#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310094.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_4310094
loop_
_publ_author_name
'Ayaaz M. Pirani'
'Hélène P. A. Mercier'
'Reijo J. Suontamo'
'Gary J. Schrobilgen'
'David P. Santry'
'Horst Borrmann'
_publ_section_title
;
Syntheses; 77Se, 203Tl, and 205Tl NMR; and Theoretical Studies of the
Tl2Se66-, Tl3Se65-, and Tl3Se75- Anions and the X-ray Crystal Structures of
[2,2,2-crypt-Na]4[Tl4Se8].en and [2,2,2-crypt-Na]2[Tl2Se4]∞1.en
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8770
_journal_page_last               8785
_journal_paper_doi               10.1021/ic0510922
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C38 H80 N6 Na2 O12 Se4 Tl2'
_chemical_formula_weight         1583.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.246(3)
_cell_length_b                   14.360(3)
_cell_length_c                   26.673(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5375.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43412
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    8.770
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_refine_diff_density_max         2.830
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.483
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.483
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.176
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                6764
_reflns_number_total             8460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0510922si20050825_035123_2.cif
_cod_data_source_block           '[2,2,2-crypt-Na]2[Tl2Se4].en'
_cod_database_code               4310094
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.00583(2) 0.777724(19) 0.245631(12) 0.02199(11) Uani 1 d . . .
Tl2 Tl -0.00610(2) 0.527568(19) 0.249179(12) 0.02225(11) Uani 1 d . . .
Se1 Se 0.06865(6) 0.89696(5) 0.31970(3) 0.0266(2) Uani 1 d . . .
Se2 Se -0.03813(6) 0.90971(6) 0.17463(3) 0.0289(2) Uani 1 d . . .
Se3 Se -0.13086(6) 0.66012(6) 0.25964(3) 0.0271(2) Uani 1 d . . .
Se4 Se 0.12680(6) 0.64475(5) 0.22848(4) 0.0288(2) Uani 1 d . . .
Na1 Na -0.2010(3) 0.6768(3) -0.00377(13) 0.0380(8) Uani 1 d . . .
N1 N -0.2700(5) 0.5025(7) 0.0075(3) 0.048(2) Uani 1 d . . .
C1 C -0.2223(7) 0.4415(8) -0.0241(5) 0.056(3) Uani 1 d . . .
H1A H -0.2574 0.4420 -0.0586 0.067 Uiso 1 calc R . .
H1B H -0.2227 0.3783 -0.0113 0.067 Uiso 1 calc R . .
C2 C -0.1198(7) 0.4711(7) -0.0246(4) 0.044(3) Uani 1 d . . .
H2A H -0.0841 0.4690 0.0098 0.052 Uiso 1 calc R . .
H2B H -0.0906 0.4275 -0.0451 0.052 Uiso 1 calc R . .
O3 O -0.1145(4) 0.5621(5) -0.0445(2) 0.0433(16) Uani 1 d . . .
C4 C -0.1320(7) 0.5671(8) -0.0997(3) 0.045(3) Uani 1 d . . .
H4A H -0.1941 0.5414 -0.1134 0.054 Uiso 1 calc R . .
H4B H -0.0839 0.5321 -0.1135 0.054 Uiso 1 calc R . .
C5 C -0.1278(7) 0.6679(7) -0.1134(4) 0.043(2) Uani 1 d . . .
H5A H -0.0657 0.6934 -0.0995 0.052 Uiso 1 calc R . .
H5B H -0.1382 0.6752 -0.1501 0.052 Uiso 1 calc R . .
O6 O -0.1995(5) 0.7153(5) -0.0929(3) 0.0513(19) Uani 1 d . . .
C7 C -0.2014(9) 0.8129(8) -0.1034(4) 0.062(3) Uani 1 d . . .
H7A H -0.2636 0.8378 -0.1006 0.074 Uiso 1 calc R . .
H7B H -0.1909 0.8231 -0.1380 0.074 Uiso 1 calc R . .
