#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:16:34 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004238.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_7004238
loop_
_publ_author_name
'Kealey, Steven'
'Long, Nicholas J.'
'Miller, Philip W.'
'White, Andrew J. P.'
'Gee, Antony D.'
_publ_section_title
;
 ScorpoPhos: a novel phosphine-nitrogen ligand containing a
 tris(pyrazolyl)borate ligand core
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              2677
_journal_page_last               2679
_journal_paper_doi               10.1039/b804608p
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C66 H55 B N6 P3 Tl'
_chemical_formula_sum            'C66 H55 B N6 P3 Tl'
_chemical_formula_weight         1240.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   38.2173(2)
_cell_length_b                   38.2173(2)
_cell_length_c                   10.39625(8)
_cell_measurement_reflns_used    73880
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.3480
_cell_measurement_theta_min      3.6880
_cell_volume                     13150.05(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            173459
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.46
_diffrn_reflns_theta_min         3.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablets
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 25653 Friedel pairs'
_refine_ls_abs_structure_Flack   0.1593(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2095
_refine_ls_number_reflns         53602
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0328P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                42785
_reflns_number_total             53602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804608p.txt
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        13150.1(3)
_cod_original_sg_symbol_H-M      P3
_cod_database_code               7004238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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
Tl1A Tl 0.318841(4) 0.003523(4) -0.113666(13) 0.02791(3) Uani 1 1 d . . .
B1A B 0.32022(12) 0.00279(12) -0.4803(4) 0.0274(9) Uani 1 1 d . . .
H1A H 0.3208 0.0026 -0.5765 0.039(11) Uiso 1 1 calc R . .
P1A P 0.39051(3) -0.01791(3) -0.11198(9) 0.02801(19) Uani 1 1 d . . .
P2A P 0.34250(3) 0.09684(3) -0.12132(10) 0.0296(2) Uani 1 1 d . . .
P3A P 0.22488(3) -0.06792(3) -0.12299(10) 0.0301(2) Uani 1 1 d . . .
N1A N 0.37218(9) 0.03217(9) -0.3026(3) 0.0312(7) Uani 1 1 d . . .
N2A N 0.36380(9) 0.02699(9) -0.4308(3) 0.0292(7) Uani 1 1 d . . .
N3A N 0.29222(9) 0.02960(9) -0.3091(3) 0.0323(7) Uani 1 1 d . . .
N4A N 0.29563(9) 0.02327(9) -0.4359(3) 0.0314(7) Uani 1 1 d . . .
N5A N 0.29548(9) -0.04946(9) -0.3028(3) 0.0309(7) Uani 1 1 d . . .
N6A N 0.29921(10) -0.04100(9) -0.4321(3) 0.0330(7) Uani 1 1 d . . .
C7A C 0.40019(14) 0.04348(15) -0.6420(4) 0.0517(12) Uani 1 1 d . . .
H7A1 H 0.3921 0.0158 -0.6674 0.078 Uiso 1 1 calc R . .
H7A2 H 0.4278 0.0618 -0.6721 0.078 Uiso 1 1 calc R . .
H7A3 H 0.3817 0.0513 -0.6804 0.078 Uiso 1 1 calc R . .
C8A C 0.39877(12) 0.04585(12) -0.5001(4) 0.0362(9) Uani 1 1 d . . .
C9A C 0.43002(11) 0.06412(11) -0.4137(4) 0.0342(9) Uani 1 1 d . . .
H9AA H 0.4580 0.0800 -0.4331 0.041 Uiso 1 1 calc R . .
C10A C 0.41222(10) 0.05448(10) -0.2899(4) 0.0301(8) Uani 1 1 d . . .
C11A C 0.43182(10) 0.06515(11) -0.1647(4) 0.0325(8) Uani 1 1 d . . .
C12A C 0.42611(10) 0.03526(11) -0.0739(4) 0.0296(8) Uani 1 1 d . . .
C13A C 0.44651(11) 0.04778(12) 0.0448(4) 0.0353(9) Uani 1 1 d . . .
H13A H 0.4429 0.0280 0.1070 0.042 Uiso 1 1 calc R . .
C14A C 0.47158(12) 0.08797(13) 0.0723(4) 0.0423(10) Uani 1 1 d . . .
H14A H 0.4852 0.0958 0.1526 0.051 Uiso 1 1 calc R . .
C15A C 0.47689(13) 0.11711(13) -0.0175(5) 0.0494(11) Uani 1 1 d . . .
H15A H 0.4940 0.1449 0.0016 0.059 Uiso 1 1 calc R . .
C16A C 0.45722(11) 0.10563(11) -0.1344(4) 0.0403(10) Uani 1 1 d . . .
H16A H 0.4611 0.1258 -0.1953 0.048 Uiso 1 1 calc R . .
C17A C 0.41517(11) -0.02760(11) -0.2478(4) 0.0303(8) Uani 1 1 d . . .
C18A C 0.45591(12) -0.00525(13) -0.2731(4) 0.0383(9) Uani 1 1 d . . .
H18A H 0.4731 0.0161 -0.2170 0.046 Uiso 1 1 calc R . .
C19A C 0.47218(13) -0.01393(14) -0.3819(4) 0.0466(11) Uani 1 1 d . . .
H19A H 0.5001 0.0022 -0.4017 0.056 Uiso 1 1 calc R . .
C20A C 0.44736(17) -0.04583(16) -0.4588(5) 0.0603(13) Uani 1 1 d . . .
H20A H 0.4582 -0.0523 -0.5311 0.072 Uiso 1 1 calc R . .
C21A C 0.40592(17) -0.06906(16) -0.4313(5) 0.0657(15) Uani 1 1 d . . .
H21A H 0.3887 -0.0915 -0.4839 0.079 Uiso 1 1 calc R . .
C22A C 0.39047(15) -0.05898(13) -0.3272(4) 0.0480(11) Uani 1 1 d . . .
H22A H 0.3623 -0.0740 -0.3101 0.058 Uiso 1 1 calc R . .
C23A C 0.39800(10) -0.04450(10) 0.0229(4) 0.0298(8) Uani 1 1 d . . .
