#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313053.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_4313053
loop_
_publ_author_name
'Susan E. Matthews'
'Nicholas H. Rees'
'Vitor Felix'
'Michael G. B. Drew'
'Paul D. Beer'
_publ_section_title
;
 Thallium π-Cation Complexation by Calix[4]tubes: 205Tl NMR and X-ray
 Evidence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              729
_journal_page_last               734
_journal_paper_doi               10.1021/ic025884x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C128 H184 F12 O8 P2 Tl2'
_chemical_formula_weight         2549.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.839(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.027(12)
_cell_length_b                   22.622(14)
_cell_length_c                   18.669(11)
_cell_measurement_temperature    293(2)
_cell_volume                     8137(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7332
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2632
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1009
_refine_ls_shift/su_max          0.601
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1211P)²+5.8424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                4822
_reflns_number_total             7332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025884x-2_s1.cif
_cod_data_source_block           tl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1211P)^2^+5.8424P] 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^)+(0.1211P)^2^+5.8424P] 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        8137(16)
_cod_database_code               4313053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl Tl 0.05755(3) 0.0000 0.24074(4) 0.0562(3) Uani 1 d S . .
C11 C -0.0135(5) 0.1230(5) 0.1906(6) 0.054(3) Uani 1 d . . .
C12 C 0.0067(5) 0.1326(5) 0.2687(6) 0.058(3) Uani 1 d . . .
H12 H -0.0275 0.1351 0.2938 0.070 Uiso 1 calc R . .
C13 C 0.0762(5) 0.1385(4) 0.3094(5) 0.050(2) Uani 1 d D . .
C14 C 0.1251(5) 0.1308(5) 0.2707(6) 0.055(3) Uani 1 d . . .
H14 H 0.1716 0.1310 0.2975 0.066 Uiso 1 calc R . .
C15 C 0.1090(5) 0.1227(4) 0.1927(6) 0.053(3) Uani 1 d . . .
C16 C 0.0380(5) 0.1234(4) 0.1530(6) 0.052(2) Uani 1 d . . .
C17 C 0.1662(5) 0.1132(5) 0.1555(6) 0.057(3) Uani 1 d . . .
H17A H 0.1993 0.1454 0.1690 0.068 Uiso 1 calc R . .
H17B H 0.1465 0.1144 0.1019 0.068 Uiso 1 calc R . .
C21 C 0.2050(5) 0.0538(4) 0.1769(6) 0.048(2) Uani 1 d . . .
C22 C 0.2727(6) 0.0548(5) 0.2229(7) 0.065(3) Uani 1 d . . .
H22 H 0.2953 0.0904 0.2380 0.078 Uiso 1 calc R . .
C23 C 0.3066(6) 0.0000 0.2461(10) 0.074(5) Uani 1 d SD . .
C26 C 0.1729(7) 0.0000 0.1530(8) 0.048(3) Uani 1 d S . .
C43 C -0.1664(9) 0.0000 0.2600(9) 0.098(7) Uani 1 d SD . .
C44 C -0.1493(6) 0.0528(6) 0.2340(7) 0.071(3) Uani 1 d . . .
H44 H -0.1611 0.0880 0.2532 0.085 Uiso 1 calc R . .
C45 C -0.1146(5) 0.0541(5) 0.1792(6) 0.058(3) Uani 1 d . . .
C46 C 0.0995(7) 0.0000 -0.1501(8) 0.054(4) Uani 1 d S . .
C47 C -0.0901(5) 0.1130(5) 0.1540(6) 0.063(3) Uani 1 d . . .
H47A H -0.0983 0.1127 0.1003 0.075 Uiso 1 calc R . .
H47B H -0.1167 0.1452 0.1667 0.075 Uiso 1 calc R . .
O150 O 0.0199(3) 0.1208(3) 0.0770(4) 0.0476(16) Uani 1 d . . .
C151 C 0.0035(9) 0.1749(6) 0.0388(7) 0.093(5) Uani 1 d . . .
H15A H 0.0392 0.2033 0.0619 0.111 Uiso 1 calc R . .
H15B H -0.0397 0.1892 0.0465 0.111 Uiso 1 calc R . .
