2C C1C N1C -0.9(11) . . . . ?
Se2C N2C C1C C2C -178.6(5) . . . . ?
C5C O1C C2C C3C 0.4(8) . . . . ?
C5C O1C C2C C1C 179.1(6) . . . . ?
N1C C1C C2C C3C 170.5(8) . . . . ?
N2C C1C C2C C3C -11.5(12) . . . . ?
N1C C1C C2C O1C -7.8(10) . . . . ?
N2C C1C C2C O1C 170.2(6) . . . . ?
O1C C2C C3C C4C -0.9(9) . . . . ?
C1C C2C C3C C4C -179.3(8) . . . . ?
C2C C3C C4C C5C 1.0(10) . . . . ?
C3C C4C C5C O1C -0.7(9) . . . . ?
C3C C4C C5C C6C -178.9(9) . . . . ?
C2C O1C C5C C4C 0.2(8) . . . . ?
C2C O1C C5C C6C 178.7(7) . . . . ?
C4C C5C C6C N3C -79(22) . . . . ?
O1C C5C C6C N3C 102(22) . . . . ?
N1D Se1D Se2D N2D 0.1(3) . . . . ?
Se2D Se1D N1D C1D 0.7(5) . . . . ?
Se1D Se2D N2D C1D -0.9(5) . . . . ?
Se1D N1D C1D N2D -1.8(10) . . . . ?
Se1D N1D C1D C2D 179.1(5) . . . . ?
Se2D N2D C1D N1D 1.9(10) . . . . ?
Se2D N2D C1D C2D -178.9(5) . . . . ?
C5D O1D C2D C3D 1.8(8) . . . . ?
C5D O1D C2D C1D 179.1(6) . . . . ?
N1D C1D C2D C3D 171.0(8) . . . . ?
N2D C1D C2D C3D -8.3(12) . . . . ?
N1D C1D C2D O1D -5.6(10) . . . . ?
N2D C1D C2D O1D 175.1(6) . . . . ?
O1D C2D C3D C4D -2.1(9) . . . . ?
C1D C2D C3D C4D -178.9(8) . . . . ?
C2D C3D C4D C5D 1.6(10) . . . . ?
C3D C4D C5D O1D -0.5(9) . . . . ?
C3D C4D C5D C6D -179.3(9) . . . . ?
C2D O1D C5D C4D -0.7(8) . . . . ?
C2D O1D C5D C6D 178.3(7) . . . . ?
C4D C5D C6D N3D 49(34) . . . . ?
O1D C5D C6D N3D -130(34) . . . . ?
N1E Se1E Se2E N2E -0.5(3) . . . . ?
Se2E Se1E N1E C1E 0.2(5) . . . . ?
Se1E Se2E N2E C1E 0.7(5) . . . . ?
Se1E N1E C1E N2E 0.3(11) . . . . ?
Se1E N1E C1E C2E -179.9(5) . . . . ?
Se2E N2E C1E N1E -0.8(11) . . . . ?
Se2E N2E C1E C2E 179.4(5) . . . . ?
C5E O1E C2E C3E 0.2(8) . . . . ?
C5E O1E C2E C1E 179.5(7) . . . . ?
N1E C1E C2E C3E 171.3(8) . . . . ?
N2E C1E C2E C3E -8.8(13) . . . . ?
N1E C1E C2E O1E -7.8(10) . . . . ?
N2E C1E C2E O1E 172.1(6) . . . . ?
O1E C2E C3E C4E 0.0(9) . . . . ?
C1E C2E C3E C4E -179.2(8) . . . . ?
C2E C3E C4E C5E -0.2(10) . . . . ?
C3E C4E C5E O1E 0.3(10) . . . . ?
C3E C4E C5E C6E -179.6(9) . . . . ?
C2E O1E C5E C4E -0.3(9) . . . . ?
C2E O1E C5E C6E 179.7(7) . . . . ?
C4E C5E C6E N3E -22(26) . . . . ?
O1E C5E C6E N3E 158(25) . . . . ?
N1F Se1F Se2F N2F 1.0(3) . . . . ?
Se2F Se1F N1F C1F -1.0(6) . . . . ?
Se1F Se2F N2F C1F -1.0(5) . . . . ?
