#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310093.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_4310093
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            'C74 H152 N10 Na4 O24 Se8 Tl4'
_chemical_formula_weight         3107.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.768(3)
_cell_length_b                   16.635(3)
_cell_length_c                   21.254(4)
_cell_measurement_temperature    168(2)
_cell_volume                     5207.6(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measurement_device
;
 STOE Imaging Plate Diffractometer System (STOE, 1995)'
;
_diffrn_measurement_method       oscillation
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30330
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    9.051
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_meas      1.92
_exptl_crystal_density_method    'floatation in perfluorodecaline'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.860
_refine_ls_goodness_of_fit_obs   0.956
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_restrained_S_obs      0.956
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_obs          0.0331
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0065P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0446
_refine_ls_wR_factor_obs         0.0394
_reflns_number_observed          5478
_reflns_number_total             8226
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ic0510922si20050825_035123_1.cif
_cod_data_source_block           '[2,2,2-crypt-Na]4[Tl4Se8].en'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0065P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0065P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5207.6(18)
_cod_database_code               4310093
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Tl1 Tl 0.80002(2) 0.23531(2) 0.009235(13) 0.02462(7) Uani 1 d . .
Tl2 Tl 0.93662(2) 0.41105(2) 0.007296(13) 0.02220(7) Uani 1 d . .
Se1 Se 0.70925(5) 0.11104(4) -0.00155(4) 0.0359(2) Uani 1 d . .
Se2 Se 0.75824(5) 0.38680(4) 0.01228(4) 0.0321(2) Uani 1 d . .
Se3 Se 0.97622(4) 0.25501(4) 0.01501(3) 0.0260(2) Uani 1 d . .
Se4 Se 1.01405(4) 0.50933(4) 0.09223(3) 0.0227(2) Uani 1 d . .
Na1 Na 0.3516(2) 0.2629(2) 0.84090(12) 0.0262(6) Uani 1 d . .
N100 N 0.2180(4) 0.3594(3) 0.8710(3) 0.0291(15) Uani 1 d . .
C101 C 0.1342(6) 0.3132(5) 0.8575(5) 0.060(3) Uani 1 d . .
H10A H 0.1241(6) 0.3057(5) 0.8113(5) 0.072 Uiso 1 calc R .
H10B H 0.0825(6) 0.3445(5) 0.8717(5) 0.072 Uiso 1 calc R .
C102 C 0.1359(7) 0.2341(7) 0.8882(8) 0.132(7) Uani 1 d . .
H10C H 0.1429(7) 0.2407(7) 0.9346(8) 0.158 Uiso 1 calc R .
H10D H 0.0781(7) 0.2054(7) 0.8772(8) 0.158 Uiso 1 calc R .
O103 O 0.2109(4) 0.1884(3) 0.8671(4) 0.069(2) Uani 1 d . .
C104 C 0.2196(7) 0.1169(7) 0.9023(4) 0.065(3) Uani 1 d . .
H10E H 0.2231(7) 0.1295(7) 0.9479(4) 0.078 Uiso 1 calc R .
H10F H 0.1656(7) 0.0825(7) 0.8926(4) 0.078 Uiso 1 calc R .
C105 C 0.2980(8) 0.0758(6) 0.8876(5) 0.068(3) Uani 1 d . .
H10G H 0.3015(8) 0.0232(6) 0.9095(5) 0.082 Uiso 1 calc R .
H10H H 0.2963(8) 0.0658(6) 0.8416(5) 0.082 Uiso 1 calc R .
O106 O 0.3739(4) 0.1224(3) 0.9066(3) 0.049(2) Uani 1 d . .
C107 C 0.4559(7) 0.0784(5) 0.9028(4) 0.052(2) Uani 1 d . .
H10I H 0.4482(7) 0.0242(5) 0.9208(4) 0.063 Uiso 1 calc R .
H10J H 0.5051(7) 0.1058(5) 0.9287(4) 0.063 Uiso 1 calc R .
C108 C 0.4840(8) 0.0698(5) 0.8360(4) 0.064(3) Uani 1 d . .
H10K H 0.5411(8) 0.0385(5) 0.8367(4) 0.077 Uiso 1 calc R .
H10L H 0.4367(8) 0.0394(5) 0.8107(4) 0.077 Uiso 1 calc R .
N109 N 0.4977(5) 0.1479(4) 0.8056(3) 0.043(2) Uani 1 d . .
C110 C 0.4870(7) 0.1406(5) 0.7368(4) 0.053(2) Uani 1 d . .
H11A H 0.5122(7) 0.0882(5) 0.7244(4) 0.063 Uiso 1 calc R .
H11B H 0.5228(7) 0.1834(5) 0.7179(4) 0.063 Uiso 1 calc R .
C111 C 0.3907(7) 0.1463(5) 0.7104(4) 0.054(3) Uani 1 d . .
H11C H 0.3888(7) 0.1405(5) 0.6639(4) 0.065 Uiso 1 calc R .
H11D H 0.3557(7) 0.1014(5) 0.7271(4) 0.065 Uiso 1 calc R .
O112 O 0.3487(4) 0.2201(3) 0.7252(2) 0.0409(14) Uani 1 d . .
C113 C 0.3817(6) 0.2873(4) 0.6915(4) 0.044(2) Uani 1 d . .
