#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:04:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178593 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/04/4070430.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_4070430
loop_
_publ_author_name
'Ahmad, S. Usman'
'Beckmann, Jens'
_publ_section_title
;
 Synthesis and Structure of Polynuclear Indoxanes and Thalloxanes
 Containing Bulkym-Terphenyl Substituents
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6893
_journal_paper_doi               10.1021/om9007967
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C96 H100 O10 Tl6'
_chemical_formula_weight         2639.98
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.26(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.301(12)
_cell_length_b                   20.80(2)
_cell_length_c                   18.082(17)
_cell_measurement_temperature    150
_cell_volume                     5108(8)
_computing_cell_refinement       'X-Area (Stoe, 2004)'
_computing_data_collection       'X-Area (Stoe, 2004)'
_computing_data_reduction        'X-Area (Stoe, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1088
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25482
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    9.478
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                5534
_reflns_number_total             9159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9007967_si_001.cif
_cod_data_source_block           publication_text
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4070430
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_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
Tl1 Tl 0.66207(4) 0.58624(2) 0.96433(3) 0.04875(16) Uani 1 1 d . . .
Tl2 Tl 0.67574(4) 0.42784(2) 0.95151(3) 0.05416(17) Uani 1 1 d . A .
Tl3 Tl 0.62865(13) 0.49541(9) 1.18359(9) 0.0857(5) Uani 0.45 1 d P A 1
Tl4 Tl 0.60045(9) 0.49033(7) 1.13205(8) 0.0698(4) Uani 0.50 1 d P A -1
C35 C 0.7944(14) 0.3248(8) 1.1261(9) 0.076(5) Uani 1 1 d . B .
C50 C 0.7919(13) 0.6781(7) 1.1093(8) 0.069(4) Uani 1 1 d . B .
C20 C 0.6713(12) 0.3438(8) 0.7943(8) 0.064(4) Uani 1 1 d . . .
C41 C 0.7892(12) 0.7043(6) 1.0297(8) 0.059(4) Uani 1 1 d . . .
C52 C 0.856(2) 0.6089(8) 1.2190(10) 0.105(8) Uani 1 1 d . B .
H52 H 0.9018 0.5786 1.2462 0.126 Uiso 1 1 calc R . .
C12 C 0.8109(13) 0.2707(7) 0.8574(10) 0.073(4) Uani 1 1 d . . .
H12 H 0.8030 0.2515 0.8094 0.088 Uiso 1 1 calc R . .
C51 C 0.8629(14) 0.6341(8) 1.1495(10) 0.075(4) Uani 1 1 d . . .
C60 C 0.6518(14) 0.6763(7) 0.8165(8) 0.065(4) Uani 1 1 d . B .
C40 C 0.7310(10) 0.6770(6) 0.9609(7) 0.047(3) Uani 1 1 d . B .
C65 C 0.5526(15) 0.6913(8) 0.7945(9) 0.080(5) Uani 1 1 d . . .
C61 C 0.6858(16) 0.6344(8) 0.7722(10) 0.080(5) Uani 1 1 d . . .
C10 C 0.7597(10) 0.3459(6) 0.9389(7) 0.052(3) Uani 1 1 d . . .
C34 C 0.8059(17) 0.3466(10) 1.2010(10) 0.094(6) Uani 1 1 d . . .
H34 H 0.7699 0.3282 1.2304 0.113 Uiso 1 1 calc R . .
C11 C 0.7484(11) 0.3212(7) 0.8639(8) 0.059(3) Uani 1 1 d . B .
C13 C 0.8847(13) 0.2496(8) 0.9235(10) 0.077(5) Uani 1 1 d . B .
H13 H 0.9277 0.2175 0.9185 0.092 Uiso 1 1 calc R . .
C30 C 0.8463(13) 0.3502(8) 1.0822(9) 0.069(4) Uani 1 1 d . . .
C44 C 0.7727(14) 0.7611(7) 0.8886(9) 0.077(5) Uani 1 1 d . B .
H44 H 0.7652 0.7823 0.8418 0.092 Uiso 1 1 calc R . .
C45 C 0.7206(11) 0.7042(6) 0.8882(8) 0.057(3) Uani 1 1 d . . .
C14 C 0.8952(13) 0.2747(7) 0.9949(10) 0.073(4) Uani 1 1 d . . .
H14 H 0.9442 0.2591 1.0382 0.088 Uiso 1 1 calc R B .