C8 C -0.1259(11) 0.8632(9) -0.0668(5) 0.079(4) Uani 1 d . . .
H8A H -0.0638 0.8392 -0.0706 0.095 Uiso 1 calc R . .
H8B H -0.1276 0.9288 -0.0755 0.095 Uiso 1 calc R . .
N10 N -0.1379(10) 0.8531(7) -0.0138(4) 0.081(4) Uani 1 d . . .
C11 C -0.0465(13) 0.8627(8) 0.0206(5) 0.093(5) Uani 1 d . . .
H11A H -0.0577 0.8797 0.0542 0.111 Uiso 1 calc R . .
H11B H -0.0099 0.9123 0.0084 0.111 Uiso 1 calc R . .
C12 C 0.0108(9) 0.7722(9) 0.0239(5) 0.079(4) Uani 1 d . . .
H12A H 0.0224 0.7555 -0.0098 0.095 Uiso 1 calc R . .
H12B H 0.0719 0.7816 0.0456 0.095 Uiso 1 calc R . .
O13 O -0.0384(5) 0.6977(4) 0.0437(2) 0.0399(15) Uani 1 d . . .
C14 C -0.0392(8) 0.7035(7) 0.0973(4) 0.050(3) Uani 1 d . . .
H14A H -0.0667 0.7624 0.1051 0.060 Uiso 1 calc R . .
H14B H 0.0255 0.7003 0.1159 0.060 Uiso 1 calc R . .
C15 C -0.0962(8) 0.6253(8) 0.1125(4) 0.051(3) Uani 1 d . . .
H15A H -0.0703 0.5662 0.1037 0.062 Uiso 1 calc R . .
H15B H -0.0951 0.6265 0.1490 0.062 Uiso 1 calc R . .
O16 O -0.1912(5) 0.6365(5) 0.0860(2) 0.0458(17) Uani 1 d . . .
C17 C -0.2534(8) 0.5623(8) 0.0955(4) 0.055(3) Uani 1 d . . .
H17A H -0.3188 0.5843 0.0892 0.066 Uiso 1 calc R . .
H17B H -0.2380 0.5440 0.1310 0.066 Uiso 1 calc R . .
C18 C -0.2446(8) 0.4783(8) 0.0621(4) 0.057(3) Uani 1 d . . .
H18A H -0.1797 0.4551 0.0690 0.068 Uiso 1 calc R . .
H18B H -0.2863 0.4291 0.0701 0.068 Uiso 1 calc R . .
C19 C -0.3730(7) 0.5013(9) -0.0091(4) 0.059(3) Uani 1 d . . .
H19A H -0.4040 0.5208 0.0188 0.071 Uiso 1 calc R . .
H19B H -0.3934 0.4382 -0.0183 0.071 Uiso 1 calc R . .
C20 C -0.4038(8) 0.5645(10) -0.0540(5) 0.071(4) Uani 1 d . . .
H20A H -0.3746 0.5431 -0.0822 0.085 Uiso 1 calc R . .
H20B H -0.4723 0.5596 -0.0642 0.085 Uiso 1 calc R . .
O21 O -0.3802(6) 0.6573(7) -0.0448(4) 0.081(3) Uani 1 d . . .
C22 C -0.4410(10) 0.7115(14) -0.0206(6) 0.099(6) Uani 1 d . . .
H22A H -0.4533 0.6793 0.0096 0.119 Uiso 1 calc R . .
H22B H -0.5013 0.7197 -0.0433 0.119 Uiso 1 calc R . .
C23 C -0.3986(11) 0.8045(13) -0.0058(7) 0.102(6) Uani 1 d . . .
H23A H -0.3916 0.8393 -0.0361 0.123 Uiso 1 calc R . .
H23B H -0.4405 0.8393 0.0124 0.123 Uiso 1 calc R . .
O24 O -0.3118(8) 0.7936(8) 0.0243(4) 0.097(3) Uani 1 d . . .
C25 C -0.2601(14) 0.8804(10) 0.0396(5) 0.106(6) Uani 1 d . . .