C24A C 0.42534(11) -0.05779(12) 0.0252(4) 0.0372(9) Uani 1 1 d . . .
H24A H 0.4427 -0.0527 -0.0464 0.045 Uiso 1 1 calc R . .
C25A C 0.42812(12) -0.07854(13) 0.1302(4) 0.0406(9) Uani 1 1 d . . .
H25A H 0.4472 -0.0876 0.1301 0.049 Uiso 1 1 calc R . .
C26A C 0.40352(14) -0.08602(13) 0.2337(4) 0.0459(10) Uani 1 1 d . . .
H26A H 0.4051 -0.1006 0.3053 0.055 Uiso 1 1 calc R . .
C27A C 0.37645(19) -0.0724(2) 0.2342(5) 0.078(2) Uani 1 1 d . . .
H27A H 0.3601 -0.0765 0.3079 0.094 Uiso 1 1 calc R . .
C28A C 0.37286(16) -0.05263(17) 0.1272(5) 0.0648(15) Uani 1 1 d . . .
H28A H 0.3530 -0.0447 0.1260 0.078 Uiso 1 1 calc R . .
C29A C 0.27286(16) 0.03409(17) -0.6510(4) 0.0599(13) Uani 1 1 d . . .
H29A H 0.3003 0.0498 -0.6859 0.090 Uiso 1 1 calc R . .
H29B H 0.2563 0.0452 -0.6831 0.090 Uiso 1 1 calc R . .
H29C H 0.2609 0.0058 -0.6782 0.090 Uiso 1 1 calc R . .
C30A C 0.27450(12) 0.03630(12) -0.5076(4) 0.0378(9) Uani 1 1 d . . .
C31A C 0.25686(12) 0.05102(12) -0.4249(4) 0.0414(10) Uani 1 1 d . . .
H31A H 0.2400 0.0618 -0.4466 0.050 Uiso 1 1 calc R . .
C32A C 0.26915(10) 0.04677(10) -0.3018(4) 0.0306(8) Uani 1 1 d . . .
C33A C 0.25975(11) 0.05800(11) -0.1761(4) 0.0341(9) Uani 1 1 d . . .
C34A C 0.28934(11) 0.08156(11) -0.0857(4) 0.0327(8) Uani 1 1 d . . .
C35A C 0.27757(13) 0.09130(12) 0.0296(4) 0.0379(9) Uani 1 1 d . . .
H35A H 0.2974 0.1068 0.0924 0.046 Uiso 1 1 calc R . .
C36A C 0.23729(14) 0.07853(14) 0.0535(5) 0.0500(12) Uani 1 1 d . . .
H36A H 0.2298 0.0856 0.1322 0.060 Uiso 1 1 calc R . .
C37A C 0.20835(13) 0.05596(14) -0.0346(5) 0.0518(12) Uani 1 1 d . . .
H37A H 0.1808 0.0476 -0.0178 0.062 Uiso 1 1 calc R . .
C38A C 0.21910(12) 0.04527(13) -0.1478(4) 0.0423(10) Uani 1 1 d . . .
H38A H 0.1987 0.0290 -0.2080 0.051 Uiso 1 1 calc R . .
C39A C 0.35481(11) 0.13220(11) -0.2552(4) 0.0320(8) Uani 1 1 d . . .
C40A C 0.33416(12) 0.15295(11) -0.2807(4) 0.0376(9) Uani 1 1 d . . .
H40A H 0.3118 0.1485 -0.2290 0.045 Uiso 1 1 calc R . .
C41A C 0.34652(13) 0.18017(12) -0.3823(4) 0.0425(10) Uani 1 1 d . . .
H41A H 0.3322 0.1940 -0.4004 0.051 Uiso 1 1 calc R . .
C42A C 0.37888(14) 0.18733(14) -0.4565(4) 0.0482(11) Uani 1 1 d . . .
H42A H 0.3872 0.2062 -0.5252 0.058 Uiso 1 1 calc R . .
C43A C 0.39947(14) 0.16708(16) -0.4315(4) 0.0551(12) Uani 1 1 d . . .
H43A H 0.4222 0.1722 -0.4826 0.066 Uiso 1 1 calc R . .
C44A C 0.38723(12) 0.13922(14) -0.3320(4) 0.0427(10) Uani 1 1 d . . .
H44A H 0.4012 0.1249 -0.3166 0.051 Uiso 1 1 calc R . .
C45A C 0.36934(11) 0.13034(11) 0.0136(4) 0.0299(8) Uani 1 1 d . . .
C46A C 0.38987(11) 0.17196(11) 0.0097(4) 0.0320(8) Uani 1 1 d . . .
H46A H 0.3897 0.1853 -0.0674 0.038 Uiso 1 1 calc R . .
C47A C 0.41067(11) 0.19477(12) 0.1158(4) 0.0371(9) Uani 1 1 d . . .
H47A H 0.4249 0.2234 0.1105 0.045 Uiso 1 1 calc R . .
C48A C 0.41085(12) 0.17621(13) 0.2286(4) 0.0435(10) Uani 1 1 d . . .
H48A H 0.4252 0.1920 0.3012 0.052 Uiso 1 1 calc R . .
C49A C 0.39027(16) 0.13457(15) 0.2368(5) 0.0594(13) Uani 1 1 d . . .
H49A H 0.3897 0.1216 0.3154 0.071 Uiso 1 1 calc R . .
C50A C 0.37037(14) 0.11175(13) 0.1294(4) 0.0515(12) Uani 1 1 d . . .
H50A H 0.3572 0.0831 0.1340 0.062 Uiso 1 1 calc R . .
C51A C 0.28023(16) -0.07731(15) -0.6431(4) 0.0540(12) Uani 1 1 d . . .
H51A H 0.2601 -0.0700 -0.6691 0.081 Uiso 1 1 calc R . .
H51B H 0.2719 -0.1047 -0.6732 0.081 Uiso 1 1 calc R . .
H51C H 0.3065 -0.0582 -0.6808 0.081 Uiso 1 1 calc R . .
C52A C 0.28367(11) -0.07590(12) -0.5005(4) 0.0374(9) Uani 1 1 d . . .
