#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051893.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_7051893
loop_
_publ_author_name
'Jin, Guoxia'
'Jones, Cameron'
'Junk, Peter C.'
'Stasch, Andreas'
'Woodul, William D.'
_publ_section_title
;
 Group 13 metal(i) and (ii) guanidinate complexes: effect of ligand
 backbone on metal oxidation state and coordination sphere
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              835
_journal_paper_doi               10.1039/b718799h
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C32 H48 N3 Tl'
_chemical_formula_weight         679.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.940(4)
_cell_length_b                   17.922(4)
_cell_length_c                   20.153(4)
_cell_measurement_temperature    150(2)
_cell_volume                     6196(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37199
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    5.236
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         13411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0178P)²+9.1428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                10290
_reflns_number_total             13411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718799h.txt
_cod_data_source_block           compound10
_cod_original_cell_volume        6196(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051893
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.432753(10) 0.087693(10) 0.006470(8) 0.03174(6) Uani 1 1 d . . .
N1 N 0.45646(18) 0.09349(17) 0.13209(16) 0.0195(7) Uani 1 1 d . . .
C1 C 0.4050(2) 0.1171(2) 0.16507(19) 0.0181(8) Uani 1 1 d . . .
Tl2 Tl 0.083290(10) 0.930221(10) 0.491859(8) 0.03122(6) Uani 1 1 d . . .
N2 N 0.34074(18) 0.15339(17) 0.13373(15) 0.0186(7) Uani 1 1 d . . .
C2 C 0.5127(2) 0.0365(2) 0.15601(19) 0.0213(9) Uani 1 1 d . . .
N3 N 0.41787(17) 0.10290(17) 0.23636(15) 0.0174(7) Uani 1 1 d . . .
C3 C 0.4917(2) -0.0380(2) 0.1672(2) 0.0253(9) Uani 1 1 d . . .
N4 N 0.07526(18) 0.95054(17) 0.37063(15) 0.0184(7) Uani 1 1 d . . .
C4 C 0.5502(3) -0.0919(2) 0.1831(2) 0.0352(11) Uani 1 1 d . . .
H4 H 0.5370 -0.1416 0.1918 0.042 Uiso 1 1 calc R . .
N5 N 0.14476(18) 0.84448(16) 0.35383(16) 0.0192(7) Uani 1 1 d . . .
C5 C 0.6262(3) -0.0761(3) 0.1868(2) 0.0385(12) Uani 1 1 d . . .
H5 H 0.6644 -0.1145 0.1966 0.046 Uiso 1 1 calc R . .
N6 N 0.07234(18) 0.90842(16) 0.25699(15) 0.0178(7) Uani 1 1 d . . .
C6 C 0.6464(3) -0.0040(3) 0.1763(2) 0.0327(11) Uani 1 1 d . . .
H6 H 0.6991 0.0071 0.1793 0.039 Uiso 1 1 calc R . .
C7 C 0.5914(2) 0.0532(2) 0.1612(2) 0.0253(9) Uani 1 1 d . . .
C8 C 0.4076(3) -0.0605(2) 0.1593(2) 0.0306(10) Uani 1 1 d . . .
H8 H 0.3764 -0.0137 0.1560 0.037 Uiso 1 1 calc R . .
C9 C 0.3982(3) -0.1051(3) 0.2203(2) 0.0425(12) Uani 1 1 d . . .
H9A H 0.4239 -0.1537 0.2220 0.064 Uiso 1 1 calc R . .
H9B H 0.3427 -0.1127 0.2149 0.064 Uiso 1 1 calc R . .
H9C H 0.4221 -0.0779 0.2635 0.064 Uiso 1 1 calc R . .
C10 C 0.3738(3) -0.1045(3) 0.0915(2) 0.0465(13) Uani 1 1 d . . .
H10A H 0.3756 -0.0735 0.0519 0.070 Uiso 1 1 calc R . .
H10B H 0.3197 -0.1181 0.0869 0.070 Uiso 1 1 calc R . .