H25A H -0.3046 0.9268 0.0477 0.127 Uiso 1 calc R . .
H25B H -0.2135 0.8690 0.0700 0.127 Uiso 1 calc R . .
C26 C -0.2113(17) 0.9165(11) -0.0004(6) 0.137(9) Uani 1 d . . .
H26A H -0.1816 0.9755 0.0107 0.164 Uiso 1 calc R . .
H26B H -0.2582 0.9283 -0.0307 0.164 Uiso 1 calc R . .
Na2 Na -0.4684(2) 0.3755(2) 0.30661(15) 0.0381(8) Uani 1 d . . .
N200 N -0.6276(7) 0.4151(9) 0.2432(5) 0.082(3) Uani 1 d . . .
C201 C -0.7093(9) 0.3782(11) 0.2574(4) 0.072(4) Uani 1 d . . .
H20C H -0.7242 0.3197 0.2397 0.087 Uiso 1 calc R . .
H20D H -0.7619 0.4205 0.2466 0.087 Uiso 1 calc R . .
C202 C -0.7008(7) 0.3610(11) 0.3151(5) 0.083(5) Uani 1 d . . .
H20E H -0.7052 0.4203 0.3320 0.100 Uiso 1 calc R . .
H20F H -0.7543 0.3231 0.3210 0.100 Uiso 1 calc R . .
O203 O -0.6143(6) 0.3159(6) 0.3376(3) 0.068(2) Uani 1 d . . .
C204 C -0.6202(10) 0.2194(11) 0.3250(6) 0.090(5) Uani 1 d . . .
H20G H -0.6191 0.2105 0.2891 0.108 Uiso 1 calc R . .
H20H H -0.6786 0.1929 0.3328 0.108 Uiso 1 calc R . .
C205 C -0.5358(9) 0.1745(11) 0.3564(6) 0.097(6) Uani 1 d . . .
H20I H -0.5346 0.1877 0.3922 0.116 Uiso 1 calc R . .
H20J H -0.5385 0.1076 0.3516 0.116 Uiso 1 calc R . .
O206 O -0.4514(6) 0.2118(5) 0.3403(3) 0.072(3) Uani 1 d . . .
C207 C -0.3742(9) 0.1808(9) 0.3734(7) 0.095(5) Uani 1 d . . .
H20K H -0.3656 0.1146 0.3685 0.114 Uiso 1 calc R . .
H20L H -0.3836 0.1909 0.4081 0.114 Uiso 1 calc R . .
C208 C -0.2910(9) 0.2309(8) 0.3641(6) 0.080(4) Uani 1 d . . .
H20M H -0.2819 0.2185 0.3295 0.096 Uiso 1 calc R . .
H20N H -0.2357 0.2068 0.3867 0.096 Uiso 1 calc R . .
N209 N -0.2947(6) 0.3310(7) 0.3710(3) 0.055(2) Uani 1 d . . .
C211 C -0.2255(9) 0.3738(12) 0.3462(6) 0.090(5) Uani 1 d . . .
H21H H -0.1726 0.3920 0.3723 0.108 Uiso 1 calc R . .
H21A H -0.2019 0.3266 0.3256 0.108 Uiso 1 calc R . .
C212 C -0.2497(9) 0.4482(15) 0.3165(11) 0.226(18) Uani 1 d . . .
H21I H -0.1962 0.4639 0.2999 0.271 Uiso 1 calc R . .
H21B H -0.2598 0.5003 0.3381 0.271 Uiso 1 calc R . .
O213 O -0.3310(6) 0.4384(10) 0.2789(5) 0.128(5) Uani 1 d . . .
C214 C -0.3181(11) 0.391(2) 0.2300(7) 0.27(2) Uani 1 d . . .
H21C H -0.2752 0.4286 0.2136 0.326 Uiso 1 calc R . .
H21J H -0.2883 0.3313 0.2380 0.326 Uiso 1 calc R . .
C215 C -0.399(2) 0.379(3) 0.1975(12) 0.29(2) Uani 1 d . . .
H21D H -0.3856 0.3508 0.1665 0.350 Uiso 1 calc R . .