O450 O 0.0612(5) 0.0000 -0.0968(5) 0.054(2) Uani 1 d S . .
O250 O 0.1056(5) 0.0000 0.1058(5) 0.052(2) Uani 1 d S . .
C251 C 0.0990(14) 0.0256(10) 0.0270(13) 0.069(7) Uani 0.50 d P . .
H25A H 0.0559 0.0473 0.0093 0.083 Uiso 0.50 calc PR . .
H25B H 0.1373 0.0522 0.0281 0.083 Uiso 0.50 calc PR . .
C451 C 0.1004(11) -0.0248(8) -0.0217(12) 0.046(5) Uani 0.50 d P . .
H45A H 0.0769 -0.0589 -0.0083 0.055 Uiso 0.50 calc PR . .
H45B H 0.1475 -0.0357 -0.0207 0.055 Uiso 0.50 calc PR . .
C100 C 0.0940(5) 0.1526(4) 0.3939(6) 0.063(3) Uani 1 d D . .
C101 C 0.0619(8) 0.1018(6) 0.4322(9) 0.124(6) Uiso 1 d D . .
H10A H 0.0130 0.0988 0.4085 0.149 Uiso 1 calc R . .
H10B H 0.0692 0.1107 0.4840 0.149 Uiso 1 calc R . .
H10C H 0.0839 0.0649 0.4272 0.149 Uiso 1 calc R . .
C103 C 0.0619(7) 0.2102(4) 0.4089(8) 0.099(5) Uiso 1 d D . .
H10D H 0.0690 0.2128 0.4623 0.119 Uiso 1 calc R . .
H10E H 0.0122 0.2068 0.3868 0.119 Uiso 1 calc R . .
C104 C 0.0842(7) 0.2694(5) 0.3836(9) 0.107(5) Uiso 1 d D . .
C102 C 0.1738(5) 0.1487(7) 0.4307(8) 0.104(5) Uiso 1 d D . .
H10D H 0.1978 0.1720 0.4025 0.125 Uiso 1 calc R . .
H10E H 0.1886 0.1083 0.4314 0.125 Uiso 1 calc R . .
H10F H 0.1843 0.1635 0.4807 0.125 Uiso 1 calc R . .
C105 C 0.0730(11) 0.2721(9) 0.2991(9) 0.172(9) Uiso 1 d D . .
H10G H 0.0960 0.3063 0.2868 0.206 Uiso 1 calc R . .
H10H H 0.0242 0.2746 0.2748 0.206 Uiso 1 calc R . .
H10I H 0.0917 0.2371 0.2827 0.206 Uiso 1 calc R . .
C106 C 0.0349(11) 0.3184(8) 0.4034(14) 0.204(11) Uiso 1 d D . .
H10J H -0.0125 0.3094 0.3784 0.245 Uiso 1 calc R . .
H10K H 0.0467 0.3564 0.3876 0.245 Uiso 1 calc R . .
H10L H 0.0410 0.3188 0.4562 0.245 Uiso 1 calc R . .
C107 C 0.1579(8) 0.2885(9) 0.4249(13) 0.182(10) Uiso 1 d D . .
H10M H 0.1697 0.2731 0.4747 0.218 Uiso 1 calc R . .
H10N H 0.1603 0.3309 0.4266 0.218 Uiso 1 calc R . .
H10O H 0.1899 0.2736 0.3992 0.218 Uiso 1 calc R . .
C200 C 0.3811(7) 0.0000 0.2966(8) 0.081(5) Uani 1 d SD . .
C201 C 0.4196(9) 0.0556(4) 0.2732(11) 0.198(11) Uiso 1 d D . .
H20A H 0.4529 0.0421 0.2483 0.238 Uiso 1 calc R . .
H20B H 0.4430 0.0774 0.3169 0.238 Uiso 1 calc R . .
H20C H 0.3861 0.0806 0.2403 0.238 Uiso 1 calc R . .
C203 C 0.3917(10) 0.0000 0.3773(9) 0.200 Uiso 1 d SD . .
H20G H 0.4214 -0.0340 0.3935 0.240 Uiso 0.50 calc PR . .