C53 C 0.783(2) 0.6284(9) 1.2474(11) 0.110(8) Uani 1 1 d . . .
C43 C 0.8357(15) 0.7871(8) 0.9575(10) 0.085(5) Uani 1 1 d . . .
H43 H 0.8723 0.8237 0.9559 0.103 Uiso 1 1 calc R B .
C25 C 0.5824(14) 0.3098(9) 0.7638(11) 0.080(5) Uani 1 1 d . . .
C15 C 0.8333(12) 0.3235(7) 1.0038(8) 0.064(4) Uani 1 1 d . B .
C22 C 0.6165(16) 0.4128(9) 0.6836(10) 0.087(5) Uani 1 1 d . . .
H22 H 0.6287 0.4483 0.6567 0.104 Uiso 1 1 calc R . .
C55 C 0.7205(15) 0.6963(8) 1.1407(10) 0.079(5) Uani 1 1 d . . .
C31 C 0.9163(15) 0.3995(9) 1.1122(10) 0.086(5) Uani 1 1 d . B .
C42 C 0.8434(13) 0.7591(8) 1.0261(9) 0.075(5) Uani 1 1 d . B .
H42 H 0.8855 0.7765 1.0718 0.090 Uiso 1 1 calc R . .
C23 C 0.5275(17) 0.3792(10) 0.6552(11) 0.092(6) Uani 1 1 d . . .
C21 C 0.6858(13) 0.3930(9) 0.7516(10) 0.078(5) Uani 1 1 d . . .
C32 C 0.919(2) 0.4199(12) 1.1861(11) 0.122(9) Uani 1 1 d . . .
H32 H 0.9600 0.4546 1.2066 0.146 Uiso 1 1 calc R B .
C33 C 0.870(2) 0.3947(12) 1.2308(10) 0.116(9) Uani 1 1 d . B .
C24 C 0.5131(14) 0.3299(11) 0.6961(10) 0.091(6) Uani 1 1 d . . .
H24 H 0.4537 0.3078 0.6785 0.110 Uiso 1 1 calc R . .
C54 C 0.718(2) 0.6715(10) 1.2094(12) 0.115(8) Uani 1 1 d . B .
H54 H 0.6689 0.6850 1.2299 0.138 Uiso 1 1 calc R . .
C62 C 0.619(2) 0.6056(8) 0.7098(11) 0.101(7) Uani 1 1 d . . .
H62 H 0.6418 0.5776 0.6793 0.121 Uiso 1 1 calc R . .
C36 C 0.9711(16) 0.4282(10) 1.0646(11) 0.105(7) Uani 1 1 d . . .
H36A H 0.9565 0.4054 1.0161 0.158 Uiso 1 1 calc R B .
H36B H 1.0404 0.4255 1.0918 0.158 Uiso 1 1 calc R . .
H36C H 0.9524 0.4724 1.0546 0.158 Uiso 1 1 calc R . .
C63 C 0.520(2) 0.6160(9) 0.6901(11) 0.109(8) Uani 1 1 d . . .
C26 C 0.7852(15) 0.4300(11) 0.7736(11) 0.111(7) Uani 1 1 d . . .
H26A H 0.7815 0.4634 0.7361 0.167 Uiso 1 1 calc R . .
H26B H 0.8373 0.4008 0.7738 0.167 Uiso 1 1 calc R . .
H26C H 0.7984 0.4487 0.8244 0.167 Uiso 1 1 calc R . .
C64 C 0.4869(16) 0.6596(9) 0.7315(9) 0.091(6) Uani 1 1 d . . .
H64 H 0.4199 0.6686 0.7179 0.110 Uiso 1 1 calc R . .
C66 C 0.7956(19) 0.6191(10) 0.7915(11) 0.111(8) Uani 1 1 d . . .
H66A H 0.8048 0.5886 0.7546 0.167 Uiso 1 1 calc R . .
H66B H 0.8197 0.6013 0.8430 0.167 Uiso 1 1 calc R . .
H66C H 0.8310 0.6578 0.7891 0.167 Uiso 1 1 calc R . .
C38 C 0.7209(16) 0.2721(9) 1.0959(10) 0.096(6) Uani 1 1 d . . .
H38A H 0.6917 0.2605 1.1352 0.144 Uiso 1 1 calc R B .
H38B H 0.7534 0.2353 1.0832 0.144 Uiso 1 1 calc R . .