H10C H 0.4047 -0.1498 0.0925 0.070 Uiso 1 1 calc R . .
C11 C 0.6170(2) 0.1334(2) 0.1551(2) 0.0304(10) Uani 1 1 d . . .
H11 H 0.5715 0.1667 0.1527 0.036 Uiso 1 1 calc R . .
C12 C 0.6836(3) 0.1565(3) 0.2187(3) 0.0547(15) Uani 1 1 d . . .
H12A H 0.6700 0.1440 0.2610 0.082 Uiso 1 1 calc R . .
H12B H 0.6923 0.2104 0.2173 0.082 Uiso 1 1 calc R . .
H12C H 0.7313 0.1300 0.2185 0.082 Uiso 1 1 calc R . .
C13 C 0.6415(3) 0.1462(3) 0.0902(3) 0.0482(13) Uani 1 1 d . . .
H13A H 0.6837 0.1117 0.0897 0.072 Uiso 1 1 calc R . .
H13B H 0.6598 0.1977 0.0898 0.072 Uiso 1 1 calc R . .
H13C H 0.5969 0.1376 0.0492 0.072 Uiso 1 1 calc R . .
C14 C 0.3244(2) 0.1686(2) 0.06332(19) 0.0190(8) Uani 1 1 d . . .
C15 C 0.2693(2) 0.1246(2) 0.01360(19) 0.0194(8) Uani 1 1 d . . .
C16 C 0.2519(2) 0.1427(2) -0.0565(2) 0.0283(10) Uani 1 1 d . . .
H16 H 0.2158 0.1128 -0.0898 0.034 Uiso 1 1 calc R . .
C17 C 0.2862(2) 0.2035(2) -0.0784(2) 0.0308(10) Uani 1 1 d . . .
H17 H 0.2742 0.2149 -0.1264 0.037 Uiso 1 1 calc R . .
C18 C 0.3384(2) 0.2474(2) -0.0297(2) 0.0275(10) Uani 1 1 d . . .
H18 H 0.3611 0.2895 -0.0450 0.033 Uiso 1 1 calc R . .
C19 C 0.3582(2) 0.2319(2) 0.0405(2) 0.0229(9) Uani 1 1 d . . .
C20 C 0.2275(2) 0.0620(2) 0.0383(2) 0.0235(9) Uani 1 1 d . . .
H20 H 0.2651 0.0387 0.0799 0.028 Uiso 1 1 calc R . .
C21 C 0.1613(3) 0.0968(3) 0.0616(2) 0.0351(11) Uani 1 1 d . . .
H21A H 0.1831 0.1320 0.0996 0.053 Uiso 1 1 calc R . .
H21B H 0.1328 0.0574 0.0776 0.053 Uiso 1 1 calc R . .
H21C H 0.1257 0.1234 0.0225 0.053 Uiso 1 1 calc R . .
C22 C 0.1965(3) 0.0005(3) -0.0151(2) 0.0385(11) Uani 1 1 d . . .
H22A H 0.1558 0.0209 -0.0546 0.058 Uiso 1 1 calc R . .
H22B H 0.1745 -0.0398 0.0063 0.058 Uiso 1 1 calc R . .
H22C H 0.2391 -0.0192 -0.0312 0.058 Uiso 1 1 calc R . .
C23 C 0.4111(3) 0.2825(2) 0.0947(2) 0.0295(10) Uani 1 1 d . . .
H23 H 0.4386 0.2507 0.1352 0.035 Uiso 1 1 calc R . .
C24 C 0.3610(3) 0.3386(2) 0.1200(2) 0.0434(13) Uani 1 1 d . . .
H24A H 0.3938 0.3659 0.1601 0.065 Uiso 1 1 calc R . .
H24B H 0.3200 0.3119 0.1335 0.065 Uiso 1 1 calc R . .
H24C H 0.3372 0.3738 0.0826 0.065 Uiso 1 1 calc R . .