H20H H 0.4214 0.0340 0.3935 0.240 Uiso 0.50 calc PR . .
C204 C 0.3483(9) 0.0000 0.4277(10) 0.101(6) Uiso 1 d SD . .
C206 C 0.3552(13) 0.0558(4) 0.4774(12) 0.200 Uiso 1 d D . .
H20I H 0.4031 0.0672 0.4941 0.240 Uiso 1 calc R . .
H20J H 0.3383 0.0472 0.5197 0.240 Uiso 1 calc R . .
H20K H 0.3286 0.0874 0.4492 0.240 Uiso 1 calc R . .
C205 C 0.2701(9) 0.0000 0.3978(15) 0.127(9) Uiso 1 d SD . .
H20L H 0.2551 -0.0368 0.3731 0.153 Uiso 0.50 calc PR . .
H20M H 0.2560 0.0319 0.3631 0.153 Uiso 0.50 calc PR . .
H20N H 0.2495 0.0049 0.4382 0.153 Uiso 0.50 calc PR . .
C400 C -0.2031(7) 0.0000 0.3239(8) 0.077(5) Uani 1 d SD . .
C401 C -0.2046(13) -0.0694(7) 0.3503(14) 0.107(10) Uiso 0.50 d PD . .
H40A H -0.2498 -0.0857 0.3286 0.128 Uiso 0.50 calc PR . .
H40B H -0.1942 -0.0711 0.4036 0.128 Uiso 0.50 calc PR . .
H40C H -0.1706 -0.0916 0.3340 0.128 Uiso 0.50 calc PR . .
C402 C -0.1532(12) 0.0291(10) 0.3946(11) 0.127(13) Uiso 0.50 d PD . .
H40D H -0.1662 0.0169 0.4382 0.152 Uiso 0.50 calc PR . .
H40E H -0.1563 0.0714 0.3902 0.152 Uiso 0.50 calc PR . .
H40F H -0.1063 0.0169 0.3989 0.152 Uiso 0.50 calc PR . .
C403 C -0.2751(8) 0.0178(9) 0.3065(11) 0.146(15) Uiso 0.50 d PD . .
H40G H -0.2740 0.0606 0.3035 0.176 Uiso 0.50 calc PR . .
H40H H -0.2890 0.0090 0.3512 0.176 Uiso 0.50 calc PR . .
C404 C -0.3350(8) 0.0000 0.2446(11) 0.115(8) Uiso 1 d SD . .
C405 C -0.3198(14) 0.0000 0.1664(11) 0.152(11) Uiso 1 d SD . .
H40I H -0.3179 0.0400 0.1499 0.182 Uiso 0.50 calc PR . .
H40J H -0.3560 -0.0209 0.1312 0.182 Uiso 0.50 calc PR . .
H40K H -0.2761 -0.0191 0.1703 0.182 Uiso 0.50 calc PR . .
C406 C -0.3845(9) -0.0548(4) 0.2436(15) 0.226(13) Uiso 1 d D . .
H40L H -0.3745 -0.0852 0.2121 0.271 Uiso 1 calc R . .
H40M H -0.4320 -0.0426 0.2249 0.271 Uiso 1 calc R . .
H40N H -0.3769 -0.0699 0.2933 0.271 Uiso 1 calc R . .