H21E H -0.4290 0.4390 0.1888 0.350 Uiso 1 calc R . .
O216 O -0.4630(10) 0.3206(8) 0.2192(4) 0.116(4) Uani 1 d . . .
C217 C -0.532(4) 0.336(3) 0.1862(13) 0.42(5) Uani 1 d . . .
H21K H -0.5087 0.3762 0.1619 0.507 Uiso 1 calc R . .
H21L H -0.5462 0.2766 0.1689 0.507 Uiso 1 calc R . .
C218 C -0.6087(13) 0.368(2) 0.1915(6) 0.181(15) Uani 1 d . . .
H21M H -0.6547 0.3178 0.1841 0.218 Uiso 1 calc R . .
H21F H -0.6253 0.4139 0.1649 0.218 Uiso 1 calc R . .
C219 C -0.6272(15) 0.5192(13) 0.2441(12) 0.175(13) Uani 1 d . . .
H21N H -0.6147 0.5385 0.2110 0.211 Uiso 1 calc R . .
H21G H -0.6923 0.5376 0.2453 0.211 Uiso 1 calc R . .
C220 C -0.578(2) 0.5680(14) 0.2746(8) 0.190(15) Uani 1 d . . .
H22L H -0.6199 0.6117 0.2873 0.228 Uiso 1 calc R . .
H22C H -0.5381 0.6043 0.2557 0.228 Uiso 1 calc R . .
O221 O -0.5170(10) 0.5319(7) 0.3174(4) 0.122(5) Uani 1 d . . .
C222 C -0.5281(12) 0.5746(12) 0.3619(6) 0.116(7) Uani 1 d . . .
H22D H -0.5931 0.5965 0.3596 0.139 Uiso 1 calc R . .
H22E H -0.4858 0.6279 0.3681 0.139 Uiso 1 calc R . .
C223 C -0.5056(9) 0.5066(11) 0.4045(5) 0.079(4) Uani 1 d . . .
H22F H -0.5089 0.5370 0.4367 0.095 Uiso 1 calc R . .
H22G H -0.5513 0.4559 0.3999 0.095 Uiso 1 calc R . .
O224 O -0.4134(7) 0.4721(8) 0.4047(4) 0.101(4) Uani 1 d . . .
C225 C -0.3887(8) 0.3915(9) 0.4348(5) 0.064(3) Uani 1 d . . .
H22H H -0.4359 0.3429 0.4258 0.077 Uiso 1 calc R . .
H22I H -0.3844 0.4059 0.4707 0.077 Uiso 1 calc R . .
C226 C -0.2951(8) 0.3616(9) 0.4238(4) 0.063(3) Uani 1 d . . .
H22J H -0.2506 0.4129 0.4314 0.076 Uiso 1 calc R . .
H22K H -0.2719 0.3107 0.4465 0.076 Uiso 1 calc R . .