H11E H 0.3905(6) 0.2719(4) 0.6474(4) 0.053 Uiso 1 calc R .
H11F H 0.4407(6) 0.3055(4) 0.7117(4) 0.053 Uiso 1 calc R .
C114 C 0.3133(6) 0.3527(5) 0.6930(4) 0.044(2) Uani 1 d . .
H11G H 0.3335(6) 0.4003(5) 0.6699(4) 0.053 Uiso 1 calc R .
H11H H 0.2543(6) 0.3345(5) 0.6728(4) 0.053 Uiso 1 calc R .
O115 O 0.3043(3) 0.3722(3) 0.7574(2) 0.0362(13) Uani 1 d . .
C116 C 0.2274(7) 0.4208(6) 0.7668(4) 0.063(3) Uani 1 d . .
H11I H 0.1718(7) 0.3941(6) 0.7482(4) 0.076 Uiso 1 calc R .
H11J H 0.2335(7) 0.4732(6) 0.7455(4) 0.076 Uiso 1 calc R .
C117 C 0.2196(6) 0.4338(5) 0.8344(4) 0.054(3) Uani 1 d . .
H11K H 0.2714(6) 0.4671(5) 0.8512(4) 0.065 Uiso 1 calc R .
H11L H 0.1632(6) 0.4643(5) 0.8401(4) 0.065 Uiso 1 calc R .
C118 C 0.2315(5) 0.3765(5) 0.9375(4) 0.041(2) Uani 1 d . .
H11M H 0.2164(5) 0.3280(5) 0.9616(4) 0.049 Uiso 1 calc R .
H11N H 0.1893(5) 0.4199(5) 0.9482(4) 0.049 Uiso 1 calc R .
C119 C 0.3275(5) 0.4019(5) 0.9576(4) 0.045(2) Uani 1 d . .
H11O H 0.3408(5) 0.4546(5) 0.9386(4) 0.054 Uiso 1 calc R .
H11P H 0.3349(5) 0.4075(5) 1.0041(4) 0.054 Uiso 1 calc R .
O120 O 0.3880(3) 0.3431(3) 0.9375(2) 0.0293(12) Uani 1 d . .
C121 C 0.4796(5) 0.3647(4) 0.9528(4) 0.036(2) Uani 1 d . .
H12A H 0.4926(5) 0.3643(4) 0.9991(4) 0.044 Uiso 1 calc R .
H12B H 0.4909(5) 0.4197(4) 0.9373(4) 0.044 Uiso 1 calc R .
C122 C 0.5403(5) 0.3063(5) 0.9229(3) 0.033(2) Uani 1 d . .
H12C H 0.6047(5) 0.3210(5) 0.9329(3) 0.040 Uiso 1 calc R .
H12D H 0.5304(5) 0.2514(5) 0.9391(3) 0.040 Uiso 1 calc R .
O123 O 0.5192(3) 0.3087(3) 0.8568(2) 0.0313(12) Uani 1 d . .
C124 C 0.5864(5) 0.2706(5) 0.8221(4) 0.043(2) Uani 1 d . .
H12E H 0.6470(5) 0.2910(5) 0.8373(4) 0.052 Uiso 1 calc R .
H12F H 0.5759(5) 0.2853(5) 0.7770(4) 0.052 Uiso 1 calc R .
C125 C 0.5857(6) 0.1805(5) 0.8280(4) 0.051(2) Uani 1 d . .
H12G H 0.6334(6) 0.1574(5) 0.8030(4) 0.061 Uiso 1 calc R .
H12H H 0.5994(6) 0.1652(5) 0.8727(4) 0.061 Uiso 1 calc R .
Na2 Na 0.3866(2) 0.2980(2) 0.19094(12) 0.0266(6) Uani 1 d . .
N200 N 0.3292(4) 0.1501(4) 0.1401(3) 0.034(2) Uani 1 d . .
C201 C 0.2348(5) 0.1584(5) 0.1120(4) 0.041(2) Uani 1 d . .
H20A H 0.2072(5) 0.1044(5) 0.1065(4) 0.049 Uiso 1 calc R .
H20B H 0.2357(5) 0.1835(5) 0.0698(4) 0.049 Uiso 1 calc R .
C202 C 0.1779(5) 0.2085(5) 0.1522(4) 0.039(2) Uani 1 d . .
H20C H 0.1155(5) 0.2118(5) 0.1319(4) 0.047 Uiso 1 calc R .
H20D H 0.1744(5) 0.1818(5) 0.1936(4) 0.047 Uiso 1 calc R .
O203 O 0.2124(3) 0.2873(3) 0.1620(2) 0.0331(13) Uani 1 d . .
C204 C 0.1871(6) 0.3410(5) 0.1122(4) 0.041(2) Uani 1 d . .
H20E H 0.1205(6) 0.3493(5) 0.1095(4) 0.050 Uiso 1 calc R .
H20F H 0.2038(6) 0.3181(5) 0.0716(4) 0.050 Uiso 1 calc R .
C205 C 0.2343(5) 0.4187(5) 0.1242(4) 0.039(2) Uani 1 d . .
H20G H 0.2151(5) 0.4579(5) 0.0908(4) 0.047 Uiso 1 calc R .
H20H H 0.2193(5) 0.4409(5) 0.1654(4) 0.047 Uiso 1 calc R .
