#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008768.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_7008768
loop_
_publ_author_name
'Jones, Cameron'
'Junk, Peter C.'
'Platts, Jamie A.'
'Rathmann, Daniel'
'Stasch, Andreas'
_publ_section_title
;
 Synthesis, characterisation and theoretical studies of
 amidinato-indium(I) and thallium(I) complexes: isomers of neutral
 group 13 metal(I) carbene analogues.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2497
_journal_page_last               2499
_journal_paper_doi               10.1039/b507242e
_journal_year                    2005
_chemical_formula_sum            'C58 H87 N4 Tl'
_chemical_formula_weight         1044.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.53(3)
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                105.77(3)
_cell_formula_units_Z            1
_cell_length_a                   10.398(2)
_cell_length_b                   10.654(2)
_cell_length_c                   14.201(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1355.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18194
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.536(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10072
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0736P)²+2.0965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                9788
_reflns_number_total             10072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507242e.txt
_cod_data_source_block           compound_5
_cod_original_cell_volume        1355.5(5)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7008768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.10618(3) 0.39759(3) 0.40005(3) 0.02595(12) Uani 0.6504(13) 1 d P A 1
Tl1A Tl 0.10962(7) 0.48097(6) 0.54078(5) 0.0259(3) Uani 0.3496(13) 1 d P A 2
N1 N 0.0083(8) 0.2821(6) 0.2100(6) 0.0250(13) Uani 1 1 d U . .
N2 N 0.2264(6) 0.2787(6) 0.1972(4) 0.0219(11) Uani 1 1 d . . .
N3 N 0.2038(8) 0.6032(7) 0.7313(6) 0.0228(15) Uani 1 1 d . B 1
H3 H 0.1520 0.5600 0.6635 0.027 Uiso 1 1 calc R B 1
N4 N -0.0131(6) 0.6007(6) 0.7429(4) 0.0222(11) Uani 1 1 d . A .
C1 C 0.0873(9) 0.2514(6) 0.1538(6) 0.0242(16) Uani 1 1 d . A .
C2 C 0.0221(10) 0.1794(9) 0.0321(7) 0.031(2) Uani 1 1 d D . .
C3 C -0.074(2) 0.0242(16) 0.0135(15) 0.044(5) Uani 0.453(14) 1 d PDU A 1
H3A H -0.1432 0.0248 0.0467 0.067 Uiso 0.453(14) 1 calc PR A 1
H3B H -0.0099 -0.0217 0.0446 0.067 Uiso 0.453(14) 1 calc PR A 1
H3C H -0.1269 -0.0256 -0.0621 0.067 Uiso 0.453(14) 1 calc PR A 1
C3A C -0.1427(12) 0.1481(12) -0.0273(10) 0.027(3) Uiso 0.547(14) 1 d PD A 2
H3A1 H -0.1622 0.2334 -0.0106 0.040 Uiso 0.547(14) 1 calc PR A 2
H3A2 H -0.2000 0.0797 -0.0054 0.040 Uiso 0.547(14) 1 calc PR A 2