N500 N -0.2102(11) 1.0827(11) 0.1320(6) 0.058(5) Uiso 0.601(15) d P A 1
H50A H -0.2704 1.0899 0.1308 0.070 Uiso 0.601(15) calc PR A 1
H50B H -0.1803 1.0398 0.1508 0.070 Uiso 0.601(15) calc PR A 1
C501 C -0.1576(15) 1.1444(15) 0.1015(8) 0.061(6) Uiso 0.601(15) d P A 1
H50C H -0.1293 1.1097 0.0766 0.073 Uiso 0.601(15) calc PR A 1
H50D H -0.1089 1.1806 0.1228 0.073 Uiso 0.601(15) calc PR A 1
C502 C -0.245(2) 1.208(2) 0.0751(11) 0.094(9) Uiso 0.601(15) d P A 1
H50E H -0.2238 1.2475 0.0497 0.113 Uiso 0.601(15) calc PR A 1
H50F H -0.2953 1.1681 0.0577 0.113 Uiso 0.601(15) calc PR A 1
N503 N -0.2817(16) 1.2634(16) 0.1097(9) 0.105(8) Uiso 0.601(15) d P A 1
H50G H -0.2574 1.2611 0.1415 0.126 Uiso 0.601(15) calc PR A 1
H50H H -0.3288 1.3001 0.0994 0.126 Uiso 0.601(15) calc PR A 1
N600 N -0.239(3) 1.202(3) 0.1433(14) 0.113(13) Uiso 0.399(15) d P A 2
H60A H -0.1943 1.2424 0.1508 0.136 Uiso 0.399(15) calc PR A 2
H60B H -0.2797 1.1934 0.1630 0.136 Uiso 0.399(15) calc PR A 2
C601 C -0.245(5) 1.140(5) 0.092(3) 0.17(2) Uiso 0.399(15) d P A 2
H60C H -0.2362 1.0735 0.0987 0.199 Uiso 0.399(15) calc PR A 2
H60D H -0.3032 1.1501 0.0679 0.199 Uiso 0.399(15) calc PR A 2
C602 C -0.158(2) 1.183(2) 0.0742(13) 0.062(9) Uiso 0.399(15) d P A 2
H60E H -0.1530 1.1609 0.0404 0.074 Uiso 0.399(15) calc PR A 2
H60F H -0.1653 1.2506 0.0725 0.074 Uiso 0.399(15) calc PR A 2
N603 N -0.073(2) 1.160(2) 0.1094(12) 0.094(11) Uiso 0.399(15) d P A 2
H60G H -0.0773 1.1253 0.1354 0.112 Uiso 0.399(15) calc PR A 2
H60H H -0.0187 1.1794 0.1045 0.112 Uiso 0.399(15) calc PR A 2
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'
Na Na 0.0362 0.0249 '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'
Tl Tl -2.8358 9.6688 '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
Se1 Tl1 Se3 117.94(3) . . ?
Se1 Tl1 Se4 116.44(4) . . ?
Se3 Tl1 Se4 94.59(3) . . ?
Se1 Tl1 Se2 94.48(3) . . ?
Se3 Tl1 Se2 117.53(4) . . ?
Se4 Tl1 Se2 117.76(3) . . ?
Se1 Tl1 Tl2 47.77(2) . 2 ?
Se3 Tl1 Tl2 128.82(2) . 2 ?
Se4 Tl1 Tl2 136.59(2) . 2 ?
Se2 Tl1 Tl2 47.02(2) . 2 ?
Se1 Tl1 Tl2 129.54(2) . . ?
Se3 Tl1 Tl2 47.27(2) . . ?
Se4 Tl1 Tl2 47.45(2) . . ?
Se2 Tl1 Tl2 135.98(2) . . ?
Tl2 Tl1 Tl2 175.083(9) 2 . ?
Se2 Tl2 Se3 117.11(3) 2_545 . ?
Se2 Tl2 Se4 118.77(4) 2_545 . ?
Se3 Tl2 Se4 94.67(3) . . ?
Se2 Tl2 Se1 94.99(3) 2_545 2_545 ?
Se3 Tl2 Se1 115.22(3) . 2_545 ?
Se4 Tl2 Se1 117.84(3) . 2_545 ?
Se2 Tl2 Tl1 47.96(2) 2_545 2_545 ?
Se3 Tl2 Tl1 135.21(2) . 2_545 ?
Se4 Tl2 Tl1 130.08(2) . 2_545 ?
Se1 Tl2 Tl1 47.35(2) 2_545 2_545 ?
Se2 Tl2 Tl1 130.92(2) 2_545 . ?
Se3 Tl2 Tl1 47.28(2) . . ?
Se4 Tl2 Tl1 47.520(19) . . ?
Se1 Tl2 Tl1 134.03(2) 2_545 . ?
Tl1 Tl2 Tl1 177.261(10) 2_545 . ?
Tl1 Se1 Tl2 84.88(3) . 2 ?
Tl2 Se2 Tl1 85.02(3) 2 . ?
Tl2 Se3 Tl1 85.45(3) . . ?
Tl2 Se4 Tl1 85.03(3) . . ?