P1 P 0.3200(6) 0.2553(7) 0.3066(11) 0.170(6) Uani 0.25 d PD A 1
F11 F 0.3877(19) 0.289(3) 0.318(3) 0.261(15) Uiso 0.25 d PD A 1
F12 F 0.251(2) 0.222(3) 0.295(3) 0.261(15) Uiso 0.25 d PD A 1
F13 F 0.345(3) 0.2071(19) 0.262(3) 0.261(15) Uiso 0.25 d PD A 1
F14 F 0.293(3) 0.3030(19) 0.351(3) 0.261(15) Uiso 0.25 d PD A 1
F15 F 0.288(3) 0.290(2) 0.234(2) 0.261(15) Uiso 0.25 d PD A 1
F16 F 0.349(3) 0.221(2) 0.379(2) 0.261(15) Uiso 0.25 d PD A 1
P2 P 0.3200(6) 0.2553(7) 0.3066(11) 0.170(6) Uani 0.25 d PD B 2
F21 F 0.326(3) 0.272(3) 0.3881(16) 0.8(2) Uani 0.25 d PD B 2
F22 F 0.316(3) 0.238(3) 0.2257(18) 0.31(2) Uiso 0.25 d PD B 2
F23 F 0.345(4) 0.3172(15) 0.293(4) 0.31(2) Uiso 0.25 d PD B 2
F24 F 0.296(4) 0.1928(15) 0.321(4) 0.31(2) Uiso 0.25 d PD B 2
F25 F 0.3961(16) 0.234(3) 0.331(3) 0.31(2) Uiso 0.25 d PD B 2
F26 F 0.2446(16) 0.276(3) 0.283(3) 0.31(2) Uiso 0.25 d PD B 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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O250 Tl O450 66.7(3) . 5 ?
O250 Tl C46 93.0(3) . 5 ?
O450 Tl C46 26.3(3) 5 5 ?
O250 Tl C11 88.4(2) . 6 ?
O450 Tl C11 63.87(19) 5 6 ?
C46 Tl C11 62.26(18) 5 6 ?
O250 Tl C11 88.4(2) . . ?
O450 Tl C11 63.87(19) 5 . ?
C46 Tl C11 62.26(18) 5 . ?
C11 Tl C11 124.1(4) 6 . ?
O250 Tl C15 63.2(2) . 6 ?
O450 Tl C15 89.2(2) 5 6 ?
C46 Tl C15 101.7(2) 5 6 ?
C11 Tl C15 45.4(3) 6 6 ?
C11 Tl C15 147.6(3) . 6 ?
O250 Tl C15 63.2(2) . . ?
O450 Tl C15 89.2(2) 5 . ?
C46 Tl C15 101.7(2) 5 . ?
C11 Tl C15 147.6(3) 6 . ?
C11 Tl C15 45.4(3) . . ?
C15 Tl C15 122.0(4) 6 . ?
O250 Tl C26 26.0(3) . . ?
O450 Tl C26 92.7(3) 5 . ?
C46 Tl C26 119.0(4) 5 . ?
C11 Tl C26 100.4(2) 6 . ?
C11 Tl C26 100.4(2) . . ?
C15 Tl C26 61.10(19) 6 . ?
C15 Tl C26 61.10(19) . . ?
O250 Tl C16 65.4(2) . 6 ?
O450 Tl C16 66.09(19) 5 6 ?
C46 Tl C16 76.1(2) 5 6 ?
C11 Tl C16 25.4(3) 6 6 ?
C11 Tl C16 129.4(3) . 6 ?
C15 Tl C16 25.6(3) 6 6 ?
C15 Tl C16 128.4(3) . 6 ?
C26 Tl C16 75.0(2) . 6 ?
O250 Tl C16 65.4(2) . . ?
O450 Tl C16 66.09(19) 5 . ?
C46 Tl C16 76.1(2) 5 . ?
C11 Tl C16 129.4(3) 6 . ?
C11 Tl C16 25.4(3) . . ?
C15 Tl C16 128.4(3) 6 . ?
C15 Tl C16 25.6(3) . . ?
C26 Tl C16 75.0(2) . . ?
C16 Tl C16 121.1(4) 6 . ?
O250 Tl C14 85.9(2) . 6 ?
O450 Tl C14 109.82(18) 5 6 ?
C46 Tl C14 113.75(18) 5 6 ?
C11 Tl C14 51.5(3) 6 6 ?
C11 Tl C14 172.9(3) . 6 ?
C15 Tl C14 25.5(3) 6 6 ?
C15 Tl C14 134.1(3) . 6 ?
C26 Tl C14 76.2(2) . 6 ?
C16 Tl C14 43.9(3) 6 6 ?
C16 Tl C14 150.6(3) . 6 ?
O250 Tl C14 85.9(2) . . ?
O450 Tl C14 109.82(18) 5 . ?
C46 Tl C14 113.75(18) 5 . ?
C11 Tl C14 172.9(3) 6 . ?
