#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320937.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_4320937
loop_
_publ_author_name
'Jo-Yu Tung'
'Jyh-Horung Chen'
'Feng-Ling Liao'
'Sue-Lein Wang'
'Lian-Pin Hwang'
_publ_section_title
;
 Crystal and Molecular Structure of an Eight-Coodinate
 N-Methyltetraphenylporphyrin Complex:
 Diacetato(N-methyl-meso-tetraphenylporphyrinato)thallium(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2120
_journal_page_last               2124
_journal_paper_doi               10.1021/ic991260o
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C51 H41 Cl4 N4 O4 Tl'
_chemical_formula_weight         1120.05
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6234(2)
_cell_length_b                   35.5553(7)
_cell_length_c                   13.5231(2)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     4891.66(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28613
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Equant
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10766
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0569
_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)+(0.0327P)²+10.9296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                8265
_reflns_number_total             10766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991260o.cif
_cod_data_source_block           jn07m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4320937
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 0.62458(2) 0.109960(6) 0.908394(18) 0.04348(8) Uani 1 1 d . . .
Cl1 Cl 0.3972(4) 0.29221(10) 0.6636(3) 0.1335(12) Uani 1 1 d . . .
Cl2 Cl 0.2522(5) 0.31189(15) 0.8031(3) 0.191(2) Uani 1 1 d . . .
Cl3 Cl 0.9988(6) 0.1541(2) 1.7164(7) 0.283(4) Uani 1 1 d D . .
Cl4 Cl 0.9577(8) 0.0796(3) 1.6846(6) 0.167(3) Uani 0.50 1 d PD . .
Cl4' Cl 0.8164(8) 0.1423(2) 1.5488(6) 0.140(3) Uani 0.50 1 d PD . .
O1 O 0.8254(6) 0.11055(16) 1.0625(5) 0.0784(15) Uani 1 1 d . . .
O2 O 0.8422(6) 0.10330(17) 0.9068(5) 0.0793(16) Uani 1 1 d . . .
O3 O 0.6343(6) 0.17119(15) 0.9430(5) 0.0763(16) Uani 1 1 d . . .
O4 O 0.6625(7) 0.16878(19) 0.7885(6) 0.100(2) Uani 1 1 d . . .
N1 N 0.4959(5) 0.10762(14) 1.0243(4) 0.0442(11) Uani 1 1 d . . .
N2 N 0.3622(5) 0.13487(14) 0.8101(4) 0.0457(12) Uani 1 1 d . . .
N3 N 0.5472(5) 0.08272(14) 0.7461(4) 0.0418(11) Uani 1 1 d . . .
N4 N 0.6300(5) 0.04734(14) 0.9490(4) 0.0421(11) Uani 1 1 d . . .
C1 C 0.4136(7) 0.13469(17) 1.0436(5) 0.0467(15) Uani 1 1 d . . .
C2 C 0.3471(7) 0.16248(17) 0.9754(5) 0.0500(16) Uani 1 1 d . . .
C3 C 0.3382(7) 0.16474(17) 0.8705(5) 0.0475(15) Uani 1 1 d . . .
C4 C 0.3173(8) 0.19754(18) 0.8083(6) 0.0592(19) Uani 1 1 d . . .
C5 C 0.3304(8) 0.18830(19) 0.7149(5) 0.0596(19) Uani 1 1 d . . .
C6 C 0.3615(7) 0.14960(17) 0.7141(5) 0.0468(15) Uani 1 1 d . . .
C7 C 0.4023(7) 0.13082(18) 0.6375(5) 0.0483(15) Uani 1 1 d . . .
C8 C 0.4864(6) 0.09968(17) 0.6531(5) 0.0456(15) Uani 1 1 d . . .
C9 C 0.5228(7) 0.08030(19) 0.5725(5) 0.0532(16) Uani 1 1 d . . .
C10 C 0.6031(7) 0.05196(19) 0.6159(5) 0.0536(17) Uani 1 1 d . . .