O3 Na1 O16 109.3(3) . . ?
O3 Na1 O6 68.1(2) . . ?
O16 Na1 O6 176.2(3) . . ?
O3 Na1 O13 78.9(2) . . ?
O16 Na1 O13 68.5(2) . . ?
O6 Na1 O13 107.9(2) . . ?
O3 Na1 O24 169.9(3) . . ?
O16 Na1 O24 78.4(3) . . ?
O6 Na1 O24 104.5(3) . . ?
O13 Na1 O24 110.5(3) . . ?
O3 Na1 O21 106.0(3) . . ?
O16 Na1 O21 105.8(3) . . ?
O6 Na1 O21 77.8(3) . . ?
O13 Na1 O21 173.8(3) . . ?
O24 Na1 O21 64.9(4) . . ?
O3 Na1 N10 112.8(3) . . ?
O16 Na1 N10 110.7(3) . . ?
O6 Na1 N10 68.6(3) . . ?
O13 Na1 N10 68.8(3) . . ?
O24 Na1 N10 68.9(4) . . ?
O21 Na1 N10 112.0(4) . . ?
O3 Na1 N1 69.3(3) . . ?
O16 Na1 N1 68.6(3) . . ?
O6 Na1 N1 112.3(3) . . ?
O13 Na1 N1 112.4(3) . . ?
O24 Na1 N1 109.0(4) . . ?
O21 Na1 N1 66.6(3) . . ?
N10 Na1 N1 177.9(4) . . ?
C19 N1 C1 111.2(9) . . ?
C19 N1 C18 111.1(8) . . ?
C1 N1 C18 111.5(9) . . ?
C19 N1 Na1 109.9(7) . . ?
C1 N1 Na1 105.9(6) . . ?
C18 N1 Na1 107.0(6) . . ?
N1 C1 C2 112.4(9) . . ?
O3 C2 C1 111.9(8) . . ?
C2 O3 C4 114.5(8) . . ?
C2 O3 Na1 113.3(5) . . ?
C4 O3 Na1 114.2(6) . . ?
O3 C4 C5 106.7(8) . . ?
O6 C5 C4 108.0(7) . . ?
C5 O6 C7 112.8(8) . . ?
C5 O6 Na1 113.3(6) . . ?
C7 O6 Na1 114.2(6) . . ?
O6 C7 C8 110.8(9) . . ?
N10 C8 C7 112.9(11) . . ?
C8 N10 C11 110.9(13) . . ?
C8 N10 C26 112.2(11) . . ?
C11 N10 C26 112.4(13) . . ?
C8 N10 Na1 106.5(7) . . ?
C11 N10 Na1 107.5(7) . . ?
C26 N10 Na1 107.0(10) . . ?
N10 C11 C12 111.3(10) . . ?
O13 C12 C11 111.6(11) . . ?
C12 O13 C14 114.4(8) . . ?
C12 O13 Na1 112.3(6) . . ?
C14 O13 Na1 110.6(6) . . ?
O13 C14 C15 109.1(8) . . ?
O16 C15 C14 107.2(9) . . ?
C15 O16 C17 113.0(8) . . ?
C15 O16 Na1 113.8(6) . . ?
C17 O16 Na1 114.6(6) . . ?
O16 C17 C18 111.7(7) . . ?
N1 C18 C17 111.1(9) . . ?
N1 C19 C20 112.0(9) . . ?
O21 C20 C19 114.2(11) . . ?
C20 O21 C22 117.8(12) . . ?
C20 O21 Na1 111.5(7) . . ?
C22 O21 Na1 112.6(9) . . ?
O21 C22 C23 111.4(12) . . ?
O24 C23 C22 109.8(13) . . ?
C23 O24 C25 115.3(12) . . ?
C23 O24 Na1 117.1(9) . . ?
C25 O24 Na1 109.8(8) . . ?
C26 C25 O24 112.1(12) . . ?
C25 C26 N10 113.6(11) . . ?
O221 Na2 O213 87.2(5) . . ?
O221 Na2 O216 118.1(4) . . ?