C11 Tl C14 51.5(3) . . ?
C15 Tl C14 134.1(3) 6 . ?
C15 Tl C14 25.5(3) . . ?
C26 Tl C14 76.2(2) . . ?
C16 Tl C14 150.6(3) 6 . ?
C16 Tl C14 43.9(3) . . ?
C14 Tl C14 132.1(4) 6 . ?
C16 C11 C12 118.1(10) . . ?
C16 C11 C47 124.7(10) . . ?
C12 C11 C47 117.2(10) . . ?
C16 C11 Tl 79.6(6) . . ?
C12 C11 Tl 81.4(6) . . ?
C47 C11 Tl 108.8(7) . . ?
C13 C12 C11 122.4(10) . . ?
C13 C12 Tl 82.3(6) . . ?
C11 C12 Tl 73.0(6) . . ?
C14 C13 C12 116.6(9) . . ?
C14 C13 C100 124.1(9) . . ?
C12 C13 C100 119.3(9) . . ?
C14 C13 Tl 72.8(6) . . ?
C12 C13 Tl 73.4(6) . . ?
C100 C13 Tl 123.3(6) . . ?
C13 C14 C15 124.2(10) . . ?
C13 C14 Tl 83.2(6) . . ?
C15 C14 Tl 74.7(6) . . ?
C16 C15 C14 116.9(10) . . ?
C16 C15 C17 122.8(10) . . ?
C14 C15 C17 120.3(9) . . ?
C16 C15 Tl 78.5(6) . . ?
C14 C15 Tl 79.8(6) . . ?
C17 C15 Tl 110.6(6) . . ?
O150 C16 C11 119.9(9) . . ?
O150 C16 C15 119.1(9) . . ?
C11 C16 C15 120.8(10) . . ?
O150 C16 Tl 116.9(6) . . ?
C11 C16 Tl 75.0(6) . . ?
C15 C16 Tl 75.9(6) . . ?
C15 C17 C21 113.2(8) . . ?
C26 C21 C22 119.8(10) . . ?
C26 C21 C17 121.4(9) . . ?
C22 C21 C17 118.8(9) . . ?
C21 C22 C23 118.5(10) . . ?
C22 C23 C22 121.2(13) 6 . ?
C22 C23 C200 119.4(6) 6 . ?
C22 C23 C200 119.4(6) . . ?
C21 C26 C21 122.0(12) 6 . ?
C21 C26 O250 119.0(6) 6 . ?
C21 C26 O250 119.0(6) . . ?
C21 C26 Tl 99.8(7) 6 . ?
C21 C26 Tl 99.8(7) . . ?
O250 C26 Tl 67.2(7) . . ?
C44 C43 C44 121.7(14) 6 . ?
C44 C43 C400 119.1(7) 6 . ?
C44 C43 C400 119.1(7) . . ?
C43 C44 C45 120.4(12) . . ?
C44 C45 C46 118.1(12) . 5 ?
C44 C45 C47 120.8(11) . . ?
C46 C45 C47 121.0(10) 5 . ?
C45 C46 C45 121.2(14) 5 2 ?
C45 C46 O450 119.2(7) 5 . ?
C45 C46 O450 119.2(7) 2 . ?
C45 C46 Tl 94.6(7) 5 5 ?
C45 C46 Tl 94.6(7) 2 5 ?
O450 C46 Tl 73.8(7) . 5 ?
C11 C47 C45 111.1(9) . . ?
C16 O150 C151 116.4(8) . . ?
O150 C151 C151 117.4(7) . 2 ?
C46 O450 C451 114.0(12) . 6 ?
C46 O450 C451 114.0(12) . . ?
C451 O450 C451 43.5(15) 6 . ?
C46 O450 Tl 79.9(7) . 5 ?
C451 O450 Tl 153.3(8) 6 5 ?
C451 O450 Tl 153.3(8) . 5 ?
C26 O250 C251 114.6(13) . 6 ?
C26 O250 C251 114.6(13) . . ?
C251 O250 C251 43.8(18) 6 . ?
C26 O250 Tl 86.9(7) . . ?