C11 C 0.6180(6) 0.05290(17) 0.7247(5) 0.0432(14) Uani 1 1 d . . .
C12 C 0.6855(6) 0.02555(17) 0.7946(5) 0.0442(14) Uani 1 1 d . . .
C13 C 0.6884(6) 0.02254(17) 0.8982(5) 0.0451(15) Uani 1 1 d . . .
C14 C 0.7504(7) -0.00678(19) 0.9685(5) 0.0577(18) Uani 1 1 d . . .
C15 C 0.7333(7) 0.00125(19) 1.0603(5) 0.0550(17) Uani 1 1 d . . .
C16 C 0.6586(6) 0.03575(16) 1.0508(5) 0.0438(14) Uani 1 1 d . . .
C17 C 0.6212(6) 0.05502(16) 1.1283(5) 0.0434(14) Uani 1 1 d . . .
C18 C 0.5407(6) 0.08698(17) 1.1131(5) 0.0449(14) Uani 1 1 d . . .
C19 C 0.4835(7) 0.10129(18) 1.1910(5) 0.0547(18) Uani 1 1 d . . .
C20 C 0.4057(8) 0.13034(19) 1.1470(5) 0.0557(18) Uani 1 1 d . . .
C21 C 0.2940(8) 0.19568(18) 1.0190(6) 0.0571(19) Uani 1 1 d . . .
C22 C 0.3756(11) 0.2171(2) 1.0954(8) 0.086(3) Uani 1 1 d . . .
C23 C 0.3281(15) 0.2490(3) 1.1348(8) 0.112(4) Uani 1 1 d . . .
C24 C 0.1985(18) 0.2587(3) 1.0946(10) 0.123(5) Uani 1 1 d . . .
C25 C 0.1190(12) 0.2381(3) 1.0205(10) 0.109(4) Uani 1 1 d . . .
C26 C 0.1647(10) 0.2064(2) 0.9811(7) 0.085(3) Uani 1 1 d . . .
C27 C 0.3551(8) 0.14798(17) 0.5320(5) 0.0526(17) Uani 1 1 d . . .
C28 C 0.2211(9) 0.1514(2) 0.4854(6) 0.069(2) Uani 1 1 d . . .
C29 C 0.1755(10) 0.1678(3) 0.3860(7) 0.084(3) Uani 1 1 d . . .
C30 C 0.2637(12) 0.1798(2) 0.3369(6) 0.084(3) Uani 1 1 d . . .
C31 C 0.3954(11) 0.1772(2) 0.3822(7) 0.079(3) Uani 1 1 d . . .
C32 C 0.4438(9) 0.1610(2) 0.4819(6) 0.067(2) Uani 1 1 d . . .
C33 C 0.7587(6) -0.00406(18) 0.7540(5) 0.0465(15) Uani 1 1 d . . .
C34 C 0.6962(7) -0.0338(2) 0.6965(7) 0.068(2) Uani 1 1 d . . .
C35 C 0.7658(8) -0.0619(2) 0.6640(7) 0.072(2) Uani 1 1 d . . .
C36 C 0.8963(8) -0.0598(2) 0.6862(7) 0.075(2) Uani 1 1 d . . .
C37 C 0.9609(9) -0.0307(4) 0.7434(11) 0.139(6) Uani 1 1 d . . .
C38 C 0.8911(8) -0.0035(3) 0.7789(10) 0.116(5) Uani 1 1 d . . .
C39 C 0.6730(6) 0.04018(17) 1.2358(5) 0.0422(14) Uani 1 1 d . . .
C40 C 0.6484(7) 0.00401(18) 1.2632(5) 0.0500(16) Uani 1 1 d . . .
C41 C 0.7038(8) -0.0090(2) 1.3621(6) 0.064(2) Uani 1 1 d . . .
C42 C 0.7850(9) 0.0141(3) 1.4359(6) 0.071(2) Uani 1 1 d . . .