O206 O 0.3278(3) 0.4041(3) 0.1243(2) 0.0360(13) Uani 1 d . .
C207 C 0.3817(6) 0.4757(5) 0.1279(4) 0.052(2) Uani 1 d . .
H20I H 0.3518(6) 0.5173(5) 0.1003(4) 0.062 Uiso 1 calc R .
H20J H 0.4418(6) 0.4641(5) 0.1121(4) 0.062 Uiso 1 calc R .
C208 C 0.3942(6) 0.5066(5) 0.1924(4) 0.049(2) Uani 1 d . .
H20K H 0.3343(6) 0.5230(5) 0.2063(4) 0.059 Uiso 1 calc R .
H20L H 0.4329(6) 0.5552(5) 0.1925(4) 0.059 Uiso 1 calc R .
N209 N 0.4361(5) 0.4482(4) 0.2388(3) 0.046(2) Uani 1 d . .
C210 C 0.5366(8) 0.4527(7) 0.2408(8) 0.108(5) Uani 1 d . .
H21A H 0.5512(8) 0.4911(7) 0.2075(8) 0.130 Uiso 1 calc R .
H21B H 0.5565(8) 0.4782(7) 0.2816(8) 0.130 Uiso 1 calc R .
C211 C 0.5877(8) 0.3926(13) 0.2352(10) 0.177(10) Uani 1 d . .
H21C H 0.6067(8) 0.3736(13) 0.2783(10) 0.213 Uiso 1 calc R .
H21D H 0.6431(8) 0.4120(13) 0.2165(10) 0.213 Uiso 1 calc R .
O212 O 0.5566(4) 0.3253(5) 0.2002(3) 0.070(2) Uani 1 d . .
C213 C 0.6004(5) 0.3138(6) 0.1455(4) 0.049(2) Uani 1 d . .
H21E H 0.6662(5) 0.3054(6) 0.1559(4) 0.059 Uiso 1 calc R .
H21F H 0.5926(5) 0.3616(6) 0.1180(4) 0.059 Uiso 1 calc R .
C214 C 0.5606(6) 0.2428(6) 0.1133(5) 0.066(3) Uani 1 d . .
H21G H 0.5927(6) 0.2311(6) 0.0751(5) 0.079 Uiso 1 calc R .
H21H H 0.5664(6) 0.1955(6) 0.1415(5) 0.079 Uiso 1 calc R .
O215 O 0.4666(3) 0.2591(3) 0.0962(2) 0.0394(13) Uani 1 d . .
C216 C 0.4220(6) 0.2008(5) 0.0563(4) 0.043(2) Uani 1 d . .
H21I H 0.4634(6) 0.1834(5) 0.0243(4) 0.052 Uiso 1 calc R .
H21J H 0.3679(6) 0.2256(5) 0.0338(4) 0.052 Uiso 1 calc R .
C217 C 0.3928(6) 0.1283(5) 0.0922(4) 0.049(2) Uani 1 d . .
H21K H 0.3631(6) 0.0892(5) 0.0623(4) 0.059 Uiso 1 calc R .
H21L H 0.4470(6) 0.1020(5) 0.1133(4) 0.059 Uiso 1 calc R .
C218 C 0.3344(6) 0.0926(5) 0.1916(4) 0.047(2) Uani 1 d . .
H21M H 0.3385(6) 0.0376(5) 0.1742(4) 0.056 Uiso 1 calc R .
H21N H 0.2781(6) 0.0958(5) 0.2141(4) 0.056 Uiso 1 calc R .
C219 C 0.4160(5) 0.1079(5) 0.2381(4) 0.049(2) Uani 1 d . .
H21O H 0.4175(5) 0.0665(5) 0.2716(4) 0.059 Uiso 1 calc R .
H21P H 0.4722(5) 0.1025(5) 0.2158(4) 0.059 Uiso 1 calc R .
O220 O 0.4145(4) 0.1848(4) 0.2663(2) 0.0432(15) Uani 1 d . .
C221 C 0.3559(8) 0.1903(7) 0.3168(5) 0.080(4) Uani 1 d . .
H22A H 0.3754(8) 0.1515(7) 0.3504(5) 0.096 Uiso 1 calc R .
H22B H 0.2929(8) 0.1770(7) 0.3011(5) 0.096 Uiso 1 calc R .
C222 C 0.3591(6) 0.2703(8) 0.3418(4) 0.072(3) Uani 1 d . .
H22C H 0.3182(6) 0.2744(8) 0.3765(4) 0.086 Uiso 1 calc R .
H22D H 0.4216(6) 0.2825(8) 0.3592(4) 0.086 Uiso 1 calc R .
O223 O 0.3329(4) 0.3261(4) 0.2950(3) 0.051(2) Uani 1 d . .
C224 C 0.3329(11) 0.4086(9) 0.3127(8) 0.164(9) Uani 1 d . .
H22E H 0.2767(11) 0.4331(9) 0.2929(8) 0.197 Uiso 1 calc R .
H22F H 0.3284(11) 0.4108(9) 0.3590(8) 0.197 Uiso 1 calc R .
C225 C 0.4021(11) 0.4553(7) 0.2992(5) 0.095(5) Uani 1 d . .