C25 C 0.4734(3) 0.3227(3) 0.0702(3) 0.0505(14) Uani 1 1 d . . .
H25A H 0.5020 0.2863 0.0508 0.076 Uiso 1 1 calc R . .
H25B H 0.5097 0.3482 0.1096 0.076 Uiso 1 1 calc R . .
H25C H 0.4485 0.3593 0.0345 0.076 Uiso 1 1 calc R . .
C26 C 0.4973(2) 0.1136(2) 0.2840(2) 0.0236(9) Uani 1 1 d . . .
H26 H 0.5343 0.0919 0.2605 0.028 Uiso 1 1 calc R . .
C27 C 0.5064(3) 0.0684(2) 0.3498(2) 0.0302(10) Uani 1 1 d . . .
H27A H 0.5574 0.0802 0.3836 0.036 Uiso 1 1 calc R . .
H27B H 0.5061 0.0146 0.3387 0.036 Uiso 1 1 calc R . .
C28 C 0.4418(3) 0.0843(3) 0.3830(2) 0.0369(11) Uani 1 1 d . . .
H28A H 0.4478 0.0514 0.4236 0.044 Uiso 1 1 calc R . .
H28B H 0.4453 0.1367 0.3991 0.044 Uiso 1 1 calc R . .
C29 C 0.3626(3) 0.0708(3) 0.3301(2) 0.0355(11) Uani 1 1 d . . .
H29A H 0.3210 0.0840 0.3511 0.043 Uiso 1 1 calc R . .
H29B H 0.3574 0.0172 0.3181 0.043 Uiso 1 1 calc R . .
C30 C 0.3516(2) 0.1164(2) 0.2637(2) 0.0261(9) Uani 1 1 d . . .
H30 H 0.3044 0.0959 0.2287 0.031 Uiso 1 1 calc R . .
C31 C 0.5206(3) 0.1952(2) 0.2995(2) 0.0324(10) Uani 1 1 d . . .
H31A H 0.5086 0.2233 0.2560 0.049 Uiso 1 1 calc R . .
H31B H 0.5766 0.1983 0.3232 0.049 Uiso 1 1 calc R . .
H31C H 0.4916 0.2163 0.3294 0.049 Uiso 1 1 calc R . .
C32 C 0.3337(3) 0.1987(3) 0.2749(2) 0.0397(12) Uani 1 1 d . . .
H32A H 0.3682 0.2160 0.3194 0.060 Uiso 1 1 calc R . .
H32B H 0.2793 0.2034 0.2749 0.060 Uiso 1 1 calc R . .
H32C H 0.3421 0.2291 0.2373 0.060 Uiso 1 1 calc R . .
C33 C 0.0981(2) 0.9006(2) 0.32940(19) 0.0183(8) Uani 1 1 d . . .
C34 C 0.0093(2) 0.9984(2) 0.34871(19) 0.0187(8) Uani 1 1 d . . .
C35 C -0.0680(2) 0.9709(2) 0.32649(19) 0.0226(9) Uani 1 1 d . . .
C36 C -0.1297(2) 1.0210(2) 0.3161(2) 0.0275(10) Uani 1 1 d . . .
H36 H -0.1817 1.0027 0.3012 0.033 Uiso 1 1 calc R . .
C37 C -0.1172(3) 1.0963(2) 0.3269(2) 0.0317(10) Uani 1 1 d . . .
H37 H -0.1601 1.1294 0.3209 0.038 Uiso 1 1 calc R . .
C38 C -0.0422(2) 1.1233(2) 0.3463(2) 0.0276(10) Uani 1 1 d . . .
H38 H -0.0340 1.1756 0.3524 0.033 Uiso 1 1 calc R . .
C39 C 0.0223(2) 1.0762(2) 0.35743(19) 0.0209(9) Uani 1 1 d . . .
C40 C -0.0856(2) 0.8882(2) 0.3150(2) 0.0264(10) Uani 1 1 d . . .