C251 O250 Tl 148.3(10) 6 . ?
C251 O250 Tl 148.3(10) . . ?
C451 C251 O250 106.6(15) . . ?
C251 C451 O450 101.1(13) . . ?
C103 C100 C13 111.9(8) . . ?
C103 C100 C102 113.8(9) . . ?
C13 C100 C102 111.0(9) . . ?
C103 C100 C101 107.3(9) . . ?
C13 C100 C101 107.5(9) . . ?
C102 C100 C101 104.8(9) . . ?
C100 C103 C104 121.6(10) . . ?
C103 C104 C107 114.6(11) . . ?
C103 C104 C105 112.4(11) . . ?
C107 C104 C105 110.9(12) . . ?
C103 C104 C106 106.6(11) . . ?
C107 C104 C106 105.0(11) . . ?
C105 C104 C106 106.5(11) . . ?
C203 C200 C23 118.5(12) . . ?
C203 C200 C201 109.7(9) . . ?
C23 C200 C201 107.1(8) . . ?
C203 C200 C201 109.7(9) . 6 ?
C23 C200 C201 107.1(8) . 6 ?
C201 C200 C201 103.8(12) . 6 ?
C204 C203 C200 136.6(16) . . ?
C203 C204 C205 120.4(15) . . ?
C203 C204 C206 114.7(9) . . ?
C205 C204 C206 97.8(13) . . ?
C403 C400 C403 32.4(17) 6 . ?
C403 C400 C43 118.5(12) 6 . ?
C403 C400 C43 118.5(12) . . ?
C403 C400 C402 132.4(15) 6 . ?
C403 C400 C402 116.1(12) . . ?
C43 C400 C402 108.5(11) . . ?
C403 C400 C402 116.1(12) 6 6 ?
C403 C400 C402 132.4(15) . 6 ?
C43 C400 C402 108.5(11) . 6 ?
C402 C400 C402 49.7(18) . 6 ?
C403 C400 C401 103.6(11) 6 6 ?
C403 C400 C401 72.8(13) . 6 ?
C43 C400 C401 106.2(9) . 6 ?
C402 C400 C401 53.7(14) . 6 ?
C402 C400 C401 102.0(12) 6 6 ?
C403 C400 C401 72.8(13) 6 . ?
C403 C400 C401 103.6(11) . . ?
C43 C400 C401 106.2(9) . . ?
C402 C400 C401 102.0(12) . . ?
C402 C400 C401 53.7(14) 6 . ?
C401 C400 C401 144.6(19) 6 . ?
C400 C403 C404 130.3(14) . . ?
C400 C403 C401 58.7(8) . 6 ?
C404 C403 C401 151.7(17) . 6 ?
C404 C404 C403 0(10) 6 . ?
C404 C404 C405 0(10) 6 . ?
C403 C404 C405 113.9(13) . . ?
C404 C404 C406 0(10) 6 . ?
C403 C404 C406 126.5(14) . . ?
C405 C404 C406 105.6(10) . . ?
C404 C404 C406 0(10) 6 6 ?
C403 C404 C406 99.6(10) . 6 ?
C405 C404 C406 105.6(10) . 6 ?
C406 C404 C406 103.1(13) . 6 ?
F11 P1 F13 91.5(12) . . ?
F11 P1 F15 90.2(12) . . ?
F13 P1 F15 90.2(12) . . ?
F11 P1 F16 91.1(12) . . ?
F13 P1 F16 90.5(12) . . ?
F15 P1 F16 178.6(15) . . ?
F11 P1 F14 90.1(12) . . ?
F13 P1 F14 178.4(15) . . ?
F15 P1 F14 89.7(12) . . ?
F16 P1 F14 89.6(12) . . ?
F11 P1 F12 179.3(15) . . ?
F13 P1 F12 89.2(12) . . ?
F15 P1 F12 89.5(12) . . ?
F16 P1 F12 89.2(12) . . ?
F14 P1 F12 89.3(12) . . ?
F26 P2 F23 90.7(12) . . ?
F26 P2 F22 90.4(12) . . ?
F23 P2 F22 90.0(12) . . ?
F26 P2 F24 90.4(12) . . ?