H22G H 0.4530(11) 0.4447(7) 0.3310(5) 0.115 Uiso 1 calc R .
H22H H 0.3834(11) 0.5119(7) 0.3046(5) 0.115 Uiso 1 calc R .
N300 N 0.9463(5) 0.0421(4) 0.0713(3) 0.051(2) Uani 1 d . .
H30A H 0.9192(5) 0.0853(4) 0.0526(3) 0.062 Uiso 1 d R .
H30B H 0.9406(5) 0.0326(4) 0.1125(3) 0.062 Uiso 1 d R .
C301 C 0.9978(6) -0.0120(5) 0.0340(4) 0.042(2) Uani 1 d . .
H30C H 0.9705(6) -0.0663(5) 0.0355(4) 0.050 Uiso 1 calc R .
H30D H 1.0605(6) -0.0157(5) 0.0538(4) 0.050 Uiso 1 calc R .
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 Se2 133.44(3) . . ?
Se1 Tl1 Se3 129.90(3) . . ?
Se2 Tl1 Se3 96.58(2) . . ?
Se1 Tl1 Tl2 173.69(2) . . ?
Se2 Tl1 Tl2 48.55(2) . . ?
Se3 Tl1 Tl2 48.25(2) . . ?
Se4 Tl2 Se4 96.10(3) . 3_765 ?
Se4 Tl2 Se3 118.71(3) . . ?
Se4 Tl2 Se3 117.75(2) 3_765 . ?
Se4 Tl2 Se2 116.50(3) . . ?
Se4 Tl2 Se2 115.91(3) 3_765 . ?
Se3 Tl2 Se2 93.62(2) . . ?
Se4 Tl2 Tl2 48.15(2) . 3_765 ?
Se4 Tl2 Tl2 47.95(2) 3_765 3_765 ?
Se3 Tl2 Tl2 135.04(2) . 3_765 ?
Se2 Tl2 Tl2 131.34(2) . 3_765 ?
Se4 Tl2 Tl1 136.15(2) . . ?
Se4 Tl2 Tl1 127.69(2) 3_765 . ?
Se3 Tl2 Tl1 47.14(2) . . ?
Se2 Tl2 Tl1 46.68(2) . . ?
Tl2 Tl2 Tl1 175.187(15) 3_765 . ?
Tl1 Se2 Tl2 84.77(2) . . ?
Tl1 Se3 Tl2 84.61(2) . . ?
Tl2 Se4 Tl2 83.90(3) . 3_765 ?
O120 Na1 O103 102.4(2) . . ?
O120 Na1 O112 159.3(2) . . ?
O103 Na1 O112 96.9(2) . . ?
O120 Na1 O123 65.5(2) . . ?
O103 Na1 O123 155.9(2) . . ?
O112 Na1 O123 99.0(2) . . ?
O120 Na1 O115 102.7(2) . . ?
O103 Na1 O115 108.1(2) . . ?
O112 Na1 O115 63.5(2) . . ?
O123 Na1 O115 95.2(2) . . ?
O120 Na1 N100 66.1(2) . . ?
O103 Na1 N100 66.7(2) . . ?
O112 Na1 N100 116.0(2) . . ?
O123 Na1 N100 120.7(2) . . ?
O115 Na1 N100 64.8(2) . . ?
O120 Na1 O106 91.5(2) . . ?
O103 Na1 O106 62.4(2) . . ?
O112 Na1 O106 104.3(2) . . ?
O123 Na1 O106 96.1(2) . . ?
O115 Na1 O106 164.6(2) . . ?
N100 Na1 O106 117.3(2) . . ?
O120 Na1 N109 115.6(2) . . ?
O103 Na1 N109 111.1(2) . . ?
O112 Na1 N109 63.1(2) . . ?
O123 Na1 N109 61.6(2) . . ?
O115 Na1 N109 115.8(2) . . ?
N100 Na1 N109 177.7(2) . . ?
O106 Na1 N109 61.5(2) . . ?
C118 N100 C117 110.3(6) . . ?
C118 N100 C101 110.5(7) . . ?
C117 N100 C101 112.6(7) . . ?
C118 N100 Na1 107.7(5) . . ?
C117 N100 Na1 110.1(4) . . ?
C101 N100 Na1 105.5(5) . . ?
N100 C101 C102 113.3(8) . . ?
N100 C101 H10A 108.9(5) . . ?
C102 C101 H10A 108.9(7) . . ?
N100 C101 H10B 108.9(4) . . ?
C102 C101 H10B 108.9(6) . . ?
H10A C101 H10B 107.7 . . ?
O103 C102 C101 108.8(9) . . ?
O103 C102 H10C 109.9(8) . . ?
C101 C102 H10C 109.9(7) . . ?
O103 C102 H10D 109.9(5) . . ?
C101 C102 H10D 109.9(6) . . ?
H10C C102 H10D 108.3 . . ?
C104 O103 C102 108.9(9) . . ?
C104 O103 Na1 119.3(5) . . ?
C102 O103 Na1 118.4(5) . . ?
C105 C104 O103 109.8(7) . . ?
C105 C104 H10E 109.7(6) . . ?
O103 C104 H10E 109.7(5) . . ?
C105 C104 H10F 109.7(5) . . ?
O103 C104 H10F 109.7(5) . . ?