H40 H -0.0351 0.8616 0.3205 0.032 Uiso 1 1 calc R . .
C41 C -0.1222(3) 0.8562(3) 0.3682(3) 0.0517(14) Uani 1 1 d . . .
H41A H -0.0865 0.8630 0.4149 0.078 Uiso 1 1 calc R . .
H41B H -0.1324 0.8028 0.3592 0.078 Uiso 1 1 calc R . .
H41C H -0.1714 0.8821 0.3646 0.078 Uiso 1 1 calc R . .
C42 C -0.1383(3) 0.8726(3) 0.2418(2) 0.0431(12) Uani 1 1 d . . .
H42A H -0.1428 0.8185 0.2340 0.065 Uiso 1 1 calc R . .
H42B H -0.1158 0.8954 0.2078 0.065 Uiso 1 1 calc R . .
H42C H -0.1901 0.8937 0.2365 0.065 Uiso 1 1 calc R . .
C43 C 0.1030(3) 1.1094(2) 0.3759(2) 0.0289(10) Uani 1 1 d . . .
H43 H 0.1402 1.0685 0.3738 0.035 Uiso 1 1 calc R . .
C44 C 0.1274(3) 1.1407(3) 0.4496(2) 0.0401(12) Uani 1 1 d . . .
H44A H 0.0911 1.1803 0.4533 0.060 Uiso 1 1 calc R . .
H44B H 0.1802 1.1612 0.4602 0.060 Uiso 1 1 calc R . .
H44C H 0.1265 1.1008 0.4825 0.060 Uiso 1 1 calc R . .
C45 C 0.1101(3) 1.1707(2) 0.3246(2) 0.0377(12) Uani 1 1 d . . .
H45A H 0.0937 1.1507 0.2773 0.057 Uiso 1 1 calc R . .
H45B H 0.1644 1.1873 0.3359 0.057 Uiso 1 1 calc R . .
H45C H 0.0768 1.2130 0.3280 0.057 Uiso 1 1 calc R . .
C46 C 0.1673(2) 0.8284(2) 0.4247(2) 0.0205(9) Uani 1 1 d . . .
C47 C 0.1311(2) 0.7689(2) 0.4501(2) 0.0237(9) Uani 1 1 d . . .
C48 C 0.1586(3) 0.7495(2) 0.5201(2) 0.0318(10) Uani 1 1 d . . .
H48 H 0.1344 0.7096 0.5370 0.038 Uiso 1 1 calc R . .
C49 C 0.2200(3) 0.7870(2) 0.5653(2) 0.0317(10) Uani 1 1 d . . .
H49 H 0.2382 0.7729 0.6127 0.038 Uiso 1 1 calc R . .
C50 C 0.2546(2) 0.8451(2) 0.5405(2) 0.0296(10) Uani 1 1 d . . .
H50 H 0.2968 0.8709 0.5716 0.035 Uiso 1 1 calc R . .
C51 C 0.2297(2) 0.8672(2) 0.4714(2) 0.0224(9) Uani 1 1 d . . .
C52 C 0.0666(2) 0.7256(2) 0.3986(2) 0.0272(10) Uani 1 1 d . . .
H52 H 0.0360 0.7622 0.3637 0.033 Uiso 1 1 calc R . .
C53 C 0.1024(3) 0.6693(2) 0.3593(2) 0.0358(11) Uani 1 1 d . . .
H53A H 0.1369 0.6955 0.3374 0.054 Uiso 1 1 calc R . .
H53B H 0.0607 0.6445 0.3236 0.054 Uiso 1 1 calc R . .
H53C H 0.1323 0.6320 0.3918 0.054 Uiso 1 1 calc R . .
C54 C 0.0097(3) 0.6874(3) 0.4312(3) 0.0423(12) Uani 1 1 d . . .
H54A H 0.0367 0.6474 0.4622 0.063 Uiso 1 1 calc R . .