O213 Na2 O216 70.7(5) . . ?
O221 Na2 O206 148.3(4) . . ?
O213 Na2 O206 115.5(4) . . ?
O216 Na2 O206 91.3(4) . . ?
O221 Na2 O203 90.5(4) . . ?
O213 Na2 O203 177.5(5) . . ?
O216 Na2 O203 111.2(4) . . ?
O206 Na2 O203 66.3(3) . . ?
O221 Na2 N200 68.9(4) . . ?
O213 Na2 N200 112.3(4) . . ?
O216 Na2 N200 68.2(4) . . ?
O206 Na2 N200 116.6(3) . . ?
O203 Na2 N200 67.5(3) . . ?
O221 Na2 N209 112.4(4) . . ?
O213 Na2 N209 66.2(3) . . ?
O216 Na2 N209 109.6(4) . . ?
O206 Na2 N209 63.4(3) . . ?
O203 Na2 N209 114.1(3) . . ?
N200 Na2 N209 177.7(4) . . ?
O221 Na2 O224 59.2(3) . . ?
O213 Na2 O224 89.4(4) . . ?
O216 Na2 O224 160.1(4) . . ?
O206 Na2 O224 97.3(3) . . ?
O203 Na2 O224 88.7(3) . . ?
N200 Na2 O224 122.3(4) . . ?
N209 Na2 O224 59.7(3) . . ?
C201 N200 C219 112.2(15) . . ?
C201 N200 C218 110.2(11) . . ?
C219 N200 C218 115.9(18) . . ?
C201 N200 Na2 114.2(8) . . ?
C219 N200 Na2 101.8(9) . . ?
C218 N200 Na2 101.9(10) . . ?
N200 C201 C202 114.1(10) . . ?
O203 C202 C201 113.9(10) . . ?
C204 O203 C202 109.3(10) . . ?
C204 O203 Na2 105.8(7) . . ?
C202 O203 Na2 114.1(7) . . ?
O203 C204 C205 106.2(12) . . ?
O206 C205 C204 107.8(10) . . ?
C207 O206 C205 107.9(11) . . ?
C207 O206 Na2 123.7(8) . . ?
C205 O206 Na2 114.7(7) . . ?
O206 C207 C208 108.8(13) . . ?
C207 C208 N209 115.0(11) . . ?
C211 N209 C208 109.0(11) . . ?
C211 N209 C226 115.6(10) . . ?
C208 N209 C226 115.0(10) . . ?
C211 N209 Na2 103.0(8) . . ?
C208 N209 Na2 101.2(7) . . ?
C226 N209 Na2 111.5(7) . . ?
C212 C211 N209 119.5(14) . . ?
C211 C212 O213 116.1(15) . . ?
C212 O213 C214 117.1(15) . . ?
C212 O213 Na2 115.9(10) . . ?
C214 O213 Na2 109.1(12) . . ?
C215 C214 O213 113.7(18) . . ?
C214 C215 O216 110.8(19) . . ?
C214 C215 C217 148(2) . . ?
O216 C215 C217 38.2(15) . . ?
C217 O216 C215 95(3) . . ?
C217 O216 Na2 118(2) . . ?
C215 O216 Na2 108.6(19) . . ?
C218 C217 O216 128(3) . . ?
C218 C217 C215 136(4) . . ?
O216 C217 C215 47(2) . . ?
C217 C218 N200 123.3(17) . . ?
C220 C219 N200 126.2(18) . . ?
C219 C220 O221 122.7(19) . . ?
C222 O221 C220 113.0(15) . . ?
C222 O221 Na2 127.3(9) . . ?
C220 O221 Na2 113.6(10) . . ?
O221 C222 C223 109.0(12) . . ?
O224 C223 C222 108.3(12) . . ?
C223 O224 C225 115.6(11) . . ?
C223 O224 Na2 93.2(8) . . ?
C225 O224 Na2 97.0(8) . . ?
O224 C225 C226 105.6(10) . . ?
N209 C226 C225 115.3(9) . . ?