H10E C104 H10F 108.2 . . ?
O106 C105 C104 108.8(8) . . ?
O106 C105 H10G 109.9(5) . . ?
C104 C105 H10G 109.9(6) . . ?
O106 C105 H10H 109.9(5) . . ?
C104 C105 H10H 109.9(6) . . ?
H10G C105 H10H 108.3 . . ?
C105 O106 C107 111.5(7) . . ?
C105 O106 Na1 105.2(5) . . ?
C107 O106 Na1 118.9(4) . . ?
O106 C107 C108 113.2(8) . . ?
O106 C107 H10I 108.9(4) . . ?
C108 C107 H10I 108.9(5) . . ?
O106 C107 H10J 108.9(4) . . ?
C108 C107 H10J 108.9(6) . . ?
H10I C107 H10J 107.7 . . ?
N109 C108 C107 112.6(7) . . ?
N109 C108 H10K 109.1(5) . . ?
C107 C108 H10K 109.1(5) . . ?
N109 C108 H10L 109.1(5) . . ?
C107 C108 H10L 109.1(6) . . ?
H10K C108 H10L 107.8 . . ?
C125 N109 C110 112.7(7) . . ?
C125 N109 C108 109.5(7) . . ?
C110 N109 C108 110.9(7) . . ?
C125 N109 Na1 108.7(4) . . ?
C110 N109 Na1 105.9(5) . . ?
C108 N109 Na1 109.1(5) . . ?
N109 C110 C111 113.6(7) . . ?
N109 C110 H11A 108.9(4) . . ?
C111 C110 H11A 108.9(5) . . ?
N109 C110 H11B 108.9(5) . . ?
C111 C110 H11B 108.9(5) . . ?
H11A C110 H11B 107.7 . . ?
O112 C111 C110 113.1(7) . . ?
O112 C111 H11C 109.0(4) . . ?
C110 C111 H11C 109.0(5) . . ?
O112 C111 H11D 109.0(4) . . ?
C110 C111 H11D 109.0(5) . . ?
H11C C111 H11D 107.8 . . ?
C111 O112 C113 113.2(6) . . ?
C111 O112 Na1 118.5(5) . . ?
C113 O112 Na1 106.3(4) . . ?
O112 C113 C114 107.7(6) . . ?
O112 C113 H11E 110.2(4) . . ?
C114 C113 H11E 110.2(5) . . ?
O112 C113 H11F 110.2(4) . . ?
C114 C113 H11F 110.2(5) . . ?
H11E C113 H11F 108.5 . . ?
O115 C114 C113 107.4(7) . . ?
O115 C114 H11G 110.2(4) . . ?
C113 C114 H11G 110.2(4) . . ?
O115 C114 H11H 110.2(4) . . ?
C113 C114 H11H 110.2(5) . . ?
H11G C114 H11H 108.5 . . ?
C116 O115 C114 113.5(6) . . ?
C116 O115 Na1 118.6(4) . . ?
C114 O115 Na1 117.2(4) . . ?
O115 C116 C117 110.1(7) . . ?
O115 C116 H11I 109.6(5) . . ?
C117 C116 H11I 109.6(6) . . ?
O115 C116 H11J 109.6(5) . . ?
C117 C116 H11J 109.6(5) . . ?
H11I C116 H11J 108.2 . . ?
N100 C117 C116 113.6(7) . . ?
N100 C117 H11K 108.8(5) . . ?
C116 C117 H11K 108.8(6) . . ?
N100 C117 H11L 108.8(4) . . ?
C116 C117 H11L 108.8(5) . . ?
H11K C117 H11L 107.7 . . ?
N100 C118 C119 113.1(6) . . ?
N100 C118 H11M 109.0(4) . . ?
C119 C118 H11M 109.0(5) . . ?
N100 C118 H11N 109.0(4) . . ?
C119 C118 H11N 109.0(4) . . ?
H11M C118 H11N 107.8 . . ?
O120 C119 C118 108.7(6) . . ?
O120 C119 H11O 109.9(4) . . ?
C118 C119 H11O 109.9(5) . . ?
O120 C119 H11P 109.9(4) . . ?
C118 C119 H11P 109.9(4) . . ?
H11O C119 H11P 108.3 . . ?
C119 O120 C121 111.7(5) . . ?
C119 O120 Na1 121.4(4) . . ?
C121 O120 Na1 118.3(4) . . ?
O120 C121 C122 109.2(6) . . ?
O120 C121 H12A 109.8(4) . . ?
C122 C121 H12A 109.8(4) . . ?
O120 C121 H12B 109.8(4) . . ?
C122 C121 H12B 109.8(4) . . ?
H12A C121 H12B 108.3 . . ?
O123 C122 C121 107.9(6) . . ?
O123 C122 H12C 110.1(4) . . ?
C121 C122 H12C 110.1(4) . . ?
O123 C122 H12D 110.1(4) . . ?
C121 C122 H12D 110.1(4) . . ?
H12C C122 H12D 108.4 . . ?
C122 O123 C124 112.9(6) . . ?
C122 O123 Na1 105.1(4) . . ?
C124 O123 Na1 119.7(4) . . ?
O123 C124 C125 113.0(6) . . ?
O123 C124 H12E 109.0(4) . . ?
C125 C124 H12E 109.0(5) . . ?