H54B H -0.0338 0.6663 0.3946 0.063 Uiso 1 1 calc R . .
H54C H -0.0102 0.7241 0.4579 0.063 Uiso 1 1 calc R . .
C55 C 0.2732(2) 0.9273(2) 0.4446(2) 0.0256(9) Uani 1 1 d . . .
H55 H 0.2382 0.9451 0.3990 0.031 Uiso 1 1 calc R . .
C56 C 0.3458(3) 0.8929(3) 0.4312(3) 0.0451(13) Uani 1 1 d . . .
H56A H 0.3735 0.9312 0.4129 0.068 Uiso 1 1 calc R . .
H56B H 0.3301 0.8523 0.3974 0.068 Uiso 1 1 calc R . .
H56C H 0.3803 0.8732 0.4748 0.068 Uiso 1 1 calc R . .
C57 C 0.2954(3) 0.9951(2) 0.4924(2) 0.0349(11) Uani 1 1 d . . .
H57A H 0.2493 1.0133 0.5042 0.052 Uiso 1 1 calc R . .
H57B H 0.3155 1.0347 0.4688 0.052 Uiso 1 1 calc R . .
H57C H 0.3356 0.9808 0.5350 0.052 Uiso 1 1 calc R . .
C58 C 0.0785(2) 0.9826(2) 0.22754(19) 0.0188(8) Uani 1 1 d . . .
H58 H 0.0591 1.0193 0.2560 0.023 Uiso 1 1 calc R . .
C59 C 0.0234(2) 0.9874(2) 0.15411(19) 0.0236(9) Uani 1 1 d . . .
H59A H -0.0311 0.9867 0.1562 0.028 Uiso 1 1 calc R . .
H59B H 0.0319 1.0354 0.1331 0.028 Uiso 1 1 calc R . .
C60 C 0.0348(3) 0.9237(2) 0.1081(2) 0.0265(10) Uani 1 1 d . . .
H60A H -0.0042 0.9273 0.0619 0.032 Uiso 1 1 calc R . .
H60B H 0.0874 0.9267 0.1018 0.032 Uiso 1 1 calc R . .
C61 C 0.0256(3) 0.8499(2) 0.14208(19) 0.0258(10) Uani 1 1 d . . .
H61A H 0.0347 0.8084 0.1130 0.031 Uiso 1 1 calc R . .
H61B H -0.0286 0.8457 0.1445 0.031 Uiso 1 1 calc R . .
C62 C 0.0822(2) 0.8426(2) 0.2155(2) 0.0223(9) Uani 1 1 d . . .
H62 H 0.0651 0.7980 0.2371 0.027 Uiso 1 1 calc R . .
C63 C 0.1626(2) 1.0055(2) 0.2328(2) 0.0291(10) Uani 1 1 d . . .
H63A H 0.1967 0.9937 0.2792 0.044 Uiso 1 1 calc R . .
H63B H 0.1644 1.0593 0.2244 0.044 Uiso 1 1 calc R . .
H63C H 0.1802 0.9782 0.1980 0.044 Uiso 1 1 calc R . .
C64 C 0.1650(3) 0.8261(2) 0.2126(2) 0.0319(11) Uani 1 1 d . . .
H64A H 0.1781 0.8601 0.1796 0.048 Uiso 1 1 calc R . .
H64B H 0.1678 0.7745 0.1976 0.048 Uiso 1 1 calc R . .
H64C H 0.2019 0.8332 0.2588 0.048 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
C1 N1 C2 125.3(3) . . ?
C1 N1 Tl1 125.8(3) . . ?
C2 N1 Tl1 102.3(2) . . ?
N2 C1 N1 123.2(3) . . ?
N2 C1 N3 116.0(3) . . ?
N1 C1 N3 120.8(3) . . ?
C1 N2 C14 118.9(3) . . ?
C7 C2 N1 117.9(3) . . ?
C7 C2 C3 119.4(4) . . ?
N1 C2 C3 122.3(4) . . ?