Se1F N1F C1F N2F 0.5(11) . . . . ?
Se1F N1F C1F C2F 179.8(5) . . . . ?
Se2F N2F C1F N1F 0.5(11) . . . . ?
Se2F N2F C1F C2F -178.8(5) . . . . ?
C5F O1F C2F C3F 0.7(8) . . . . ?
C5F O1F C2F C1F -179.6(7) . . . . ?
N1F C1F C2F O1F -11.2(10) . . . . ?
N2F C1F C2F O1F 168.2(6) . . . . ?
N1F C1F C2F C3F 168.6(8) . . . . ?
N2F C1F C2F C3F -12.0(12) . . . . ?
O1F C2F C3F C4F -1.0(9) . . . . ?
C1F C2F C3F C4F 179.3(8) . . . . ?
C2F C3F C4F C5F 1.0(10) . . . . ?
C3F C4F C5F O1F -0.6(10) . . . . ?
C3F C4F C5F C6F -178.8(9) . . . . ?
C2F O1F C5F C4F 0.0(9) . . . . ?
C2F O1F C5F C6F 178.5(7) . . . . ?
C4F C5F C6F N3F -129(100) . . . . ?
O1F C5F C6F N3F 53(100) . . . . ?
N1G Se1G Se2G N2G 0.0(3) . . . . ?
Se2G Se1G N1G C1G 0.6(5) . . . . ?
Se1G Se2G N2G C1G -0.5(5) . . . . ?
Se2G N2G C1G N1G 1.2(11) . . . . ?
Se2G N2G C1G C2G 179.4(5) . . . . ?
Se1G N1G C1G N2G -1.3(11) . . . . ?
Se1G N1G C1G C2G -179.4(5) . . . . ?
C5G O1G C2G C3G -0.6(8) . . . . ?
C5G O1G C2G C1G 179.6(6) . . . . ?
N2G C1G C2G C3G -12.5(12) . . . . ?
N1G C1G C2G C3G 165.9(8) . . . . ?
N2G C1G C2G O1G 167.2(6) . . . . ?
N1G C1G C2G O1G -14.4(10) . . . . ?
O1G C2G C3G C4G 1.3(9) . . . . ?
C1G C2G C3G C4G -179.0(8) . . . . ?
C2G C3G C4G C5G -1.4(10) . . . . ?
C3G C4G C5G O1G 1.1(9) . . . . ?
C3G C4G C5G C6G -179.1(9) . . . . ?
C2G O1G C5G C4G -0.4(9) . . . . ?
C2G O1G C5G C6G 179.8(7) . . . . ?
C4G C5G C6G N3G 31(56) . . . . ?
O1G C5G C6G N3G -149(56) . . . . ?
N1H Se1H Se2H N2H 0.4(3) . . . . ?
Se2H Se1H N1H C1H -0.5(6) . . . . ?
Se1H Se2H N2H C1H -0.3(5) . . . . ?
Se2H N2H C1H N1H 0.0(11) . . . . ?
Se2H N2H C1H C2H 178.3(5) . . . . ?
Se1H N1H C1H N2H 0.4(11) . . . . ?
Se1H N1H C1H C2H -177.8(5) . . . . ?
C5H O1H C2H C3H -0.5(8) . . . . ?
C5H O1H C2H C1H -178.9(6) . . . . ?
N2H C1H C2H C3H -12.3(13) . . . . ?
N1H C1H C2H C3H 166.2(8) . . . . ?
N2H C1H C2H O1H 165.8(7) . . . . ?
N1H C1H C2H O1H -15.7(10) . . . . ?
O1H C2H C3H C4H 1.2(9) . . . . ?
C1H C2H C3H C4H 179.3(8) . . . . ?
C2H C3H C4H C5H -1.5(10) . . . . ?
C3H C4H C5H O1H 1.3(10) . . . . ?
C3H C4H C5H C6H -177.5(9) . . . . ?
C2H O1H C5H C4H -0.5(9) . . . . ?
C2H O1H C5H C6H 178.4(7) . . . . ?
C4H C5H C6H N3H -139(40) . . . . ?
O1H C5H C6H N3H 42(40) . . . . ?