O123 C124 H12F 109.0(4) . . ?
C125 C124 H12F 109.0(5) . . ?
H12E C124 H12F 107.8 . . ?
N109 C125 C124 110.8(7) . . ?
N109 C125 H12G 109.5(4) . . ?
C124 C125 H12G 109.5(4) . . ?
N109 C125 H12H 109.5(4) . . ?
C124 C125 H12H 109.5(5) . . ?
H12G C125 H12H 108.1 . . ?
O206 Na2 O223 105.5(2) . . ?
O206 Na2 O220 168.0(2) . . ?
O223 Na2 O220 67.2(2) . . ?
O206 Na2 O215 83.5(2) . . ?
O223 Na2 O215 169.4(2) . . ?
O220 Na2 O215 104.9(2) . . ?
O206 Na2 O212 103.2(2) . . ?
O223 Na2 O212 106.2(2) . . ?
O220 Na2 O212 88.2(2) . . ?
O215 Na2 O212 65.5(2) . . ?
O206 Na2 O203 66.4(2) . . ?
O223 Na2 O203 81.2(2) . . ?
O220 Na2 O203 102.4(2) . . ?
O215 Na2 O203 108.0(2) . . ?
O212 Na2 O203 168.9(2) . . ?
O206 Na2 N209 68.0(2) . . ?
O223 Na2 N209 65.9(2) . . ?
O220 Na2 N209 114.8(2) . . ?
O215 Na2 N209 113.7(2) . . ?
O212 Na2 N209 65.1(2) . . ?
O203 Na2 N209 112.1(2) . . ?
O206 Na2 N200 109.6(2) . . ?
O223 Na2 N200 114.1(2) . . ?
O220 Na2 N200 67.3(2) . . ?
O215 Na2 N200 66.9(2) . . ?
O212 Na2 N200 117.2(2) . . ?
O203 Na2 N200 65.3(2) . . ?
N209 Na2 N200 177.2(2) . . ?
C218 N200 C217 110.8(6) . . ?
C218 N200 C201 111.2(6) . . ?
C217 N200 C201 111.8(7) . . ?
C218 N200 Na2 106.9(5) . . ?
C217 N200 Na2 107.0(4) . . ?
C201 N200 Na2 108.9(4) . . ?
N200 C201 C202 112.0(7) . . ?
N200 C201 H20A 109.2(4) . . ?
C202 C201 H20A 109.2(4) . . ?
N200 C201 H20B 109.2(4) . . ?
C202 C201 H20B 109.2(4) . . ?
H20A C201 H20B 107.9 . . ?
O203 C202 C201 112.8(6) . . ?
O203 C202 H20C 109.0(4) . . ?
C201 C202 H20C 109.0(4) . . ?
O203 C202 H20D 109.0(4) . . ?
C201 C202 H20D 109.0(4) . . ?
H20C C202 H20D 107.8 . . ?
C204 O203 C202 113.7(6) . . ?
C204 O203 Na2 109.7(4) . . ?
C202 O203 Na2 115.9(4) . . ?
O203 C204 C205 109.0(7) . . ?
O203 C204 H20E 109.9(4) . . ?
C205 C204 H20E 109.9(4) . . ?
O203 C204 H20F 109.9(4) . . ?
C205 C204 H20F 109.9(4) . . ?
H20E C204 H20F 108.3 . . ?
O206 C205 C204 107.5(6) . . ?
O206 C205 H20G 110.2(4) . . ?
C204 C205 H20G 110.2(5) . . ?
O206 C205 H20H 110.2(4) . . ?
C204 C205 H20H 110.2(4) . . ?
H20G C205 H20H 108.5 . . ?
C205 O206 C207 113.6(6) . . ?
C205 O206 Na2 116.4(4) . . ?
C207 O206 Na2 114.0(5) . . ?
O206 C207 C208 111.9(7) . . ?
O206 C207 H20I 109.2(4) . . ?
C208 C207 H20I 109.2(5) . . ?
O206 C207 H20J 109.2(4) . . ?
C208 C207 H20J 109.2(5) . . ?
H20I C207 H20J 107.9 . . ?
C207 C208 N209 114.2(7) . . ?
C207 C208 H20K 108.7(5) . . ?
N209 C208 H20K 108.7(4) . . ?
C207 C208 H20L 108.7(5) . . ?
N209 C208 H20L 108.7(4) . . ?
H20K C208 H20L 107.6 . . ?
C225 N209 C210 112.9(11) . . ?
C225 N209 C208 112.9(8) . . ?
C210 N209 C208 110.7(8) . . ?
C225 N209 Na2 107.8(6) . . ?
C210 N209 Na2 107.0(6) . . ?
C208 N209 Na2 105.1(5) . . ?
C211 C210 N209 124.1(11) . . ?
C211 C210 H21A 106.3(14) . . ?
N209 C210 H21A 106.3(6) . . ?
C211 C210 H21B 106.3(11) . . ?
N209 C210 H21B 106.3(7) . . ?
H21A C210 H21B 106.4 . . ?
C210 C211 O212 120.4(13) . . ?
C210 C211 H21C 107.2(13) . . ?
O212 C211 H21C 107.2(11) . . ?
C210 C211 H21D 107.2(11) . . ?
O212 C211 H21D 107.2(7) . . ?