C1 N3 C30 116.3(3) . . ?
C1 N3 C26 118.6(3) . . ?
C30 N3 C26 117.8(3) . . ?
C4 C3 C2 118.1(4) . . ?
C4 C3 C8 119.8(4) . . ?
C2 C3 C8 122.1(3) . . ?
C33 N4 C34 125.3(3) . . ?
C33 N4 Tl2 125.0(2) . . ?
C34 N4 Tl2 101.6(2) . . ?
C5 C4 C3 122.5(4) . . ?
C33 N5 C46 120.4(3) . . ?
C4 C5 C6 119.2(4) . . ?
C33 N6 C58 117.9(3) . . ?
C33 N6 C62 116.7(3) . . ?
C58 N6 C62 117.0(3) . . ?
C5 C6 C7 121.6(4) . . ?
C6 C7 C2 119.2(4) . . ?
C6 C7 C11 120.0(4) . . ?
C2 C7 C11 120.7(4) . . ?
C9 C8 C3 113.3(4) . . ?
C9 C8 C10 109.9(4) . . ?
C3 C8 C10 110.4(4) . . ?
C13 C11 C7 112.6(4) . . ?
C13 C11 C12 109.2(4) . . ?
C7 C11 C12 111.6(4) . . ?
N2 C14 C15 120.4(3) . . ?
N2 C14 C19 120.3(3) . . ?
C15 C14 C19 119.2(3) . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 C20 121.4(4) . . ?
C14 C15 C20 119.2(3) . . ?
C17 C16 C15 121.2(4) . . ?
C16 C17 C18 119.4(4) . . ?
C19 C18 C17 121.9(4) . . ?
C18 C19 C14 119.0(4) . . ?
C18 C19 C23 122.3(4) . . ?
C14 C19 C23 118.6(3) . . ?
C15 C20 C22 114.7(3) . . ?
C15 C20 C21 107.6(3) . . ?
C22 C20 C21 110.7(4) . . ?
C19 C23 C25 114.2(4) . . ?
C19 C23 C24 109.1(4) . . ?
C25 C23 C24 110.8(4) . . ?
N3 C26 C27 109.5(3) . . ?
N3 C26 C31 114.2(3) . . ?
C27 C26 C31 112.1(3) . . ?
C26 C27 C28 112.4(3) . . ?
C29 C28 C27 109.6(4) . . ?
C28 C29 C30 112.5(3) . . ?
N3 C30 C29 109.2(3) . . ?
N3 C30 C32 116.1(3) . . ?
C29 C30 C32 111.3(3) . . ?
N5 C33 N4 123.3(3) . . ?
N5 C33 N6 116.6(3) . . ?
N4 C33 N6 120.1(3) . . ?
C35 C34 C39 119.5(3) . . ?
C35 C34 N4 122.5(3) . . ?
C39 C34 N4 117.6(3) . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 C40 119.0(4) . . ?
C34 C35 C40 121.9(3) . . ?
C37 C36 C35 121.6(4) . . ?
C38 C37 C36 119.4(4) . . ?
C37 C38 C39 121.9(4) . . ?
C38 C39 C34 118.5(4) . . ?
C38 C39 C43 119.5(4) . . ?
C34 C39 C43 122.0(3) . . ?
C35 C40 C41 111.9(3) . . ?
C35 C40 C42 111.6(4) . . ?
C41 C40 C42 109.8(4) . . ?
C39 C43 C44 111.5(3) . . ?
C39 C43 C45 112.2(4) . . ?
C44 C43 C45 109.5(4) . . ?
N5 C46 C51 121.0(3) . . ?
N5 C46 C47 119.8(4) . . ?
C51 C46 C47 119.0(4) . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 C52 122.3(4) . . ?
C46 C47 C52 118.3(4) . . ?
C49 C48 C47 121.5(4) . . ?
C50 C49 C48 119.1(4) . . ?
C49 C50 C51 122.1(4) . . ?