C53A C 0.27021(12) -0.10723(12) -0.4142(4) 0.0398(9) Uani 1 1 d . . .
H53A H 0.2582 -0.1352 -0.4333 0.048 Uiso 1 1 calc R . .
C54A C 0.27798(11) -0.08922(11) -0.2915(4) 0.0337(8) Uani 1 1 d . . .
C55A C 0.26801(11) -0.10866(10) -0.1638(4) 0.0327(8) Uani 1 1 d . . .
C56A C 0.24297(11) -0.10273(11) -0.0761(4) 0.0315(8) Uani 1 1 d . . .
C57A C 0.23501(12) -0.12141(11) 0.0431(4) 0.0361(9) Uani 1 1 d . . .
H57A H 0.2181 -0.1179 0.1023 0.043 Uiso 1 1 calc R . .
C58A C 0.25161(13) -0.14533(12) 0.0768(4) 0.0431(10) Uani 1 1 d . . .
H58A H 0.2463 -0.1575 0.1595 0.052 Uiso 1 1 calc R . .
C59A C 0.27564(13) -0.15164(12) -0.0083(5) 0.0474(11) Uani 1 1 d . . .
H59A H 0.2865 -0.1683 0.0148 0.057 Uiso 1 1 calc R . .
C60A C 0.28350(12) -0.13349(11) -0.1266(5) 0.0412(10) Uani 1 1 d . . .
H60A H 0.3000 -0.1379 -0.1852 0.049 Uiso 1 1 calc R . .
C61A C 0.19582(10) -0.09191(11) -0.2702(4) 0.0329(8) Uani 1 1 d . . .
C62A C 0.19756(12) -0.06607(13) -0.3657(4) 0.0449(10) Uani 1 1 d . . .
H62A H 0.2112 -0.0378 -0.3495 0.054 Uiso 1 1 calc R . .
C63A C 0.17975(14) -0.08051(17) -0.4854(5) 0.0598(13) Uani 1 1 d . . .
H63A H 0.1811 -0.0623 -0.5502 0.072 Uiso 1 1 calc R . .
C64A C 0.15996(14) -0.12174(17) -0.5087(5) 0.0568(13) Uani 1 1 d . . .
H64A H 0.1478 -0.1320 -0.5900 0.068 Uiso 1 1 calc R . .
C65A C 0.15797(12) -0.14756(14) -0.4139(5) 0.0501(12) Uani 1 1 d . . .
H65A H 0.1442 -0.1758 -0.4302 0.060 Uiso 1 1 calc R . .
C66A C 0.17567(11) -0.13337(12) -0.2943(4) 0.0371(9) Uani 1 1 d . . .
H66A H 0.1741 -0.1517 -0.2296 0.045 Uiso 1 1 calc R . .
C67A C 0.18763(11) -0.07529(11) -0.0003(4) 0.0340(8) Uani 1 1 d . . .
C68A C 0.19698(12) -0.04207(12) 0.0757(4) 0.0405(10) Uani 1 1 d . . .
H68A H 0.2220 -0.0179 0.0628 0.049 Uiso 1 1 calc R . .
C69A C 0.17091(14) -0.04300(14) 0.1701(4) 0.0497(11) Uani 1 1 d . . .
H69A H 0.1780 -0.0196 0.2204 0.060 Uiso 1 1 calc R . .
C70A C 0.13446(14) -0.07815(15) 0.1909(5) 0.0554(12) Uani 1 1 d . . .
H70A H 0.1164 -0.0790 0.2554 0.066 Uiso 1 1 calc R . .
C71A C 0.12466(14) -0.11147(16) 0.1179(5) 0.0645(15) Uani 1 1 d . . .
H71A H 0.0998 -0.1357 0.1325 0.077 Uiso 1 1 calc R . .
C72A C 0.15087(13) -0.11049(14) 0.0217(5) 0.0565(13) Uani 1 1 d . . .
H72A H 0.1435 -0.1339 -0.0288 0.068 Uiso 1 1 calc R . .
Tl1B Tl 0.348751(4) 0.350913(4) 0.024220(12) 0.02695(3) Uani 1 1 d . . .
B1B B 0.35041(12) 0.35106(12) 0.3897(5) 0.0304(10) Uani 1 1 d . . .
H1B H 0.3508 0.3510 0.4859 0.011(8) Uiso 1 1 calc R . .
P1B P 0.44689(3) 0.41331(3) 0.03332(10) 0.0298(2) Uani 1 1 d . . .
P2B P 0.28452(3) 0.38623(3) 0.04518(10) 0.0309(2) Uani 1 1 d . . .
P3B P 0.31349(3) 0.25354(3) 0.02948(9) 0.02657(19) Uani 1 1 d . . .
N1B N 0.38110(9) 0.40345(9) 0.2134(3) 0.0288(7) Uani 1 1 d . . .
N2B N 0.37406(9) 0.39509(9) 0.3424(3) 0.0292(7) Uani 1 1 d . . .
N3B N 0.29740(8) 0.32842(9) 0.2159(3) 0.0269(6) Uani 1 1 d . . .
N4B N 0.30598(9) 0.33112(9) 0.3439(3) 0.0283(6) Uani 1 1 d . . .
N5B N 0.37086(8) 0.31946(9) 0.2120(3) 0.0266(6) Uani 1 1 d . . .
N6B N 0.37020(9) 0.32693(9) 0.3396(3) 0.0300(7) Uani 1 1 d . . .
C7B C 0.38482(18) 0.43141(15) 0.5521(5) 0.0681(16) Uani 1 1 d . . .
H7B1 H 0.3568 0.4139 0.5794 0.102 Uiso 1 1 calc R . .
H7B2 H 0.3941 0.4592 0.5800 0.102 Uiso 1 1 calc R . .
H7B3 H 0.4020 0.4219 0.5909 0.102 Uiso 1 1 calc R . .
C8B C 0.38735(12) 0.43024(12) 0.4096(4) 0.0380(9) Uani 1 1 d . . .
C9B C 0.40364(13) 0.46137(12) 0.3224(4) 0.0416(10) Uani 1 1 d . . .
H9BA H 0.4155 0.4894 0.3401 0.050 Uiso 1 1 calc R . .