H38C H 0.6706 0.2867 1.0502 0.144 Uiso 1 1 calc R . .
C68 C 0.5119(17) 0.7364(11) 0.8377(13) 0.113(7) Uani 1 1 d . . .
H68A H 0.4422 0.7401 0.8129 0.170 Uiso 1 1 calc R . .
H68B H 0.5422 0.7777 0.8388 0.170 Uiso 1 1 calc R . .
H68C H 0.5244 0.7211 0.8900 0.170 Uiso 1 1 calc R . .
C58 C 0.779(3) 0.6001(13) 1.3258(13) 0.171(14) Uani 1 1 d . B .
H58A H 0.8309 0.5695 1.3450 0.256 Uiso 1 1 calc R . .
H58B H 0.7164 0.5791 1.3179 0.256 Uiso 1 1 calc R . .
H58C H 0.7860 0.6341 1.3631 0.256 Uiso 1 1 calc R . .
O5 O 0.5272(13) 0.3934(9) 1.0185(13) 0.058(6) Uani 0.50 1 d P . 1
O6 O 0.5139(12) 0.6006(8) 1.0343(14) 0.053(5) Uani 0.50 1 d P . 1
O2 O 0.6143(14) 0.5746(9) 1.0704(9) 0.056(5) Uani 0.50 1 d P A .
O1 O 0.6297(13) 0.4254(9) 1.0605(10) 0.060(5) Uani 0.50 1 d P . .
O4 O 0.5037(15) 0.5808(9) 0.9038(11) 0.065(5) Uani 0.50 1 d P B -1
O3 O 0.5153(15) 0.4229(9) 0.8923(9) 0.063(5) Uani 0.50 1 d P A -1
O9 O 0.7800(14) 0.5110(8) 1.0047(12) 0.062(5) Uani 0.50 1 d P A -1
O7 O 0.6763(13) 0.4996(8) 1.0314(9) 0.051(4) Uani 0.50 1 d P A 1
O8 O 0.5795(13) 0.5086(8) 0.9014(9) 0.052(4) Uani 0.50 1 d P A 1
O10 O 0.6931(13) 0.5130(7) 0.8808(9) 0.048(4) Uani 0.50 1 d P A -1
C59 C 0.9416(15) 0.6137(10) 1.1171(12) 0.107(7) Uani 1 1 d . B .
H59A H 0.9847 0.5839 1.1522 0.161 Uiso 1 1 calc R . .
H59B H 0.9785 0.6507 1.1107 0.161 Uiso 1 1 calc R . .
H59C H 0.9125 0.5934 1.0675 0.161 Uiso 1 1 calc R . .
C57 C 0.6413(19) 0.7422(10) 1.0985(13) 0.117(8) Uani 1 1 d . B .
H57A H 0.5980 0.7498 1.1288 0.175 Uiso 1 1 calc R . .
H57B H 0.6045 0.7242 1.0490 0.175 Uiso 1 1 calc R . .
H57C H 0.6705 0.7821 1.0905 0.175 Uiso 1 1 calc R . .
C27 C 0.4470(19) 0.4000(11) 0.5780(12) 0.134(10) Uani 1 1 d . . .
H27A H 0.4700 0.4366 0.5563 0.201 Uiso 1 1 calc R . .
H27B H 0.3875 0.4111 0.5890 0.201 Uiso 1 1 calc R . .
H27C H 0.4342 0.3651 0.5414 0.201 Uiso 1 1 calc R . .
C67 C 0.438(3) 0.5813(12) 0.6178(14) 0.173(14) Uani 1 1 d . . .
H67A H 0.3734 0.5965 0.6152 0.260 Uiso 1 1 calc R . .
H67B H 0.4409 0.5356 0.6254 0.260 Uiso 1 1 calc R . .
H67C H 0.4504 0.5914 0.5700 0.260 Uiso 1 1 calc R . .
C28 C 0.5642(19) 0.2536(12) 0.8053(14) 0.131(8) Uani 1 1 d . . .
H28A H 0.6195 0.2466 0.8511 0.196 Uiso 1 1 calc R . .
H28B H 0.5549 0.2166 0.7721 0.196 Uiso 1 1 calc R . .
H28C H 0.5061 0.2605 0.8201 0.196 Uiso 1 1 calc R . .
C37 C 0.880(4) 0.4184(14) 1.3122(12) 0.31(3) Uani 1 1 d . . .