C43 C 0.8078(9) 0.0502(3) 1.4117(6) 0.074(2) Uani 1 1 d . . .
C44 C 0.7524(8) 0.0637(2) 1.3114(6) 0.0617(19) Uani 1 1 d . . .
C45 C 0.3023(7) 0.09745(19) 0.8153(6) 0.0542(17) Uani 1 1 d . . .
C46 C 0.6574(9) 0.1869(2) 0.8657(7) 0.073(2) Uani 1 1 d . . .
C47 C 0.6844(12) 0.2278(2) 0.8721(8) 0.102(4) Uani 1 1 d . . .
C48 C 0.8926(8) 0.1062(2) 1.0019(8) 0.070(2) Uani 1 1 d . . .
C49 C 1.0402(10) 0.1067(3) 1.0414(10) 0.112(4) Uani 1 1 d . . .
C50 C 0.2765(13) 0.3197(4) 0.6865(10) 0.130(5) Uani 1 1 d . . .
C51 C 0.8693(9) 0.1223(2) 1.6731(7) 0.169(7) Uani 1 1 d D . .
H4A H 0.3207 0.2241 0.8274 0.080 Uiso 1 1 d . . .
H5A H 0.3329 0.2036 0.6582 0.080 Uiso 1 1 d . . .
H9A H 0.5065 0.0876 0.4972 0.080 Uiso 1 1 d . . .
H10A H 0.6545 0.0345 0.5839 0.080 Uiso 1 1 d . . .
H14A H 0.7834 -0.0304 0.9401 0.080 Uiso 1 1 d . . .
H15A H 0.7661 -0.0050 1.1312 0.080 Uiso 1 1 d . . .
H19A H 0.4944 0.0894 1.2600 0.080 Uiso 1 1 d . . .
H20A H 0.3576 0.1449 1.1943 0.080 Uiso 1 1 d . . .
H22A H 0.4766 0.2094 1.1264 0.080 Uiso 1 1 d . . .
H23A H 0.3821 0.2627 1.2089 0.080 Uiso 1 1 d . . .
H24A H 0.1998 0.2772 1.1359 0.080 Uiso 1 1 d . . .
H25A H 0.0278 0.2492 0.9917 0.080 Uiso 1 1 d . . .
H26A H 0.1153 0.1887 0.9238 0.080 Uiso 1 1 d . . .
H28A H 0.1590 0.1423 0.5258 0.080 Uiso 1 1 d . . .
H29A H 0.0673 0.1702 0.3319 0.080 Uiso 1 1 d . . .
H30A H 0.2087 0.1898 0.2619 0.080 Uiso 1 1 d . . .
H31A H 0.4647 0.1880 0.3434 0.080 Uiso 1 1 d . . .
H32A H 0.5539 0.1667 0.5246 0.080 Uiso 1 1 d . . .
H34A H 0.5933 -0.0329 0.6784 0.080 Uiso 1 1 d . . .
H35A H 0.7263 -0.0866 0.6348 0.080 Uiso 1 1 d . . .
H36A H 0.9442 -0.0778 0.6615 0.080 Uiso 1 1 d . . .
H37A H 1.0570 -0.0287 0.7599 0.080 Uiso 1 1 d . . .
H38A H 0.9206 0.0196 0.7820 0.080 Uiso 1 1 d . . .
H40A H 0.5777 -0.0129 1.2024 0.080 Uiso 1 1 d . . .
H41A H 0.6839 -0.0315 1.3994 0.080 Uiso 1 1 d . . .
H42A H 0.8185 0.0040 1.5065 0.080 Uiso 1 1 d . . .
H43A H 0.8761 0.0718 1.4528 0.080 Uiso 1 1 d . . .
H44A H 0.7625 0.0916 1.2981 0.080 Uiso 1 1 d . . .
H45A H 0.2381 0.0975 0.8502 0.080 Uiso 1 1 d . . .