C10B C 0.39915(10) 0.44309(10) 0.2012(4) 0.0288(8) Uani 1 1 d . . .
C11B C 0.41146(11) 0.46204(10) 0.0718(4) 0.0305(8) Uani 1 1 d . . .
C12B C 0.43413(10) 0.45218(10) -0.0117(3) 0.0278(7) Uani 1 1 d . . .
C13B C 0.44395(11) 0.47082(11) -0.1323(4) 0.0363(9) Uani 1 1 d . . .
H13B H 0.4590 0.4644 -0.1909 0.044 Uiso 1 1 calc R . .
C14B C 0.43220(12) 0.49861(12) -0.1687(4) 0.0397(9) Uani 1 1 d . . .
H14B H 0.4391 0.5109 -0.2513 0.048 Uiso 1 1 calc R . .
C15B C 0.41028(12) 0.50824(12) -0.0831(4) 0.0411(10) Uani 1 1 d . . .
H15B H 0.4026 0.5275 -0.1063 0.049 Uiso 1 1 calc R . .
C16B C 0.39978(11) 0.48967(11) 0.0358(4) 0.0369(9) Uani 1 1 d . . .
H16B H 0.3844 0.4959 0.0936 0.044 Uiso 1 1 calc R . .
C17B C 0.47828(11) 0.43527(11) 0.1769(4) 0.0310(8) Uani 1 1 d . . .
C18B C 0.47647(14) 0.40803(14) 0.2685(4) 0.0458(10) Uani 1 1 d . . .
H18B H 0.4589 0.3799 0.2564 0.055 Uiso 1 1 calc R . .
C19B C 0.50026(17) 0.42186(17) 0.3773(5) 0.0616(14) Uani 1 1 d . . .
H19B H 0.4994 0.4031 0.4387 0.074 Uiso 1 1 calc R . .
C20B C 0.52499(15) 0.46232(17) 0.3974(5) 0.0584(13) Uani 1 1 d . . .
H20B H 0.5412 0.4715 0.4728 0.070 Uiso 1 1 calc R . .
C21B C 0.52652(13) 0.49002(14) 0.3086(4) 0.0495(11) Uani 1 1 d . . .
H21B H 0.5434 0.5181 0.3238 0.059 Uiso 1 1 calc R . .
C22B C 0.50347(12) 0.47673(12) 0.1976(4) 0.0376(9) Uani 1 1 d . . .
H22B H 0.5047 0.4957 0.1359 0.045 Uiso 1 1 calc R . .
C23B C 0.48353(11) 0.41752(11) -0.0899(4) 0.0317(8) Uani 1 1 d . . .
C24B C 0.52432(13) 0.44605(14) -0.0910(5) 0.0525(12) Uani 1 1 d . . .
H24B H 0.5349 0.4667 -0.0275 0.063 Uiso 1 1 calc R . .
C25B C 0.54978(13) 0.44494(15) -0.1832(5) 0.0586(13) Uani 1 1 d . . .
H25B H 0.5776 0.4651 -0.1834 0.070 Uiso 1 1 calc R . .
C26B C 0.53546(15) 0.41533(15) -0.2735(4) 0.0552(12) Uani 1 1 d . . .
H26B H 0.5530 0.4148 -0.3375 0.066 Uiso 1 1 calc R . .
C27B C 0.49560(16) 0.38626(16) -0.2714(5) 0.0635(14) Uani 1 1 d . . .
H27B H 0.4856 0.3651 -0.3330 0.076 Uiso 1 1 calc R . .
C28B C 0.46953(14) 0.38715(14) -0.1813(4) 0.0513(12) Uani 1 1 d . . .
H28B H 0.4418 0.3668 -0.1821 0.062 Uiso 1 1 calc R . .
C29B C 0.27114(14) 0.31309(15) 0.5566(4) 0.0518(12) Uani 1 1 d . . .
H29D H 0.2862 0.3004 0.5888 0.078 Uiso 1 1 calc R . .
H29E H 0.2433 0.2981 0.5882 0.078 Uiso 1 1 calc R . .
H29F H 0.2840 0.3411 0.5871 0.078 Uiso 1 1 calc R . .
C30B C 0.27108(11) 0.31261(11) 0.4128(4) 0.0329(8) Uani 1 1 d . . .
C31B C 0.23949(11) 0.29793(11) 0.3290(4) 0.0360(9) Uani 1 1 d . . .
H31B H 0.2115 0.2836 0.3491 0.043 Uiso 1 1 calc R . .
C32B C 0.25712(10) 0.30859(10) 0.2065(4) 0.0288(8) Uani 1 1 d . . .
C33B C 0.23863(10) 0.30197(11) 0.0779(3) 0.0272(7) Uani 1 1 d . . .
C34B C 0.24730(10) 0.33455(11) -0.0059(3) 0.0280(8) Uani 1 1 d . . .
C35B C 0.23004(11) 0.32585(12) -0.1275(4) 0.0330(8) Uani 1 1 d . . .
H35B H 0.2358 0.3474 -0.1849 0.040 Uiso 1 1 calc R . .
C36B C 0.20472(11) 0.28659(12) -0.1670(4) 0.0347(8) Uani 1 1 d . . .
H36B H 0.1932 0.2815 -0.2507 0.042 Uiso 1 1 calc R . .
C37B C 0.19599(11) 0.25468(12) -0.0852(4) 0.0377(9) Uani 1 1 d . . .
H37B H 0.1785 0.2276 -0.1122 0.045 Uiso 1 1 calc R . .
C38B C 0.21279(11) 0.26245(12) 0.0350(4) 0.0355(9) Uani 1 1 d . . .
H38B H 0.2068 0.2405 0.0909 0.043 Uiso 1 1 calc R . .
C39B C 0.26167(12) 0.39165(11) 0.1929(4) 0.0319(8) Uani 1 1 d . . .
C40B C 0.22024(13) 0.37428(12) 0.2146(4) 0.0394(9) Uani 1 1 d . . .
H40B H 0.2016 0.3594 0.1480 0.047 Uiso 1 1 calc R . .
C41B C 0.20624(16) 0.37863(15) 0.3323(5) 0.0547(13) Uani 1 1 d . . .