H3A3 H -0.1698 0.1114 -0.1032 0.040 Uiso 0.547(14) 1 calc PR A 2
C4 C -0.068(2) 0.2412(19) -0.0299(13) 0.042(5) Uani 0.453(14) 1 d PDU A 1
H4A H -0.1030 0.1896 -0.1049 0.063 Uiso 0.453(14) 1 calc PR A 1
H4B H -0.0090 0.3377 -0.0157 0.063 Uiso 0.453(14) 1 calc PR A 1
H4C H -0.1507 0.2376 -0.0106 0.063 Uiso 0.453(14) 1 calc PR A 1
C4A C 0.0903(19) 0.2990(15) -0.0084(14) 0.053(4) Uiso 0.547(14) 1 d PD A 2
H4A1 H 0.0646 0.2609 -0.0841 0.080 Uiso 0.547(14) 1 calc PR A 2
H4A2 H 0.1965 0.3373 0.0291 0.080 Uiso 0.547(14) 1 calc PR A 2
H4A3 H 0.0516 0.3722 0.0048 0.080 Uiso 0.547(14) 1 calc PR A 2
C5 C 0.141(2) 0.1610(19) -0.0052(15) 0.036(5) Uani 0.453(14) 1 d PDU A 1
H5A H 0.0954 0.1005 -0.0787 0.054 Uiso 0.453(14) 1 calc PR A 1
H5B H 0.1974 0.1194 0.0385 0.054 Uiso 0.453(14) 1 calc PR A 1
H5C H 0.2051 0.2513 0.0008 0.054 Uiso 0.453(14) 1 calc PR A 1
C5A C 0.062(2) 0.0612(17) 0.0037(15) 0.062(5) Uiso 0.547(14) 1 d PD A 2
H5A1 H 0.0265 0.0236 -0.0730 0.092 Uiso 0.547(14) 1 calc PR A 2
H5A2 H 0.0181 -0.0098 0.0299 0.092 Uiso 0.547(14) 1 calc PR A 2
H5A3 H 0.1682 0.0896 0.0350 0.092 Uiso 0.547(14) 1 calc PR A 2
C6 C -0.1409(7) 0.2560(6) 0.1767(5) 0.0211(13) Uani 1 1 d . A .
C7 C -0.2373(8) 0.1353(7) 0.1788(6) 0.0262(15) Uani 1 1 d . . .
C8 C -0.3830(8) 0.1166(7) 0.1542(5) 0.0293(15) Uani 1 1 d . A .
H8 H -0.4472 0.0357 0.1565 0.035 Uiso 1 1 calc R . .
C9 C -0.4351(7) 0.2160(8) 0.1264(6) 0.0334(16) Uani 1 1 d . . .
H9 H -0.5353 0.2020 0.1079 0.040 Uiso 1 1 calc R A .
C10 C -0.3405(8) 0.3358(8) 0.1256(5) 0.0299(15) Uani 1 1 d . A .
H10 H -0.3769 0.4038 0.1075 0.036 Uiso 1 1 calc R . .
C11 C -0.1947(8) 0.3584(8) 0.1506(6) 0.0266(15) Uani 1 1 d . . .
C12 C -0.1830(10) 0.0243(9) 0.2106(7) 0.0383(18) Uani 1 1 d . A .
H12 H -0.0850 0.0421 0.2076 0.046 Uiso 1 1 calc R . .
C13 C -0.1640(14) 0.0353(12) 0.3225(9) 0.060(3) Uani 1 1 d . . .
H13A H -0.2576 0.0227 0.3286 0.090 Uiso 1 1 calc R A .
H13B H -0.0927 0.1266 0.3702 0.090 Uiso 1 1 calc R . .
H13C H -0.1294 -0.0364 0.3413 0.090 Uiso 1 1 calc R . .
C14 C -0.2820(14) -0.1218(10) 0.1364(12) 0.076(4) Uani 1 1 d . . .
H14A H -0.2360 -0.1872 0.1544 0.114 Uiso 1 1 calc R A .
H14B H -0.2981 -0.1263 0.0638 0.114 Uiso 1 1 calc R . .
H14C H -0.3757 -0.1460 0.1434 0.114 Uiso 1 1 calc R . .
C15 C -0.0943(9) 0.4925(8) 0.1506(6) 0.0291(15) Uani 1 1 d . A .
H15 H -0.0052 0.4784 0.1455 0.035 Uiso 1 1 calc R . .
C16 C -0.0474(12) 0.6103(9) 0.2535(8) 0.051(2) Uani 1 1 d . . .
H16A H 0.0197 0.6949 0.2532 0.077 Uiso 1 1 calc R A .
H16B H 0.0014 0.5848 0.3134 0.077 Uiso 1 1 calc R . .
H16C H -0.1336 0.6262 0.2592 0.077 Uiso 1 1 calc R . .
C17 C -0.1665(10) 0.5372(9) 0.0571(7) 0.043(2) Uani 1 1 d . . .