H21C C211 H21D 106.8 . . ?
C213 O212 C211 113.6(9) . . ?
C213 O212 Na2 115.4(5) . . ?
C211 O212 Na2 117.8(6) . . ?
O212 C213 C214 107.9(7) . . ?
O212 C213 H21E 110.1(5) . . ?
C214 C213 H21E 110.1(5) . . ?
O212 C213 H21F 110.1(5) . . ?
C214 C213 H21F 110.1(6) . . ?
H21E C213 H21F 108.4 . . ?
O215 C214 C213 108.3(7) . . ?
O215 C214 H21G 110.0(4) . . ?
C213 C214 H21G 110.0(5) . . ?
O215 C214 H21H 110.0(5) . . ?
C213 C214 H21H 110.0(6) . . ?
H21G C214 H21H 108.4 . . ?
C216 O215 C214 114.9(6) . . ?
C216 O215 Na2 115.7(4) . . ?
C214 O215 Na2 110.6(5) . . ?
O215 C216 C217 112.5(6) . . ?
O215 C216 H21I 109.1(4) . . ?
C217 C216 H21I 109.1(4) . . ?
O215 C216 H21J 109.1(4) . . ?
C217 C216 H21J 109.1(5) . . ?
H21I C216 H21J 107.8 . . ?
N200 C217 C216 111.8(6) . . ?
N200 C217 H21K 109.3(4) . . ?
C216 C217 H21K 109.3(5) . . ?
N200 C217 H21L 109.3(5) . . ?
C216 C217 H21L 109.3(5) . . ?
H21K C217 H21L 107.9 . . ?
N200 C218 C219 112.0(7) . . ?
N200 C218 H21M 109.2(4) . . ?
C219 C218 H21M 109.2(5) . . ?
N200 C218 H21N 109.2(4) . . ?
C219 C218 H21N 109.2(4) . . ?
H21M C218 H21N 107.9 . . ?
O220 C219 C218 113.0(6) . . ?
O220 C219 H21O 109.0(4) . . ?
C218 C219 H21O 109.0(4) . . ?
O220 C219 H21P 109.0(4) . . ?
C218 C219 H21P 109.0(4) . . ?
H21O C219 H21P 107.8 . . ?
C219 O220 C221 113.9(7) . . ?
C219 O220 Na2 114.8(4) . . ?
C221 O220 Na2 110.7(5) . . ?
O220 C221 C222 109.4(9) . . ?
O220 C221 H22A 109.8(4) . . ?
C222 C221 H22A 109.8(6) . . ?
O220 C221 H22B 109.8(6) . . ?
C222 C221 H22B 109.8(6) . . ?
H22A C221 H22B 108.2 . . ?
O223 C222 C221 110.8(7) . . ?
O223 C222 H22C 109.5(4) . . ?
C221 C222 H22C 109.5(5) . . ?
O223 C222 H22D 109.5(5) . . ?
C221 C222 H22D 109.5(6) . . ?
H22C C222 H22D 108.1 . . ?
C222 O223 C224 117.3(11) . . ?
C222 O223 Na2 115.2(5) . . ?
C224 O223 Na2 115.5(7) . . ?
C225 C224 O223 119.3(10) . . ?
C225 C224 H22E 107.5(11) . . ?
O223 C224 H22E 107.5(9) . . ?
C225 C224 H22F 107.5(9) . . ?
O223 C224 H22F 107.5(7) . . ?
H22E C224 H22F 107.0 . . ?
C224 C225 N209 118.4(11) . . ?
C224 C225 H22G 107.7(11) . . ?
N209 C225 H22G 107.7(7) . . ?
C224 C225 H22H 107.7(8) . . ?
N209 C225 H22H 107.7(5) . . ?
H22G C225 H22H 107.1 . . ?
C301 N300 H30A 119.3(4) . . ?
C301 N300 H30B 120.7(4) . . ?
H30A N300 H30B 120.0 . . ?
N300 C301 C301 114.9(8) . 3_755 ?
N300 C301 H30C 108.5(4) . . ?
C301 C301 H30C 108.5(6) 3_755 . ?
N300 C301 H30D 108.5(4) . . ?
C301 C301 H30D 108.5(6) 3_755 . ?
H30C C301 H30D 107.5 . . ?
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 2.4653(8) . ?
Tl1 Se2 2.5965(9) . ?
Tl1 Se3 2.6167(9) . ?
Tl1 Tl2 3.5538(6) . ?
Tl2 Se4 2.6341(9) . ?
Tl2 Se4 2.6426(9) 3_765 ?
Tl2 Se3 2.6632(9) . ?
Tl2 Se2 2.6748(9) . ?
Tl2 Tl2 3.5275(8) 3_765 ?
Se4 Tl2 2.6426(9) 3_765 ?
Na1 O120 2.475(5) . ?
Na1 O103 2.516(6) . ?
Na1 O112 2.558(6) . ?
Na1 O123 2.589(5) . ?
Na1 O115 2.602(6) . ?
Na1 N100 2.657(6) . ?
Na1 O106 2.729(6) . ?
Na1 N109 3.018(7) . ?
N100 C118 1.443(10) . ?
N100 C117 1.463(10) . ?
N100 C101 1.467(10) . ?
C101 C102 1.47(2) . ?