H41B H 0.1780 0.3667 0.3460 0.066 Uiso 1 1 calc R . .
C42B C 0.2324(2) 0.39982(16) 0.4293(5) 0.0654(15) Uani 1 1 d . . .
H42B H 0.2224 0.4025 0.5103 0.078 Uiso 1 1 calc R . .
C43B C 0.27358(18) 0.41737(15) 0.4086(5) 0.0620(14) Uani 1 1 d . . .
H43B H 0.2920 0.4325 0.4752 0.074 Uiso 1 1 calc R . .
C44B C 0.28801(14) 0.41295(12) 0.2910(4) 0.0451(10) Uani 1 1 d . . .
H44B H 0.3163 0.4247 0.2779 0.054 Uiso 1 1 calc R . .
C45B C 0.27781(11) 0.41804(11) -0.0738(4) 0.0360(9) Uani 1 1 d . . .
C46B C 0.24636(15) 0.42603(16) -0.0769(5) 0.0606(14) Uani 1 1 d . . .
H46B H 0.2252 0.4138 -0.0154 0.073 Uiso 1 1 calc R . .
C47B C 0.24525(16) 0.45167(17) -0.1689(5) 0.0678(15) Uani 1 1 d . . .
H47B H 0.2232 0.4565 -0.1710 0.081 Uiso 1 1 calc R . .
C48B C 0.27606(14) 0.47017(14) -0.2573(4) 0.0522(11) Uani 1 1 d . . .
H48B H 0.2755 0.4881 -0.3196 0.063 Uiso 1 1 calc R . .
C49B C 0.30734(13) 0.46257(13) -0.2547(4) 0.0453(10) Uani 1 1 d . . .
H49B H 0.3285 0.4751 -0.3160 0.054 Uiso 1 1 calc R . .
C50B C 0.30846(12) 0.43661(12) -0.1629(4) 0.0399(9) Uani 1 1 d . . .
H50B H 0.3305 0.4317 -0.1616 0.048 Uiso 1 1 calc R . .
C51B C 0.39364(18) 0.31419(19) 0.5509(4) 0.0688(16) Uani 1 1 d . . .
H51D H 0.4097 0.3426 0.5771 0.103 Uiso 1 1 calc R . .
H51E H 0.4070 0.2994 0.5803 0.103 Uiso 1 1 calc R . .
H51F H 0.3667 0.3022 0.5893 0.103 Uiso 1 1 calc R . .
C52B C 0.39000(12) 0.31172(12) 0.4071(3) 0.0326(8) Uani 1 1 d . . .
C53B C 0.40365(12) 0.29405(12) 0.3207(4) 0.0363(9) Uani 1 1 d . . .
H53B H 0.4186 0.2809 0.3387 0.044 Uiso 1 1 calc R . .
C54B C 0.39091(10) 0.29966(10) 0.2010(4) 0.0269(7) Uani 1 1 d . . .
C55B C 0.39722(11) 0.28676(10) 0.0722(4) 0.0277(7) Uani 1 1 d . . .
C56B C 0.36459(10) 0.26431(10) -0.0136(3) 0.0253(7) Uani 1 1 d . . .
C57B C 0.37335(11) 0.25387(11) -0.1332(4) 0.0328(8) Uani 1 1 d . . .
H57B H 0.3520 0.2392 -0.1924 0.039 Uiso 1 1 calc R . .
C58B C 0.41232(12) 0.26432(12) -0.1676(4) 0.0379(9) Uani 1 1 d . . .
H58B H 0.4174 0.2567 -0.2494 0.045 Uiso 1 1 calc R . .
C59B C 0.44425(12) 0.28617(12) -0.0822(4) 0.0417(10) Uani 1 1 d . . .
H59B H 0.4711 0.2934 -0.1052 0.050 Uiso 1 1 calc R . .
C60B C 0.43625(11) 0.29710(11) 0.0355(4) 0.0335(8) Uani 1 1 d . . .
H60B H 0.4580 0.3121 0.0933 0.040 Uiso 1 1 calc R . .
C61B C 0.30084(10) 0.21975(10) 0.1678(3) 0.0259(7) Uani 1 1 d . . .
C62B C 0.27284(13) 0.21963(14) 0.2549(4) 0.0443(10) Uani 1 1 d . . .
H62B H 0.2628 0.2377 0.2428 0.053 Uiso 1 1 calc R . .
C63B C 0.25966(14) 0.19322(16) 0.3589(4) 0.0549(12) Uani 1 1 d . . .
H63B H 0.2405 0.1932 0.4174 0.066 Uiso 1 1 calc R . .
C64B C 0.27410(14) 0.16727(15) 0.3776(4) 0.0514(12) Uani 1 1 d . . .
H64B H 0.2646 0.1490 0.4480 0.062 Uiso 1 1 calc R . .
C65B C 0.30249(13) 0.16764(12) 0.2940(4) 0.0405(9) Uani 1 1 d . . .
H65B H 0.3129 0.1500 0.3078 0.049 Uiso 1 1 calc R . .
C66B C 0.31561(11) 0.19374(12) 0.1905(4) 0.0348(8) Uani 1 1 d . . .
H66B H 0.3352 0.1939 0.1336 0.042 Uiso 1 1 calc R . .
C67B C 0.28197(10) 0.21899(10) -0.0980(3) 0.0264(7) Uani 1 1 d . . .
C68B C 0.27116(14) 0.23593(13) -0.1973(4) 0.0464(11) Uani 1 1 d . . .
H68B H 0.2812 0.2642 -0.1981 0.056 Uiso 1 1 calc R . .
C69B C 0.24570(16) 0.21192(14) -0.2962(4) 0.0565(13) Uani 1 1 d . . .
H69B H 0.2388 0.2241 -0.3636 0.068 Uiso 1 1 calc R . .
C70B C 0.23074(13) 0.17133(13) -0.2970(4) 0.0435(10) Uani 1 1 d . . .
H70B H 0.2137 0.1551 -0.3648 0.052 Uiso 1 1 calc R . .
C71B C 0.24081(12) 0.15432(12) -0.1976(4) 0.0402(9) Uani 1 1 d . . .