H45B H 0.2330 0.0918 0.7544 0.080 Uiso 1 1 d . . .
H45C H 0.3661 0.0774 0.8353 0.080 Uiso 1 1 d . . .
H47A H 0.6397 0.2367 0.8175 0.080 Uiso 1 1 d . . .
H47B H 0.6495 0.2358 0.9199 0.080 Uiso 1 1 d . . .
H47C H 0.7527 0.2485 0.8668 0.080 Uiso 1 1 d . . .
H49A H 1.0748 0.0931 1.0995 0.080 Uiso 1 1 d . . .
H49B H 1.0786 0.1006 0.9861 0.080 Uiso 1 1 d . . .
H49C H 1.0682 0.1344 1.0577 0.080 Uiso 1 1 d . . .
H50A H 0.1806 0.3167 0.6350 0.080 Uiso 1 1 d . . .
H50B H 0.3000 0.3463 0.6843 0.080 Uiso 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'
Cl Cl 0.1484 0.1585 '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
O3 Tl1 N4 154.85(19) . . ?
O3 Tl1 N3 126.16(19) . . ?
N4 Tl1 N3 78.39(17) . . ?
O3 Tl1 O2 96.6(2) . . ?
N4 Tl1 O2 86.95(19) . . ?
N3 Tl1 O2 91.8(2) . . ?
O3 Tl1 N1 83.98(19) . . ?
N4 Tl1 N1 77.64(17) . . ?
N3 Tl1 N1 119.89(18) . . ?
O2 Tl1 N1 140.2(2) . . ?
O3 Tl1 O1 80.8(2) . . ?
N4 Tl1 O1 81.53(18) . . ?
N3 Tl1 O1 140.44(18) . . ?
O2 Tl1 O1 53.2(2) . . ?
N1 Tl1 O1 88.0(2) . . ?
O3 Tl1 O4 51.1(2) . . ?
N4 Tl1 O4 152.16(19) . . ?
N3 Tl1 O4 80.31(19) . . ?
O2 Tl1 O4 76.0(2) . . ?
N1 Tl1 O4 129.1(2) . . ?
O1 Tl1 O4 104.4(2) . . ?
O3 Tl1 C48 88.4(2) . . ?
N4 Tl1 C48 83.8(2) . . ?
N3 Tl1 C48 116.7(2) . . ?
O2 Tl1 C48 26.6(2) . . ?
N1 Tl1 C48 114.3(3) . . ?
O1 Tl1 C48 26.7(2) . . ?
O4 Tl1 C48 90.0(2) . . ?
O3 Tl1 C46 25.6(2) . . ?
N4 Tl1 C46 171.8(2) . . ?
N3 Tl1 C46 103.9(2) . . ?
O2 Tl1 C46 85.2(2) . . ?
N1 Tl1 C46 107.3(2) . . ?
O1 Tl1 C46 92.1(2) . . ?
O4 Tl1 C46 25.6(2) . . ?
C48 Tl1 C46 88.2(2) . . ?
C48 O1 Tl1 87.9(5) . . ?
C48 O2 Tl1 96.6(5) . . ?
C46 O3 Tl1 105.4(5) . . ?
C46 O4 Tl1 81.3(5) . . ?
C18 N1 C1 106.7(5) . . ?
C18 N1 Tl1 118.7(4) . . ?
C1 N1 Tl1 128.6(4) . . ?
C6 N2 C3 107.6(5) . . ?
C6 N2 C45 119.4(5) . . ?
C3 N2 C45 119.9(5) . . ?
C8 N3 C11 106.7(5) . . ?
C8 N3 Tl1 128.7(4) . . ?
C11 N3 Tl1 117.0(4) . . ?
C13 N4 C16 107.8(5) . . ?
C13 N4 Tl1 119.3(4) . . ?
C16 N4 Tl1 120.7(4) . . ?
N1 C1 C2 126.7(5) . . ?