H17A H -0.2514 0.5561 0.0628 0.065 Uiso 1 1 calc R A .
H17B H -0.1975 0.4630 -0.0091 0.065 Uiso 1 1 calc R . .
H17C H -0.0962 0.6210 0.0584 0.065 Uiso 1 1 calc R . .
C18 C 0.3038(7) 0.3455(7) 0.3068(5) 0.0215(13) Uani 1 1 d . A .
C19 C 0.3227(7) 0.2675(7) 0.3756(5) 0.0230(13) Uani 1 1 d . . .
C20 C 0.4074(9) 0.3354(8) 0.4811(6) 0.0294(16) Uani 1 1 d . A .
H20 H 0.4193 0.2828 0.5272 0.035 Uiso 1 1 calc R . .
C21 C 0.4760(9) 0.4788(8) 0.5226(6) 0.0358(17) Uani 1 1 d . . .
H21 H 0.5332 0.5235 0.5958 0.043 Uiso 1 1 calc R A .
C22 C 0.4593(8) 0.5550(7) 0.4547(6) 0.0299(16) Uani 1 1 d . A .
H22 H 0.5063 0.6528 0.4823 0.036 Uiso 1 1 calc R . .
C23 C 0.3750(7) 0.4916(6) 0.3468(5) 0.0215(13) Uani 1 1 d . . .
C24 C 0.2518(9) 0.1098(7) 0.3289(6) 0.0304(16) Uani 1 1 d . A .
H24 H 0.1526 0.0856 0.2740 0.036 Uiso 1 1 calc R . .
C25 C 0.2341(12) 0.0410(8) 0.4101(8) 0.050(2) Uani 1 1 d . . .
H25A H 0.3304 0.0589 0.4628 0.075 Uiso 1 1 calc R A .
H25B H 0.1823 -0.0589 0.3750 0.075 Uiso 1 1 calc R . .
H25C H 0.1783 0.0788 0.4446 0.075 Uiso 1 1 calc R . .
C26 C 0.3408(10) 0.0536(8) 0.2747(7) 0.0416(19) Uani 1 1 d . . .
H26A H 0.4367 0.0708 0.3276 0.062 Uiso 1 1 calc R A .
H26B H 0.3530 0.1001 0.2239 0.062 Uiso 1 1 calc R . .
H26C H 0.2895 -0.0461 0.2380 0.062 Uiso 1 1 calc R . .
C27 C 0.3653(8) 0.5739(7) 0.2707(6) 0.0288(15) Uani 1 1 d . A .
H27 H 0.2652 0.5294 0.2134 0.035 Uiso 1 1 calc R . .
C28 C 0.3894(14) 0.7238(9) 0.3211(9) 0.061(3) Uani 1 1 d . . .
H28A H 0.3223 0.7283 0.3560 0.092 Uiso 1 1 calc R A .
H28B H 0.3714 0.7677 0.2668 0.092 Uiso 1 1 calc R . .
H28C H 0.4901 0.7723 0.3730 0.092 Uiso 1 1 calc R . .
C29 C 0.4732(10) 0.5626(10) 0.2210(7) 0.044(2) Uani 1 1 d . . .
H29A H 0.4665 0.6131 0.1707 0.066 Uiso 1 1 calc R A .
H29B H 0.4505 0.4651 0.1843 0.066 Uiso 1 1 calc R . .
H29C H 0.5722 0.6022 0.2759 0.066 Uiso 1 1 calc R . .
C30 C 0.1253(9) 0.6342(7) 0.7866(5) 0.0203(14) Uani 1 1 d . . .
C31 C 0.1971(9) 0.7132(8) 0.9062(6) 0.0323(18) Uani 1 1 d D B .
C32 C 0.0785(12) 0.7260(15) 0.9464(7) 0.073(4) Uani 1 1 d D . .
H32A H 0.0126 0.6336 0.9352 0.110 Uiso 1 1 calc R B .
H32B H 0.0231 0.7732 0.9080 0.110 Uiso 1 1 calc R . .