H71B H 0.2301 0.1259 -0.1962 0.048 Uiso 1 1 calc R . .
C72B C 0.26616(12) 0.17760(11) -0.0997(4) 0.0368(9) Uani 1 1 d . . .
H72B H 0.2728 0.1650 -0.0328 0.044 Uiso 1 1 calc R . .
Tl1C Tl 0.0000 0.0000 0.41555(2) 0.02976(5) Uani 1 3 d S . .
B1C B 0.0000 0.0000 0.0568(9) 0.0409(19) Uani 1 3 d S . .
H1C H 0.0000 0.0000 -0.0394 0.011(13) Uiso 1 3 calc SR . .
P1C P 0.08525(3) 0.09325(3) 0.38341(11) 0.0357(2) Uani 1 1 d . . .
N1C N 0.05188(9) 0.01825(9) 0.2324(3) 0.0346(7) Uani 1 1 d . . .
N2C N 0.04219(10) 0.00913(10) 0.1062(3) 0.0404(8) Uani 1 1 d . . .
C7C C 0.0692(2) -0.0036(2) -0.0978(6) 0.093(2) Uani 1 1 d . . .
H7C1 H 0.0452 -0.0300 -0.1134 0.140 Uiso 1 1 calc R . .
H7C2 H 0.0934 -0.0044 -0.1246 0.140 Uiso 1 1 calc R . .
H7C3 H 0.0672 0.0172 -0.1473 0.140 Uiso 1 1 calc R . .
C8C C 0.07215(15) 0.00643(15) 0.0447(5) 0.0582(13) Uani 1 1 d . . .
C9C C 0.10218(14) 0.01486(15) 0.1313(5) 0.0578(13) Uani 1 1 d . . .
H9CA H 0.1270 0.0155 0.1160 0.069 Uiso 1 1 calc R . .
C10C C 0.08863(11) 0.02243(11) 0.2478(4) 0.0355(9) Uani 1 1 d . . .
C11C C 0.10879(11) 0.03403(12) 0.3755(4) 0.0399(10) Uani 1 1 d . . .
C12C C 0.10975(11) 0.06567(11) 0.4463(4) 0.0413(10) Uani 1 1 d . . .
C13C C 0.12879(12) 0.07484(13) 0.5665(5) 0.0495(11) Uani 1 1 d . . .
H13C H 0.1294 0.0959 0.6171 0.059 Uiso 1 1 calc R . .
C14C C 0.14700(15) 0.05323(15) 0.6131(6) 0.0651(15) Uani 1 1 d . . .
H14C H 0.1597 0.0595 0.6950 0.078 Uiso 1 1 calc R . .
C15C C 0.14643(15) 0.02312(16) 0.5404(6) 0.0636(14) Uani 1 1 d . . .
H15C H 0.1592 0.0089 0.5711 0.076 Uiso 1 1 calc R . .
C16C C 0.12739(13) 0.01349(14) 0.4226(5) 0.0543(12) Uani 1 1 d . . .
H16C H 0.1270 -0.0076 0.3730 0.065 Uiso 1 1 calc R . .
C17C C 0.11586(12) 0.11605(12) 0.2396(5) 0.0442(10) Uani 1 1 d . . .
C18C C 0.15607(13) 0.12507(14) 0.2254(5) 0.0548(12) Uani 1 1 d . . .
H18C H 0.1691 0.1202 0.2952 0.066 Uiso 1 1 calc R . .
C19C C 0.17692(17) 0.14071(15) 0.1139(6) 0.0663(15) Uani 1 1 d . . .
H19C H 0.2041 0.1466 0.1072 0.080 Uiso 1 1 calc R . .
C20C C 0.1589(2) 0.14786(16) 0.0120(6) 0.0755(17) Uani 1 1 d . . .
H20C H 0.1733 0.1582 -0.0661 0.091 Uiso 1 1 calc R . .
C21C C 0.1193(2) 0.13992(19) 0.0229(6) 0.0804(18) Uani 1 1 d . . .
H21C H 0.1069 0.1456 -0.0468 0.096 Uiso 1 1 calc R . .
C22C C 0.09794(16) 0.12353(15) 0.1373(5) 0.0595(13) Uani 1 1 d . . .
H22C H 0.0707 0.1175 0.1439 0.071 Uiso 1 1 calc R . .
C23C C 0.10239(11) 0.13594(11) 0.4945(4) 0.0369(9) Uani 1 1 d . . .
C24C C 0.13756(13) 0.17358(13) 0.4826(5) 0.0537(12) Uani 1 1 d . . .
H24C H 0.1563 0.1777 0.4161 0.064 Uiso 1 1 calc R . .
C25C C 0.14544(14) 0.20436(13) 0.5645(6) 0.0613(14) Uani 1 1 d . . .
H25C H 0.1695 0.2297 0.5541 0.074 Uiso 1 1 calc R . .
C26C C 0.11874(15) 0.19938(13) 0.6637(5) 0.0529(12) Uani 1 1 d . . .
H26C H 0.1243 0.2212 0.7200 0.064 Uiso 1 1 calc R . .
C27C C 0.08432(15) 0.16255(15) 0.6789(5) 0.0569(12) Uani 1 1 d . . .
H27C H 0.0662 0.1585 0.7472 0.068 Uiso 1 1 calc R . .
C28C C 0.07609(14) 0.13106(13) 0.5936(5) 0.0499(11) Uani 1 1 d . . .
H28C H 0.0520 0.1058 0.6038 0.060 Uiso 1 1 calc R . .
Tl1D Tl 0.3333 0.6667 0.11931(3) 0.03354(6) Uani 1 3 d S . .
B1D B 0.3333 0.6667 -0.2460(8) 0.0358(17) Uani 1 3 d S . .
H1D H 0.3333 0.6667 -0.3422 0.027(16) Uiso 1 3 calc SR . .
P1D P 0.41893(3) 0.66447(3) 0.10580(11) 0.0353(2) Uani 1 1 d . . .
N1D N 0.34616(9) 0.62835(9) -0.0688(4) 0.0390(8) Uani 1 1 d . . .