N1 C1 C20 109.2(6) . . ?
C2 C1 C20 124.1(6) . . ?
C3 C2 C1 125.8(5) . . ?
C3 C2 C21 115.5(6) . . ?
C1 C2 C21 118.2(6) . . ?
C2 C3 N2 125.1(6) . . ?
C2 C3 C4 127.1(6) . . ?
N2 C3 C4 107.5(5) . . ?
C5 C4 C3 108.3(6) . . ?
C4 C5 C6 109.3(6) . . ?
N2 C6 C7 126.0(6) . . ?
N2 C6 C5 107.2(5) . . ?
C7 C6 C5 126.2(6) . . ?
C8 C7 C6 125.8(6) . . ?
C8 C7 C27 119.3(5) . . ?
C6 C7 C27 114.8(6) . . ?
N3 C8 C7 126.6(5) . . ?
N3 C8 C9 108.9(5) . . ?
C7 C8 C9 124.5(6) . . ?
C10 C9 C8 107.8(6) . . ?
C9 C10 C11 107.4(5) . . ?
N3 C11 C12 126.6(5) . . ?
N3 C11 C10 109.1(5) . . ?
C12 C11 C10 124.0(6) . . ?
C13 C12 C11 126.1(5) . . ?
C13 C12 C33 116.6(6) . . ?
C11 C12 C33 117.3(5) . . ?
N4 C13 C12 124.8(6) . . ?
N4 C13 C14 108.8(5) . . ?
C12 C13 C14 126.4(6) . . ?
C15 C14 C13 107.5(6) . . ?
C14 C15 C16 108.5(6) . . ?
N4 C16 C17 124.7(5) . . ?
N4 C16 C15 107.3(5) . . ?
C17 C16 C15 127.9(6) . . ?
C16 C17 C18 125.4(6) . . ?
C16 C17 C39 116.8(5) . . ?
C18 C17 C39 117.8(5) . . ?
N1 C18 C17 127.3(5) . . ?
N1 C18 C19 109.6(5) . . ?
C17 C18 C19 122.9(6) . . ?
C20 C19 C18 106.3(6) . . ?
C19 C20 C1 108.2(5) . . ?
C22 C21 C26 118.3(7) . . ?
C22 C21 C2 120.3(7) . . ?
C26 C21 C2 121.3(8) . . ?
C21 C22 C23 121.0(10) . . ?
C24 C23 C22 118.9(11) . . ?
C25 C24 C23 120.5(9) . . ?
C24 C25 C26 121.3(11) . . ?
C21 C26 C25 120.1(10) . . ?
C28 C27 C32 120.1(7) . . ?
C28 C27 C7 119.1(7) . . ?
C32 C27 C7 120.8(7) . . ?
C27 C28 C29 119.5(8) . . ?
C30 C29 C28 119.7(9) . . ?
C31 C30 C29 121.5(8) . . ?
C30 C31 C32 120.0(8) . . ?
C27 C32 C31 119.2(8) . . ?
C38 C33 C34 117.0(6) . . ?
C38 C33 C12 120.6(6) . . ?
C34 C33 C12 122.2(6) . . ?
C33 C34 C35 121.5(7) . . ?
C36 C35 C34 120.2(7) . . ?
C35 C36 C37 119.6(7) . . ?
C36 C37 C38 119.9(8) . . ?
C33 C38 C37 121.7(8) . . ?
C40 C39 C44 118.7(6) . . ?
C40 C39 C17 122.9(6) . . ?
C44 C39 C17 118.4(6) . . ?
C41 C40 C39 120.8(7) . . ?
C40 C41 C42 120.3(7) . . ?
C43 C42 C41 120.1(7) . . ?
C42 C43 C44 120.1(7) . . ?
C39 C44 C43 120.0(7) . . ?
O4 C46 O3 122.0(8) . . ?
O4 C46 C47 120.3(9) . . ?
O3 C46 C47 117.6(9) . . ?