H32C H 0.1242 0.7793 1.0217 0.110 Uiso 1 1 calc R . .
C33 C 0.2913(13) 0.6544(12) 0.9708(7) 0.066(3) Uani 1 1 d DU . .
H33A H 0.3112 0.6953 1.0451 0.099 Uiso 1 1 calc R B .
H33B H 0.3834 0.6750 0.9614 0.099 Uiso 1 1 calc R . .
H33C H 0.2416 0.5540 0.9484 0.099 Uiso 1 1 calc R . .
C34 C 0.2917(14) 0.8669(9) 0.9282(8) 0.066(3) Uani 1 1 d D . .
H34A H 0.3135 0.9225 0.9999 0.100 Uiso 1 1 calc R B .
H34B H 0.2377 0.9034 0.8780 0.100 Uiso 1 1 calc R . .
H34C H 0.3829 0.8709 0.9203 0.100 Uiso 1 1 calc R . .
C35 C 0.3585(7) 0.6287(7) 0.7639(5) 0.0227(13) Uani 1 1 d . . .
C36 C 0.4104(8) 0.5262(7) 0.7919(5) 0.0258(14) Uani 1 1 d . B .
C37 C 0.5575(8) 0.5507(8) 0.8172(6) 0.0327(16) Uani 1 1 d . . .
H37 H 0.5948 0.4837 0.8364 0.039 Uiso 1 1 calc R B .
C38 C 0.6510(8) 0.6688(9) 0.8152(6) 0.0349(17) Uani 1 1 d . B .
H38 H 0.7512 0.6832 0.8335 0.042 Uiso 1 1 calc R . .
C39 C 0.5972(8) 0.7664(8) 0.7862(6) 0.0343(16) Uani 1 1 d . . .
H39 H 0.6618 0.8477 0.7846 0.041 Uiso 1 1 calc R B .
C40 C 0.4501(8) 0.7486(7) 0.7590(5) 0.0275(15) Uani 1 1 d . B .
C41 C 0.3095(9) 0.3920(8) 0.7904(6) 0.0344(17) Uani 1 1 d . . .
H41 H 0.2218 0.4077 0.7973 0.041 Uiso 1 1 calc R B .
C42 C 0.3791(11) 0.3436(9) 0.8808(7) 0.044(2) Uani 1 1 d . B .
H42A H 0.4600 0.3192 0.8721 0.066 Uiso 1 1 calc R . .
H42B H 0.3061 0.2625 0.8804 0.066 Uiso 1 1 calc R . .
H42C H 0.4158 0.4181 0.9479 0.066 Uiso 1 1 calc R . .
C43 C 0.2584(14) 0.2785(9) 0.6863(8) 0.060(3) Uani 1 1 d . B .
H43A H 0.2014 0.3036 0.6291 0.090 Uiso 1 1 calc R . .
H43B H 0.1977 0.1915 0.6881 0.090 Uiso 1 1 calc R . .
H43C H 0.3432 0.2672 0.6747 0.090 Uiso 1 1 calc R . .
C44 C 0.3932(9) 0.8532(7) 0.7220(7) 0.0348(17) Uani 1 1 d . . .
H44 H 0.2985 0.8402 0.7295 0.042 Uiso 1 1 calc R B .
C45 C 0.4955(12) 1.0042(9) 0.7853(11) 0.075(4) Uani 1 1 d . B .
H45A H 0.5125 1.0222 0.8597 0.112 Uiso 1 1 calc R . .
H45B H 0.4506 1.0662 0.7588 0.112 Uiso 1 1 calc R . .
H45C H 0.5885 1.0204 0.7777 0.112 Uiso 1 1 calc R . .
C46 C 0.3639(16) 0.8265(14) 0.6061(10) 0.071(4) Uani 1 1 d . B .
H46A H 0.4564 0.8481 0.5975 0.107 Uiso 1 1 calc R . .
H46B H 0.3132 0.8850 0.5799 0.107 Uiso 1 1 calc R . .