N500 C501 C502 98.8(18) . . ?
N503 C502 C501 113(2) . . ?
C602 C601 N600 96(4) . . ?
N603 C602 C601 109(4) . . ?
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
Tl1 Se1 2.6513(10) . ?
Tl1 Se3 2.6520(9) . ?
Tl1 Se4 2.6638(9) . ?
Tl1 Se2 2.6766(10) . ?
Tl1 Tl2 3.5904(8) 2 ?
Tl1 Tl2 3.5983(8) . ?
Tl2 Se2 2.6368(10) 2_545 ?
Tl2 Se3 2.6513(9) . ?
Tl2 Se4 2.6608(9) . ?
Tl2 Se1 2.6693(10) 2_545 ?
Tl2 Tl1 3.5904(8) 2_545 ?
Se1 Tl2 2.6693(10) 2 ?
Se2 Tl2 2.6368(10) 2 ?
Na1 O3 2.423(7) . ?
Na1 O16 2.444(7) . ?
Na1 O6 2.444(7) . ?
Na1 O13 2.461(7) . ?
Na1 O24 2.504(9) . ?
Na1 O21 2.614(10) . ?
Na1 N10 2.715(11) . ?
Na1 N1 2.724(10) . ?
N1 C19 1.459(12) . ?
N1 C1 1.461(13) . ?
N1 C18 1.479(13) . ?
C1 C2 1.523(13) . ?
C2 O3 1.417(11) . ?
O3 C4 1.452(11) . ?
C4 C5 1.497(14) . ?
C5 O6 1.413(11) . ?
O6 C7 1.429(13) . ?
C7 C8 1.507(18) . ?
C8 N10 1.462(15) . ?
N10 C11 1.465(18) . ?
N10 C26 1.476(18) . ?
C11 C12 1.529(19) . ?
C12 O13 1.429(13) . ?
O13 C14 1.434(11) . ?
C14 C15 1.484(14) . ?
C15 O16 1.425(12) . ?
O16 C17 1.436(13) . ?
C17 C18 1.519(16) . ?
C19 C20 1.506(16) . ?
C20 O21 1.385(15) . ?
O21 C22 1.401(15) . ?
C22 C23 1.49(2) . ?
C23 O24 1.363(17) . ?
O24 C25 1.469(19) . ?
C25 C26 1.47(2) . ?
Na2 O221 2.381(10) . ?
Na2 O213 2.386(9) . ?
Na2 O216 2.474(10) . ?
Na2 O206 2.515(8) . ?
Na2 O203 2.515(8) . ?
Na2 N200 2.648(11) . ?
Na2 N209 2.833(10) . ?
Na2 O224 2.947(12) . ?
N200 C201 1.389(15) . ?
N200 C219 1.50(2) . ?
N200 C218 1.60(3) . ?
C201 C202 1.542(17) . ?
C202 O203 1.431(13) . ?
O203 C204 1.424(16) . ?
C204 C205 1.489(18) . ?
C205 O206 1.446(14) . ?
O206 C207 1.361(14) . ?
C207 C208 1.444(18) . ?
C208 N209 1.451(15) . ?
N209 C211 1.418(14) . ?
N209 C226 1.475(14) . ?
C211 C212 1.340(19) . ?
C212 O213 1.40(2) . ?
O213 C214 1.51(3) . ?
C214 C215 1.33(4) . ?
C215 O216 1.43(3) . ?
C215 C217 1.96(6) . ?
O216 C217 1.22(3) . ?
C217 C218 1.22(4) . ?
C219 C220 1.21(2) . ?
C220 O221 1.41(2) . ?
O221 C222 1.371(17) . ?
C222 C223 1.49(2) . ?
C223 O224 1.402(14) . ?
O224 C225 1.418(15) . ?
C225 C226 1.478(15) . ?
N500 C501 1.49(3) . ?
C501 C502 1.61(3) . ?
C502 N503 1.39(3) . ?
N600 C601 1.63(7) . ?
C601 C602 1.53(7) . ?
C602 N603 1.44(4) . ?