H37A H 0.9266 0.4529 1.3256 0.469 Uiso 1 1 calc R B .
H37B H 0.9020 0.3838 1.3487 0.469 Uiso 1 1 calc R . .
H37C H 0.8171 0.4334 1.3140 0.469 Uiso 1 1 calc R . .
Tl3' Tl 0.7185(15) 0.4980(7) 1.1645(10) 0.100(5) Uani 0.05 1 d P A -1
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'
Tl Tl -2.8358 9.6688 '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'
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
O8 Tl1 C40 147.6(5) .
O8 Tl1 O7 66.4(6) .
C40 Tl1 O7 142.6(6) .
O8 Tl1 O4 51.3(7) .
C40 Tl1 O4 116.4(6) .
O7 Tl1 O4 98.0(7) .
O8 Tl1 O2 96.3(6) .
C40 Tl1 O2 112.8(5) .
O7 Tl1 O2 55.0(6) .
O4 Tl1 O2 82.9(7) .
O8 Tl1 O9 83.0(6) .
C40 Tl1 O9 108.5(6) .
O7 Tl1 O9 45.9(7) .
O4 Tl1 O9 132.9(7) .
O2 Tl1 O9 92.6(7) .
O8 Tl1 O10 47.6(7) .
C40 Tl1 O10 112.5(5) .
O7 Tl1 O10 79.0(6) .
O4 Tl1 O10 91.2(7) .
O2 Tl1 O10 131.9(6) .
O9 Tl1 O10 57.9(7) .
O8 Tl1 Tl2 40.3(4) .
C40 Tl1 Tl2 146.9(3) .
O7 Tl1 Tl2 37.5(4) .
O4 Tl1 Tl2 89.3(5) .
O2 Tl1 Tl2 89.6(4) .
O9 Tl1 Tl2 43.6(4) .
O10 Tl1 Tl2 42.5(3) .
O7 Tl2 C10 140.1(6) .
O7 Tl2 O8 66.4(7) .
C10 Tl2 O8 150.7(6) .
O7 Tl2 O3 98.5(7) .
C10 Tl2 O3 116.4(6) .
O8 Tl2 O3 53.8(7) .
O7 Tl2 O10 81.5(6) .
C10 Tl2 O10 113.8(6) .
O8 Tl2 O10 47.4(7) .
O3 Tl2 O10 92.5(7) .
O7 Tl2 O1 49.4(7) .
C10 Tl2 O1 113.6(6) .
O8 Tl2 O1 93.5(6) .
O3 Tl2 O1 83.1(6) .
O10 Tl2 O1 128.9(7) .
O7 Tl2 O9 45.9(7) .
C10 Tl2 O9 109.5(6) .
O8 Tl2 O9 80.5(6) .
O3 Tl2 O9 132.8(7) .
O10 Tl2 O9 57.9(7) .
O1 Tl2 O9 88.9(7) .
O7 Tl2 Tl1 39.1(5) .
C10 Tl2 Tl1 148.0(4) .
O8 Tl2 Tl1 38.7(5) .
O3 Tl2 Tl1 90.3(5) .
O10 Tl2 Tl1 43.5(4) .
O1 Tl2 Tl1 85.5(5) .
O9 Tl2 Tl1 42.6(5) .
Tl4 Tl3 Tl3' 84.2(7) .
Tl4 Tl3 O2 49.8(4) .
Tl3' Tl3 O2 68.9(7) .
Tl4 Tl3 O1 35.6(4) .
Tl3' Tl3 O1 65.1(7) .
O2 Tl3 O1 72.9(5) .
Tl3 Tl4 Tl3' 62.1(7) .
Tl3 Tl4 O1 129.3(5) .
Tl3' Tl4 O1 84.0(8) .
Tl3 Tl4 O2 111.3(5) .
Tl3' Tl4 O2 81.4(8) .
O1 Tl4 O2 98.3(7) .
Tl3 Tl4 O7 127.9(4) .
Tl3' Tl4 O7 66.3(8) .
O1 Tl4 O7 47.8(6) .
O2 Tl4 O7 52.9(6) .
C30 C35 C34 122(2) .
C30 C35 C38 121.5(14) .
C34 C35 C38 116.7(18) .
C55 C50 C51 118.8(16) .
C55 C50 C41 119.4(15) .
C51 C50 C41 121.7(16) .
C21 C20 C25 116.3(16) .