H46C H 0.3030 0.7290 0.5662 0.107 Uiso 1 1 calc R . .
C47 C -0.0893(7) 0.5320(6) 0.6330(5) 0.0208(13) Uani 1 1 d . . .
C48 C -0.1562(8) 0.3879(7) 0.5960(6) 0.0268(14) Uani 1 1 d . A .
C49 C -0.2380(9) 0.3231(7) 0.4871(6) 0.0331(17) Uani 1 1 d . . .
H49 H -0.2832 0.2252 0.4601 0.040 Uiso 1 1 calc R A .
C50 C -0.2548(8) 0.3958(8) 0.4188(6) 0.0344(17) Uani 1 1 d . A .
H50 H -0.3108 0.3485 0.3458 0.041 Uiso 1 1 calc R . .
C51 C -0.1898(8) 0.5394(8) 0.4564(6) 0.0294(15) Uani 1 1 d . . .
H51 H -0.2027 0.5900 0.4090 0.035 Uiso 1 1 calc R A .
C52 C -0.1055(7) 0.6096(7) 0.5638(5) 0.0243(14) Uani 1 1 d . A .
C53 C -0.1468(9) 0.3085(7) 0.6725(6) 0.0309(16) Uani 1 1 d . . .
H53 H -0.0457 0.3522 0.7284 0.037 Uiso 1 1 calc R A .
C54 C -0.1756(13) 0.1553(9) 0.6253(8) 0.057(3) Uani 1 1 d . A .
H54A H -0.2787 0.1063 0.5785 0.085 Uiso 1 1 calc R . .
H54B H -0.1509 0.1162 0.6819 0.085 Uiso 1 1 calc R . .
H54C H -0.1155 0.1453 0.5852 0.085 Uiso 1 1 calc R . .
C55 C -0.2514(10) 0.3243(9) 0.7257(7) 0.042(2) Uani 1 1 d . A .
H55A H -0.2273 0.4226 0.7608 0.063 Uiso 1 1 calc R . .
H55B H -0.2422 0.2764 0.7777 0.063 Uiso 1 1 calc R . .
H55C H -0.3517 0.2840 0.6726 0.063 Uiso 1 1 calc R . .
C56 C -0.0402(8) 0.7670(7) 0.6088(6) 0.0287(15) Uani 1 1 d . . .
H56 H 0.0599 0.7931 0.6632 0.034 Uiso 1 1 calc R A .
C57 C -0.1268(9) 0.8238(8) 0.6645(7) 0.0376(18) Uani 1 1 d . A .
H57A H -0.2253 0.8019 0.6131 0.056 Uiso 1 1 calc R . .
H57B H -0.0780 0.9243 0.6974 0.056 Uiso 1 1 calc R . .
H57C H -0.1326 0.7816 0.7186 0.056 Uiso 1 1 calc R . .
C58 C -0.0233(12) 0.8364(9) 0.5261(8) 0.053(2) Uani 1 1 d . A .
H58A H 0.0262 0.7940 0.4879 0.079 Uiso 1 1 calc R . .
H58B H 0.0343 0.9353 0.5616 0.079 Uiso 1 1 calc R . .
H58C H -0.1198 0.8237 0.4766 0.079 Uiso 1 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'
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
N1 Tl1 C18 61.7(2) . . ?
C1 N1 C6 130.1(7) . . ?
C1 N1 Tl1 125.6(5) . . ?
C6 N1 Tl1 104.3(4) . . ?
C1 N2 C18 120.4(6) . . ?
C30 N3 C35 131.5(7) . . ?
C30 N4 C47 120.5(6) . . ?
N2 C1 N1 122.9(7) . . ?
N2 C1 C2 112.6(8) . . ?
N1 C1 C2 124.5(8) . . ?
C5A C2 C4 132.9(12) . . ?
C5A C2 C5 48.0(11) . . ?
C4 C2 C5 112.5(13) . . ?
C5A C2 C3A 112.7(11) . . ?