C50 C51 C46 119.1(4) . . ?
C50 C51 C55 120.7(4) . . ?
C46 C51 C55 120.0(3) . . ?
C47 C52 C54 113.9(4) . . ?
C47 C52 C53 109.8(3) . . ?
C54 C52 C53 111.2(3) . . ?
C51 C55 C57 113.9(3) . . ?
C51 C55 C56 109.1(3) . . ?
C57 C55 C56 110.6(4) . . ?
N6 C58 C59 109.8(3) . . ?
N6 C58 C63 113.7(3) . . ?
C59 C58 C63 113.4(3) . . ?
C60 C59 C58 112.6(3) . . ?
C61 C60 C59 109.0(3) . . ?
C60 C61 C62 112.3(3) . . ?
N6 C62 C64 116.8(3) . . ?
N6 C62 C61 108.7(3) . . ?
C64 C62 C61 110.9(3) . . ?
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 2.443(3) . ?
N1 C1 1.354(4) . ?
N1 C2 1.417(5) . ?
C1 N2 1.313(5) . ?
C1 N3 1.410(4) . ?
Tl2 N4 2.432(3) . ?
N2 C14 1.389(5) . ?
C2 C7 1.417(5) . ?
C2 C3 1.424(5) . ?
N3 C30 1.470(5) . ?
N3 C26 1.479(5) . ?
C3 C4 1.392(6) . ?
C3 C8 1.523(6) . ?
N4 C33 1.363(5) . ?
N4 C34 1.423(5) . ?
C4 C5 1.374(6) . ?
N5 C33 1.309(5) . ?
N5 C46 1.396(5) . ?
C5 C6 1.375(6) . ?
N6 C33 1.403(5) . ?
N6 C58 1.473(4) . ?
N6 C62 1.486(5) . ?
C6 C7 1.393(6) . ?
C7 C11 1.525(6) . ?
C8 C9 1.518(6) . ?
C8 C10 1.540(6) . ?
C11 C13 1.515(6) . ?
C11 C12 1.532(6) . ?
C14 C15 1.422(5) . ?
C14 C19 1.424(5) . ?
C15 C16 1.392(5) . ?
C15 C20 1.513(5) . ?
C16 C17 1.386(6) . ?
C17 C18 1.386(6) . ?
C18 C19 1.382(5) . ?
C19 C23 1.521(6) . ?
C20 C22 1.527(6) . ?
C20 C21 1.532(5) . ?
C23 C25 1.528(6) . ?
C23 C24 1.531(6) . ?
C26 C27 1.522(5) . ?
C26 C31 1.529(5) . ?
C27 C28 1.525(6) . ?
C28 C29 1.525(6) . ?
C29 C30 1.530(5) . ?
C30 C32 1.539(6) . ?
C34 C35 1.415(5) . ?
C34 C39 1.417(5) . ?
C35 C36 1.394(5) . ?
C35 C40 1.519(6) . ?
C36 C37 1.375(6) . ?
C37 C38 1.375(6) . ?
C38 C39 1.396(5) . ?
C39 C43 1.508(6) . ?
C40 C41 1.525(6) . ?
C40 C42 1.527(6) . ?
C43 C44 1.527(6) . ?
C43 C45 1.539(6) . ?
C46 C51 1.416(6) . ?
C46 C47 1.419(5) . ?
C47 C48 1.395(5) . ?
C47 C52 1.522(6) . ?
C48 C49 1.382(6) . ?
C49 C50 1.379(6) . ?
C50 C51 1.389(5) . ?
C51 C55 1.519(5) . ?
C52 C54 1.528(5) . ?
C52 C53 1.533(5) . ?
C55 C57 1.529(6) . ?
C55 C56 1.535(6) . ?
C58 C59 1.523(5) . ?
C58 C63 1.536(5) . ?
C59 C60 1.523(5) . ?
C60 C61 1.520(5) . ?
C61 C62 1.536(5) . ?
C62 C64 1.531(5) . ?