O4 C46 Tl1 73.1(5) . . ?
O3 C46 Tl1 49.1(4) . . ?
C47 C46 Tl1 165.5(7) . . ?
O1 C48 O2 122.2(8) . . ?
O1 C48 C49 120.2(9) . . ?
O2 C48 C49 117.5(9) . . ?
O1 C48 Tl1 65.4(4) . . ?
O2 C48 Tl1 56.8(4) . . ?
C49 C48 Tl1 173.0(7) . . ?
Cl2 C50 Cl1 113.5(7) . . ?
Cl3 C51 Cl4' 93.6(6) . . ?
Cl3 C51 Cl4 100.3(6) . . ?
Cl4' C51 Cl4 116.5(8) . . ?
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 O3 2.223(5) . ?
Tl1 N4 2.290(5) . ?
Tl1 N3 2.323(5) . ?
Tl1 O2 2.330(6) . ?
Tl1 N1 2.359(5) . ?
Tl1 O1 2.517(6) . ?
Tl1 O4 2.746(7) . ?
Tl1 C48 2.766(8) . ?
Tl1 C46 2.838(8) . ?
Cl1 C50 1.710(13) . ?
Cl2 C50 1.693(12) . ?
Cl3 C51 1.746(5) . ?
Cl4 C51 1.770(5) . ?
Cl4' C51 1.761(5) . ?
O1 C48 1.242(10) . ?
O2 C48 1.247(10) . ?
O3 C46 1.270(10) . ?
O4 C46 1.241(10) . ?
N1 C18 1.371(8) . ?
N1 C1 1.375(7) . ?
N2 C6 1.398(8) . ?
N2 C3 1.406(7) . ?
N2 C45 1.485(8) . ?
N3 C8 1.376(8) . ?
N3 C11 1.378(7) . ?
N4 C13 1.371(7) . ?
N4 C16 1.384(8) . ?
C1 C2 1.397(9) . ?
C1 C20 1.433(9) . ?
C2 C3 1.397(9) . ?
C2 C21 1.500(8) . ?
C3 C4 1.417(9) . ?
C4 C5 1.351(9) . ?
C5 C6 1.416(9) . ?
C6 C7 1.402(8) . ?
C7 C8 1.400(9) . ?
C7 C27 1.499(9) . ?
C8 C9 1.434(8) . ?
C9 C10 1.341(9) . ?
C10 C11 1.433(9) . ?
C11 C12 1.402(9) . ?
C12 C13 1.397(8) . ?
C12 C33 1.503(8) . ?
C13 C14 1.437(9) . ?
C14 C15 1.336(9) . ?
C15 C16 1.446(8) . ?
C16 C17 1.401(8) . ?
C17 C18 1.402(8) . ?
C17 C39 1.496(8) . ?
C18 C19 1.451(8) . ?
C19 C20 1.349(9) . ?
C21 C22 1.372(12) . ?
C21 C26 1.374(12) . ?
C22 C23 1.407(12) . ?
C23 C24 1.371(18) . ?
C24 C25 1.329(18) . ?
C25 C26 1.394(13) . ?
C27 C28 1.385(11) . ?
C27 C32 1.390(10) . ?
C28 C29 1.417(11) . ?
C29 C30 1.364(14) . ?
C30 C31 1.359(13) . ?
C31 C32 1.419(11) . ?
C33 C38 1.350(10) . ?
C33 C34 1.367(9) . ?
C34 C35 1.388(10) . ?
C35 C36 1.333(11) . ?
C36 C37 1.355(12) . ?
C37 C38 1.387(11) . ?
C39 C40 1.384(9) . ?
C39 C44 1.399(9) . ?
C40 C41 1.376(10) . ?
C41 C42 1.385(12) . ?
C42 C43 1.365(12) . ?
C43 C44 1.399(11) . ?
C46 C47 1.479(11) . ?
C48 C49 1.503(12) . ?