C4 C2 C3A 42.6(9) . . ?
C5 C2 C3A 132.8(11) . . ?
C5A C2 C1 111.8(10) . . ?
C4 C2 C1 115.3(10) . . ?
C5 C2 C1 110.8(10) . . ?
C3A C2 C1 116.3(9) . . ?
C5A C2 C4A 112.0(12) . . ?
C4 C2 C4A 58.1(11) . . ?
C5 C2 C4A 65.7(10) . . ?
C3A C2 C4A 99.9(9) . . ?
C1 C2 C4A 103.1(8) . . ?
C5A C2 C3 55.3(11) . . ?
C4 C2 C3 110.0(12) . . ?
C5 C2 C3 102.5(11) . . ?
C3A C2 C3 68.9(9) . . ?
C1 C2 C3 104.5(9) . . ?
C4A C2 C3 152.3(11) . . ?
N1 C6 C7 121.0(6) . . ?
N1 C6 C11 119.6(6) . . ?
C7 C6 C11 119.1(6) . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 C12 118.8(7) . . ?
C6 C7 C12 120.9(7) . . ?
C7 C8 C9 120.2(7) . . ?
C10 C9 C8 119.8(6) . . ?
C11 C10 C9 121.5(7) . . ?
C10 C11 C6 119.1(7) . . ?
C10 C11 C15 119.7(7) . . ?
C6 C11 C15 121.2(7) . . ?
C13 C12 C14 110.2(10) . . ?
C13 C12 C7 110.7(8) . . ?
C14 C12 C7 112.9(8) . . ?
C11 C15 C16 110.5(7) . . ?
C11 C15 C17 112.5(7) . . ?
C16 C15 C17 108.5(7) . . ?
N2 C18 C19 120.6(6) . . ?
N2 C18 C23 119.4(6) . . ?
C19 C18 C23 119.8(6) . . ?
N2 C18 Tl1 109.5(4) . . ?
C19 C18 Tl1 81.4(4) . . ?
C23 C18 Tl1 84.4(4) . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 C24 122.4(6) . . ?
C18 C19 C24 118.4(6) . . ?
C19 C20 C21 122.1(6) . . ?
C22 C21 C20 118.7(7) . . ?
C21 C22 C23 121.7(6) . . ?
C22 C23 C18 118.6(6) . . ?
C22 C23 C27 121.8(6) . . ?
C18 C23 C27 119.5(6) . . ?
C25 C24 C19 113.1(6) . . ?
C25 C24 C26 110.5(7) . . ?
C19 C24 C26 109.5(6) . . ?
C28 C27 C29 111.1(8) . . ?
C28 C27 C23 113.7(7) . . ?
C29 C27 C23 108.6(6) . . ?
N4 C30 N3 122.1(7) . . ?
N4 C30 C31 115.8(8) . . ?
N3 C30 C31 122.0(8) . . ?
C33 C31 C32 110.1(9) . . ?
C33 C31 C30 115.4(7) . . ?
C32 C31 C30 109.4(7) . . ?
C33 C31 C34 107.7(9) . . ?
C32 C31 C34 103.6(9) . . ?
C30 C31 C34 109.9(7) . . ?
C40 C35 C36 121.8(6) . . ?
C40 C35 N3 119.1(6) . . ?
C36 C35 N3 119.0(6) . . ?
C37 C36 C35 117.4(7) . . ?
C37 C36 C41 120.7(6) . . ?
C35 C36 C41 121.8(6) . . ?
C38 C37 C36 122.2(7) . . ?
C37 C38 C39 119.3(7) . . ?
C38 C39 C40 121.8(7) . . ?
C39 C40 C35 117.5(7) . . ?
C39 C40 C44 120.5(7) . . ?
C35 C40 C44 122.0(6) . . ?
C36 C41 C43 110.5(7) . . ?
C36 C41 C42 113.0(7) . . ?
C43 C41 C42 109.3(7) . . ?
C40 C44 C46 109.9(8) . . ?
C40 C44 C45 113.8(8) . . ?