N2D N 0.34133(10) 0.63286(9) -0.1961(3) 0.0374(7) Uani 1 1 d . . .
C7D C 0.3398(2) 0.60146(19) -0.4095(5) 0.0790(18) Uani 1 1 d . . .
H7D1 H 0.3123 0.5945 -0.4335 0.118 Uiso 1 1 calc R . .
H7D2 H 0.3453 0.5805 -0.4406 0.118 Uiso 1 1 calc R . .
H7D3 H 0.3592 0.6275 -0.4481 0.118 Uiso 1 1 calc R . .
C8D C 0.34395(14) 0.60443(13) -0.2674(5) 0.0515(12) Uani 1 1 d . . .
C9D C 0.35029(13) 0.58057(13) -0.1820(5) 0.0493(11) Uani 1 1 d . . .
H9DA H 0.3531 0.5579 -0.2024 0.059 Uiso 1 1 calc R . .
C10D C 0.35176(11) 0.59613(11) -0.0607(5) 0.0398(10) Uani 1 1 d . . .
C11D C 0.35961(12) 0.58366(12) 0.0652(5) 0.0416(10) Uani 1 1 d . . .
C12D C 0.38888(12) 0.61058(12) 0.1520(4) 0.0388(9) Uani 1 1 d . . .
C13D C 0.39423(15) 0.59640(15) 0.2719(5) 0.0530(12) Uani 1 1 d . . .
H13D H 0.4139 0.6144 0.3312 0.064 Uiso 1 1 calc R . .
C14D C 0.37011(16) 0.55550(16) 0.3016(6) 0.0603(14) Uani 1 1 d . . .
H14D H 0.3732 0.5459 0.3826 0.072 Uiso 1 1 calc R . .
C15D C 0.34231(18) 0.52922(16) 0.2174(6) 0.0689(16) Uani 1 1 d . . .
H15D H 0.3265 0.5014 0.2392 0.083 Uiso 1 1 calc R . .
C16D C 0.33680(14) 0.54261(13) 0.1001(5) 0.0553(13) Uani 1 1 d . . .
H16D H 0.3173 0.5238 0.0418 0.066 Uiso 1 1 calc R . .
C17D C 0.44409(11) 0.66042(11) -0.0399(4) 0.0373(9) Uani 1 1 d . . .
C18D C 0.45584(12) 0.63205(13) -0.0576(5) 0.0447(10) Uani 1 1 d . . .
H18D H 0.4524 0.6140 0.0104 0.054 Uiso 1 1 calc R . .
C19D C 0.47261(14) 0.62932(14) -0.1735(5) 0.0545(12) Uani 1 1 d . . .
H19D H 0.4808 0.6098 -0.1846 0.065 Uiso 1 1 calc R . .
C20D C 0.47709(14) 0.65553(15) -0.2721(5) 0.0559(12) Uani 1 1 d . . .
H20D H 0.4881 0.6538 -0.3521 0.067 Uiso 1 1 calc R . .
C21D C 0.46571(15) 0.68396(15) -0.2550(5) 0.0587(13) Uani 1 1 d . . .
H21D H 0.4690 0.7019 -0.3233 0.070 Uiso 1 1 calc R . .
C22D C 0.44958(13) 0.68681(13) -0.1399(5) 0.0472(11) Uani 1 1 d . . .
H22D H 0.4421 0.7069 -0.1287 0.057 Uiso 1 1 calc R . .
C23D C 0.45883(12) 0.68636(12) 0.2273(4) 0.0391(9) Uani 1 1 d . . .
C24D C 0.48961(14) 0.67708(17) 0.2450(5) 0.0612(13) Uani 1 1 d . . .
H24D H 0.4906 0.6573 0.1925 0.073 Uiso 1 1 calc R . .
C25D C 0.51892(15) 0.69701(19) 0.3402(5) 0.0689(15) Uani 1 1 d . . .
H25D H 0.5399 0.6909 0.3511 0.083 Uiso 1 1 calc R . .
C26D C 0.51758(17) 0.72515(18) 0.4174(5) 0.0703(15) Uani 1 1 d . . .
H26D H 0.5372 0.7379 0.4834 0.084 Uiso 1 1 calc R . .
C27D C 0.48865(19) 0.73502(18) 0.4006(6) 0.0764(17) Uani 1 1 d . . .
H27D H 0.4883 0.7552 0.4534 0.092 Uiso 1 1 calc R . .
C28D C 0.45888(15) 0.71572(15) 0.3054(5) 0.0571(13) Uani 1 1 d . . .
H28D H 0.4386 0.7229 0.2946 0.069 Uiso 1 1 calc R . .
Tl1E Tl 0.6667 0.3333 0.11128(3) 0.03246(6) Uani 1 3 d S . .
B1E B 0.6667 0.3333 -0.2572(6) 0.0295(15) Uani 1 3 d S . .
H1E H 0.6667 0.3333 -0.3534 0.010(13) Uiso 1 3 calc SR . .
P1E P 0.57411(3) 0.25822(3) 0.09921(10) 0.0325(2) Uani 1 1 d . . .
N1E N 0.61812(9) 0.32852(9) -0.0788(3) 0.0352(7) Uani 1 1 d . . .
N2E N 0.62790(10) 0.33195(10) -0.2068(3) 0.0363(7) Uani 1 1 d . . .
C7E C 0.60090(17) 0.33832(19) -0.4209(5) 0.0723(16) Uani 1 1 d . . .
H7E1 H 0.6268 0.3616 -0.4466 0.108 Uiso 1 1 calc R . .
H7E2 H 0.5787 0.3421 -0.4512 0.108 Uiso 1 1 calc R . .
H7E3 H 0.5984 0.3137 -0.4589 0.108 Uiso 1 1 calc R . .
C8E C 0.59916(13) 0.33463(13) -0.2755(4) 0.0442(10) Uani 1 1 d . . .
C9E C 0.57089(12) 0.33351(12) -0.1933(5) 0.0469(11) Uani 1 1 d . . .
H9EA H 0.5476 0.3352 -0.2142 0.056 Uiso 1 1 calc R . .
C10E C 0.58362(11) 0.32927(11) -0.0717(4) 0.0390(9) Uani 1 1 d . . .