F23 P2 F24 178.9(16) . . ?
F22 P2 F24 90.0(12) . . ?
F26 P2 F21 90.6(12) . . ?
F23 P2 F21 90.0(12) . . ?
F22 P2 F21 179.0(15) . . ?
F24 P2 F21 89.9(12) . . ?
F26 P2 F25 180(3) . . ?
F23 P2 F25 89.2(12) . . ?
F22 P2 F25 89.7(12) . . ?
F24 P2 F25 89.7(12) . . ?
F21 P2 F25 89.3(12) . . ?
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
Tl O250 2.932(10) . ?
Tl O450 3.063(10) 5 ?
Tl C46 3.139(14) 5 ?
Tl C11 3.149(11) 6 ?
Tl C11 3.149(11) . ?
Tl C15 3.174(10) 6 ?
Tl C15 3.174(10) . ?
Tl C26 3.176(14) . ?
Tl C16 3.207(11) 6 ?
Tl C16 3.207(11) . ?
Tl C14 3.239(11) 6 ?
Tl C14 3.239(11) . ?
C11 C16 1.396(15) . ?
C11 C12 1.421(15) . ?
C11 C47 1.516(14) . ?
C12 C13 1.398(13) . ?
C13 C14 1.376(14) . ?
C13 C100 1.553(12) . ?
C14 C15 1.414(15) . ?
C15 C16 1.413(14) . ?
C15 C17 1.510(14) . ?
C16 O150 1.367(12) . ?
C17 C21 1.549(14) . ?
C21 C26 1.392(12) . ?
C21 C22 1.394(14) . ?
C22 C23 1.422(13) . ?
C23 C22 1.422(13) 6 ?
C23 C200 1.532(14) . ?
C26 C21 1.392(12) 6 ?
C26 O250 1.394(15) . ?
C43 C44 1.366(14) 6 ?
C43 C44 1.366(14) . ?
C43 C400 1.563(15) . ?
C44 C45 1.385(16) . ?
C45 C46 1.406(13) 5 ?
C45 C47 1.537(16) . ?
C46 C45 1.406(13) 5 ?
C46 C45 1.406(13) 2 ?
C46 O450 1.413(18) . ?
C46 Tl 3.139(14) 5 ?
O150 C151 1.411(13) . ?
C151 C151 1.42(3) 2 ?
O450 C451 1.52(2) 6 ?
O450 C451 1.52(2) . ?
O450 Tl 3.063(10) 5 ?
O250 C251 1.55(2) 6 ?
O250 C251 1.55(2) . ?
C251 C451 1.46(3) . ?
C100 C103 1.514(12) . ?
C100 C102 1.560(12) . ?
C100 C101 1.579(13) . ?
C103 C104 1.525(13) . ?
C104 C107 1.529(14) . ?
C104 C105 1.534(15) . ?
C104 C106 1.593(15) . ?
C200 C203 1.463(14) . ?
C200 C201 1.597(10) . ?
C200 C201 1.597(10) 6 ?
C203 C204 1.445(15) . ?
C204 C205 1.512(17) . ?
C204 C206 1.550(12) . ?
C400 C403 1.445(14) 6 ?
C400 C403 1.445(14) . ?
C400 C402 1.567(14) . ?
C400 C402 1.567(14) 6 ?
C400 C401 1.647(13) 6 ?
C400 C401 1.647(13) . ?
C403 C404 1.477(14) . ?
C403 C401 1.84(3) 6 ?
C404 C404 0.00(6) 6 ?
C404 C405 1.571(17) . ?
C404 C406 1.585(10) . ?
C404 C406 1.585(10) 6 ?
P1 F11 1.522(16) . ?
P1 F13 1.532(16) . ?
P1 F15 1.541(16) . ?
P1 F16 1.534(16) . ?
P1 F14 1.541(16) . ?
P1 F12 1.549(16) . ?
P2 F26 1.529(16) . ?
P2 F23 1.533(16) . ?
P2 F22 1.537(16) . ?
P2 F24 1.538(16) . ?
P2 F21 1.539(16) . ?
P2 F25 1.543(16) . ?