C46 C44 C45 109.4(9) . . ?
C48 C47 C52 121.3(6) . . ?
C48 C47 N4 118.6(6) . . ?
C52 C47 N4 120.0(5) . . ?
C48 C47 Tl1A 84.3(4) . . ?
C52 C47 Tl1A 80.3(4) . . ?
N4 C47 Tl1A 110.0(4) . . ?
C47 C48 C49 117.3(6) . . ?
C47 C48 C53 120.2(6) . . ?
C49 C48 C53 122.4(6) . . ?
C50 C49 C48 122.4(6) . . ?
C49 C50 C51 119.9(6) . . ?
C50 C51 C52 120.3(6) . . ?
C51 C52 C47 118.7(6) . . ?
C51 C52 C56 121.8(6) . . ?
C47 C52 C56 119.3(6) . . ?
C48 C53 C54 115.2(7) . . ?
C48 C53 C55 109.3(6) . . ?
C54 C53 C55 109.8(7) . . ?
C52 C56 C57 111.3(6) . . ?
C52 C56 C58 113.3(6) . . ?
C57 C56 C58 110.7(6) . . ?
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 N1 2.445(7) . ?
Tl1 C18 2.882(7) . ?
Tl1A C47 2.881(7) . ?
N1 C1 1.366(11) . ?
N1 C6 1.397(9) . ?
N2 C1 1.299(10) . ?
N2 C18 1.412(8) . ?
N3 C30 1.352(10) . ?
N3 C35 1.454(10) . ?
N4 C30 1.283(10) . ?
N4 C47 1.416(8) . ?
C1 C2 1.562(12) . ?
C2 C5A 1.445(15) . ?
C2 C4 1.465(14) . ?
C2 C5 1.528(15) . ?
C2 C3A 1.554(12) . ?
C2 C4A 1.594(14) . ?
C2 C3 1.596(14) . ?
C6 C7 1.412(10) . ?
C6 C11 1.420(10) . ?
C7 C8 1.389(10) . ?
C7 C12 1.534(11) . ?
C8 C9 1.389(11) . ?
C9 C10 1.389(11) . ?
C10 C11 1.381(11) . ?
C11 C15 1.523(11) . ?
C12 C13 1.514(14) . ?
C12 C14 1.526(13) . ?
C15 C16 1.540(11) . ?
C15 C17 1.546(10) . ?
C18 C19 1.415(9) . ?
C18 C23 1.421(9) . ?
C19 C20 1.377(10) . ?
C19 C24 1.531(9) . ?
C20 C21 1.394(11) . ?
C21 C22 1.389(11) . ?
C22 C23 1.397(10) . ?
C23 C27 1.529(9) . ?
C24 C25 1.525(11) . ?
C24 C26 1.535(11) . ?
C27 C28 1.516(11) . ?
C27 C29 1.519(11) . ?
C30 C31 1.546(11) . ?
C31 C33 1.487(10) . ?
C31 C32 1.539(11) . ?
C31 C34 1.567(11) . ?
C35 C40 1.401(10) . ?
C35 C36 1.420(10) . ?
C36 C37 1.390(10) . ?
C36 C41 1.518(11) . ?
C37 C38 1.377(11) . ?
C38 C39 1.386(11) . ?
C39 C40 1.401(10) . ?
C40 C44 1.512(10) . ?
C41 C43 1.520(12) . ?
C41 C42 1.530(11) . ?
C44 C46 1.522(14) . ?
C44 C45 1.538(12) . ?
C47 C48 1.399(9) . ?
C47 C52 1.415(9) . ?
C48 C49 1.408(10) . ?
C48 C53 1.510(10) . ?
C49 C50 1.365(11) . ?
C50 C51 1.392(11) . ?
C51 C52 1.399(10) . ?
C52 C56 1.524(9) . ?
C53 C54 1.528(10) . ?
C53 C55 1.532(12) . ?
C56 C57 1.531(11) . ?
C56 C58 1.546(10) . ?