C21 C20 C11 122.1(15) .
C25 C20 C11 121.2(16) .
C40 C41 C42 118.7(12) .
C40 C41 C50 122.1(12) .
C42 C41 C50 119.1(13) .
C53 C52 C51 120(2) .
C13 C12 C11 119.6(14) .
C50 C51 C52 118.3(19) .
C50 C51 C59 120.1(16) .
C52 C51 C59 121.6(18) .
C61 C60 C65 119.6(17) .
C61 C60 C45 120.1(16) .
C65 C60 C45 120.2(15) .
C41 C40 C45 122.5(12) .
C41 C40 Tl1 119.2(8) .
C45 C40 Tl1 118.1(9) .
C60 C65 C64 119.7(18) .
C60 C65 C68 122.6(17) .
C64 C65 C68 118(2) .
C62 C61 C60 118(2) .
C62 C61 C66 120.1(19) .
C60 C61 C66 121.6(17) .
C15 C10 C11 121.3(13) .
C15 C10 Tl2 118.6(9) .
C11 C10 Tl2 119.6(10) .
C33 C34 C35 119(2) .
C12 C11 C10 117.8(14) .
C12 C11 C20 119.6(13) .
C10 C11 C20 122.5(12) .
C14 C13 C12 121.5(15) .
C35 C30 C31 120.6(16) .
C35 C30 C15 119.3(16) .
C31 C30 C15 120.1(16) .
C43 C44 C45 121.7(13) .
C40 C45 C44 116.1(13) .
C40 C45 C60 120.8(12) .
C44 C45 C60 122.9(13) .
C13 C14 C15 120.5(16) .
C54 C53 C52 120.3(19) .
C54 C53 C58 121(2) .
C52 C53 C58 119(2) .
C42 C43 C44 119.9(15) .
C24 C25 C20 120.3(18) .
C24 C25 C28 120(2) .
C20 C25 C28 119.2(19) .
C10 C15 C14 119.2(13) .
C10 C15 C30 121.3(13) .
C14 C15 C30 119.5(14) .
C21 C22 C23 119.5(19) .
C54 C55 C50 121.0(19) .
C54 C55 C57 118.4(19) .
C50 C55 C57 120.5(15) .
C32 C31 C30 113(2) .
C32 C31 C36 126(2) .
C30 C31 C36 120.9(16) .
C43 C42 C41 120.9(15) .
C24 C23 C22 117.9(19) .
C24 C23 C27 121(2) .
C22 C23 C27 121(2) .
C20 C21 C22 123.2(18) .
C20 C21 C26 121.7(16) .
C22 C21 C26 115.1(18) .
C33 C32 C31 127(3) .
C32 C33 C34 118.0(19) .
C32 C33 C37 124(3) .
C34 C33 C37 118(3) .
C23 C24 C25 123(2) .
C53 C54 C55 121(2) .
C63 C62 C61 123(2) .
C64 C63 C62 118.3(19) .
C64 C63 C67 117(3) .
C62 C63 C67 125(3) .
C63 C64 C65 120(2) .
O6 O5 O1 128(2) 3_667
O5 O6 O2 134(2) 3_667
O6 O2 Tl4 107.3(13) .
O6 O2 Tl1 95.6(12) .
Tl4 O2 Tl1 130.0(8) .
O6 O2 Tl3' 146.5(15) .
Tl4 O2 Tl3' 40.3(6) .
Tl1 O2 Tl3' 112.4(9) .
O6 O2 Tl3 114.0(13) .
Tl4 O2 Tl3 18.88(17) .
Tl1 O2 Tl3 140.9(8) .
Tl3' O2 Tl3 32.8(6) .
O5 O1 Tl4 104.3(12) .
O5 O1 Tl2 94.0(11) .
Tl4 O1 Tl2 136.3(9) .
O5 O1 Tl3' 144.8(14) .
Tl4 O1 Tl3' 41.2(6) .
Tl2 O1 Tl3' 115.8(9) .
O5 O1 Tl3 112.8(12) .
Tl4 O1 Tl3 15.14(17) .
Tl2 O1 Tl3 142.5(8) .
Tl3' O1 Tl3 32.2(6) .
O7 O9 Tl1 63.9(8) .
O7 O9 Tl2 60.4(8) .
Tl1 O9 Tl2 93.8(7) .
O9 O7 Tl2 73.6(8) .