C101 H10A 0.99 . ?
C101 H10B 0.99 . ?
C102 O103 1.442(11) . ?
C102 H10C 0.99 . ?
C102 H10D 0.99 . ?
O103 C104 1.406(12) . ?
C104 C105 1.400(13) . ?
C104 H10E 0.99 . ?
C104 H10F 0.99 . ?
C105 O106 1.398(10) . ?
C105 H10G 0.99 . ?
C105 H10H 0.99 . ?
O106 C107 1.422(10) . ?
C107 C108 1.514(11) . ?
C107 H10I 0.99 . ?
C107 H10J 0.99 . ?
C108 N109 1.471(10) . ?
C108 H10K 0.99 . ?
C108 H10L 0.99 . ?
N109 C125 1.456(11) . ?
N109 C110 1.465(10) . ?
C110 C111 1.494(12) . ?
C110 H11A 0.99 . ?
C110 H11B 0.99 . ?
C111 O112 1.420(10) . ?
C111 H11C 0.99 . ?
C111 H11D 0.99 . ?
O112 C113 1.432(8) . ?
C113 C114 1.487(10) . ?
C113 H11E 0.99 . ?
C113 H11F 0.99 . ?
C114 O115 1.423(9) . ?
C114 H11G 0.99 . ?
C114 H11H 0.99 . ?
O115 C116 1.420(8) . ?
C116 C117 1.465(12) . ?
C116 H11I 0.99 . ?
C116 H11J 0.99 . ?
C117 H11K 0.99 . ?
C117 H11L 0.99 . ?
C118 C119 1.511(11) . ?
C118 H11M 0.99 . ?
C118 H11N 0.99 . ?
C119 O120 1.412(8) . ?
C119 H11O 0.99 . ?
C119 H11P 0.99 . ?
O120 C121 1.415(8) . ?
C121 C122 1.495(10) . ?
C121 H12A 0.99 . ?
C121 H12B 0.99 . ?
C122 O123 1.416(9) . ?
C122 H12C 0.99 . ?
C122 H12D 0.99 . ?
O123 C124 1.427(8) . ?
C124 C125 1.504(11) . ?
C124 H12E 0.99 . ?
C124 H12F 0.99 . ?
C125 H12G 0.99 . ?
C125 H12H 0.99 . ?
Na2 O206 2.387(6) . ?
Na2 O223 2.449(6) . ?
Na2 O220 2.487(6) . ?
Na2 O215 2.493(5) . ?
Na2 O212 2.544(7) . ?
Na2 O203 2.607(6) . ?
Na2 N209 2.775(7) . ?
Na2 N200 2.795(7) . ?
N200 C218 1.451(9) . ?
N200 C217 1.479(9) . ?
N200 C201 1.482(10) . ?
C201 C202 1.495(10) . ?
C201 H20A 0.99 . ?
C201 H20B 0.99 . ?
C202 O203 1.417(9) . ?
C202 H20C 0.99 . ?
C202 H20D 0.99 . ?
O203 C204 1.414(9) . ?
C204 C205 1.481(11) . ?
C204 H20E 0.99 . ?
C204 H20F 0.99 . ?
C205 O206 1.403(8) . ?
C205 H20G 0.99 . ?
C205 H20H 0.99 . ?
O206 C207 1.430(9) . ?
C207 C208 1.465(12) . ?
C207 H20I 0.99 . ?
C207 H20J 0.99 . ?
C208 N209 1.485(11) . ?
C208 H20K 0.99 . ?
C208 H20L 0.99 . ?
N209 C225 1.417(11) . ?
N209 C210 1.484(13) . ?
C210 C211 1.26(2) . ?
C210 H21A 0.99 . ?
C210 H21B 0.99 . ?
C211 O212 1.402(15) . ?
C211 H21C 0.99 . ?
C211 H21D 0.99 . ?
O212 C213 1.384(10) . ?
C213 C214 1.466(13) . ?
C213 H21E 0.99 . ?
C213 H21F 0.99 . ?
C214 O215 1.434(9) . ?
C214 H21G 0.99 . ?
C214 H21H 0.99 . ?
O215 C216 1.418(9) . ?
C216 C217 1.508(10) . ?
C216 H21I 0.99 . ?
C216 H21J 0.99 . ?
C217 H21K 0.99 . ?
C217 H21L 0.99 . ?
C218 C219 1.524(12) . ?
C218 H21M 0.99 . ?
C218 H21N 0.99 . ?
C219 O220 1.413(10) . ?
C219 H21O 0.99 . ?
C219 H21P 0.99 . ?
O220 C221 1.429(9) . ?
C221 C222 1.433(15) . ?
C221 H22A 0.99 . ?
C221 H22B 0.99 . ?
C222 O223 1.394(12) . ?
C222 H22C 0.99 . ?
C222 H22D 0.99 . ?
O223 C224 1.422(13) . ?
C224 C225 1.332(15) . ?
C224 H22E 0.99 . ?
C224 H22F 0.99 . ?
C225 H22G 0.99 . ?
C225 H22H 0.99 . ?
N300 C301 1.451(9) . ?
N300 H30A 0.90 . ?
N300 H30B 0.90 . ?
C301 C301 1.507(15) 3_755 ?
C301 H30C 0.99 . ?
C301 H30D 0.99 . ?