O9 O7 Tl1 70.2(8) .
Tl2 O7 Tl1 103.4(7) .
O9 O7 Tl3' 109.4(12) .
Tl2 O7 Tl3' 131.6(9) .
Tl1 O7 Tl3' 123.6(8) .
O9 O7 Tl4 149.4(11) .
Tl2 O7 Tl4 124.5(7) .
Tl1 O7 Tl4 120.7(8) .
Tl3' O7 Tl4 40.1(6) .
O10 O8 Tl1 71.4(8) .
O10 O8 Tl2 68.1(7) .
Tl1 O8 Tl2 101.0(7) .
O8 O10 Tl2 64.5(7) .
O8 O10 Tl1 61.1(7) .
Tl2 O10 Tl1 94.0(5) .
Tl3 Tl3' Tl4 33.7(5) .
Tl3 Tl3' O7 107.0(10) .
Tl4 Tl3' O7 73.6(7) .
Tl3 Tl3' O1 82.7(9) .
Tl4 Tl3' O1 54.9(6) .
O7 Tl3' O1 45.2(6) .
Tl3 Tl3' O2 78.3(8) .
Tl4 Tl3' O2 58.3(6) .
O7 Tl3' O2 50.3(6) .
O1 Tl3' O2 79.1(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 O8 2.111(17) .
Tl1 C40 2.140(12) .
Tl1 O7 2.147(17) .
Tl1 O4 2.19(2) .
Tl1 O2 2.241(16) .
Tl1 O9 2.249(18) .
Tl1 O10 2.285(16) .
Tl1 Tl2 3.313(3) .
Tl2 O7 2.075(16) .
Tl2 C10 2.138(13) .
Tl2 O8 2.182(16) .
Tl2 O3 2.21(2) .
Tl2 O10 2.244(14) .
Tl2 O1 2.266(17) .
Tl2 O9 2.290(17) .
Tl3 Tl4 0.8982(17) .
Tl3 Tl3' 1.43(2) .
Tl3 O2 2.586(18) .
Tl3 O1 2.664(19) .
Tl4 Tl3' 1.61(2) .
Tl4 O1 2.003(19) .
Tl4 O2 2.120(18) .
Tl4 O7 2.400(16) .
C35 C30 1.35(2) .
C35 C34 1.39(2) .
C35 C38 1.50(3) .
C50 C55 1.37(2) .
C50 C51 1.39(2) .
C50 C41 1.528(19) .
C20 C21 1.34(2) .
C20 C25 1.41(2) .
C20 C11 1.47(2) .
C41 C40 1.384(17) .
C41 C42 1.39(2) .
C52 C53 1.37(3) .
C52 C51 1.39(2) .
C12 C13 1.39(2) .
C12 C11 1.41(2) .
C51 C59 1.48(3) .
C60 C61 1.37(2) .
C60 C65 1.38(2) .
C60 C45 1.48(2) .
C40 C45 1.395(17) .
C65 C64 1.39(2) .
C65 C68 1.45(3) .
C61 C62 1.37(3) .
C61 C66 1.53(3) .
C10 C15 1.388(19) .
C10 C11 1.412(17) .
C34 C33 1.35(3) .
C13 C14 1.36(2) .
C30 C31 1.42(3) .
C30 C15 1.48(2) .
C44 C43 1.40(2) .
C44 C45 1.397(19) .
C14 C15 1.39(2) .
C53 C54 1.32(3) .
C53 C58 1.55(3) .
C43 C42 1.34(2) .
C25 C24 1.38(2) .
C25 C28 1.46(3) .
C22 C21 1.38(2) .
C22 C23 1.40(3) .
C55 C54 1.36(2) .
C55 C57 1.50(3) .
C31 C32 1.39(3) .
C31 C36 1.46(3) .
C23 C24 1.32(3) .
C23 C27 1.57(3) .
C21 C26 1.56(3) .
C32 C33 1.34(4) .
C33 C37 1.52(2) .
C62 C63 1.36(3) .
C63 C64 1.35(3) .
C63 C67 1.63(3) .
O5 O6 0.96(2) 3_667
O5 O1 1.57(3) .
O6 O5 0.96(2) 3_667
O6 O2 1.48(3) .
O2 Tl3' 2.46(2) .
O1 Tl3' 2.44(2) .
O9 O7 1.72(3) .
O7 Tl3' 2.29(2) .
O8 O10 1.78(2) .