C11E C 0.56363(10) 0.32482(12) 0.0561(4) 0.0384(9) Uani 1 1 d . . .
C12E C 0.55702(11) 0.29418(12) 0.1423(4) 0.0384(9) Uani 1 1 d . . .
C13E C 0.53905(12) 0.29245(15) 0.2611(5) 0.0521(12) Uani 1 1 d . . .
H13E H 0.5344 0.2718 0.3209 0.063 Uiso 1 1 calc R . .
C14E C 0.52782(13) 0.32110(17) 0.2921(5) 0.0585(14) Uani 1 1 d . . .
H14E H 0.5163 0.3202 0.3738 0.070 Uiso 1 1 calc R . .
C15E C 0.53340(14) 0.35050(17) 0.2053(6) 0.0655(16) Uani 1 1 d . . .
H15E H 0.5249 0.3693 0.2260 0.079 Uiso 1 1 calc R . .
C16E C 0.55144(12) 0.35284(14) 0.0876(5) 0.0530(12) Uani 1 1 d . . .
H16E H 0.5556 0.3734 0.0281 0.064 Uiso 1 1 calc R . .
C17E C 0.54450(11) 0.23542(11) -0.0471(4) 0.0336(8) Uani 1 1 d . . .
C18E C 0.56335(12) 0.22539(12) -0.1431(4) 0.0433(10) Uani 1 1 d . . .
H18E H 0.5893 0.2286 -0.1277 0.052 Uiso 1 1 calc R . .
C19E C 0.54477(14) 0.21082(14) -0.2601(5) 0.0553(12) Uani 1 1 d . . .
H19E H 0.5578 0.2038 -0.3246 0.066 Uiso 1 1 calc R . .
C20E C 0.50719(14) 0.20647(13) -0.2833(5) 0.0497(11) Uani 1 1 d . . .
H20E H 0.4945 0.1968 -0.3643 0.060 Uiso 1 1 calc R . .
C21E C 0.48811(13) 0.21611(13) -0.1896(5) 0.0472(11) Uani 1 1 d . . .
H21E H 0.4622 0.2129 -0.2059 0.057 Uiso 1 1 calc R . .
C22E C 0.50627(12) 0.23040(12) -0.0726(4) 0.0409(9) Uani 1 1 d . . .
H22E H 0.4928 0.2369 -0.0083 0.049 Uiso 1 1 calc R . .
C23E C 0.55123(12) 0.21842(11) 0.2210(4) 0.0376(9) Uani 1 1 d . . .
C24E C 0.50971(13) 0.19259(13) 0.2412(4) 0.0488(11) Uani 1 1 d . . .
H24E H 0.4906 0.1953 0.1901 0.059 Uiso 1 1 calc R . .
C25E C 0.49666(14) 0.16325(14) 0.3352(5) 0.0580(13) Uani 1 1 d . . .
H25E H 0.4685 0.1457 0.3478 0.070 Uiso 1 1 calc R . .
C26E C 0.52361(16) 0.15895(14) 0.4106(5) 0.0582(13) Uani 1 1 d . . .
H26E H 0.5142 0.1386 0.4751 0.070 Uiso 1 1 calc R . .
C27E C 0.56424(16) 0.18409(15) 0.3927(5) 0.0611(13) Uani 1 1 d . . .
H27E H 0.5830 0.1814 0.4457 0.073 Uiso 1 1 calc R . .
C28E C 0.57802(14) 0.21346(14) 0.2971(4) 0.0473(11) Uani 1 1 d . . .
H28E H 0.6062 0.2303 0.2841 0.057 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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
N5A Tl1A N1A 70.04(9) . . ?
N5A Tl1A N3A 71.00(10) . . ?
N1A Tl1A N3A 68.88(9) . . ?
N5A Tl1A P2A 129.29(7) . . ?
N1A Tl1A P2A 77.94(7) . . ?
N3A Tl1A P2A 61.08(7) . . ?
N5A Tl1A P1A 79.26(7) . . ?
N1A Tl1A P1A 62.12(7) . . ?
N3A Tl1A P1A 128.84(7) . . ?
P2A Tl1A P1A 118.58(2) . . ?
N5A Tl1A P3A 61.64(7) . . ?
N1A Tl1A P3A 128.72(7) . . ?
N3A Tl1A P3A 79.87(7) . . ?
P2A Tl1A P3A 120.77(2) . . ?
P1A Tl1A P3A 120.57(2) . . ?
N6A B1A N2A 111.5(3) . . ?
N6A B1A N4A 109.4(3) . . ?
N2A B1A N4A 110.0(3) . . ?
C17A P1A C23A 103.77(16) . . ?
C17A P1A C12A 102.59(17) . . ?
C23A P1A C12A 102.33(17) . . ?
C17A P1A Tl1A 129.31(12) . . ?
C23A P1A Tl1A 122.11(12) . . ?
C12A P1A Tl1A 88.49(11) . . ?
C45A P2A C39A 102.68(17) . . ?
C45A P2A C34A 102.15(17) . . ?
C39A P2A C34A 102.80(17) . . ?
C45A P2A Tl1A 120.41(12) . . ?
C39A P2A Tl1A 131.63(12) . . ?
C34A P2A Tl1A 89.40(11) . . ?
C67A P3A C61A 105.92(16) . . ?
C67A P3A C56A 104.38(18) . . ?
C61A P3A C56A 102.14(17) . . ?
C67A P3A Tl1A 123.90(12) . . ?
C61A P3A Tl1A 125.49(12) . . ?
C56A P3A Tl1A 86.73(11) . . ?
C10A N1A N2A 107.5(3) . . ?
C10A N1A Tl1A 126.2(2) . . ?
N2A N1A Tl1A 126.2(2) . . ?
N1A N2A C8A 110.0(3) . . ?
N1A N2A B1A 121.4(3) . . ?
C8A N2A B1A 128.5(3) . . ?
C32A N3A N4A 106.7(3) . . ?
C32A N3A Tl1A 127.3(3) . . ?
N4A N3A Tl1A 125.6(2) . . ?
N3A N4A C30A 109.8(3) . . ?
N3A N4A B1A 120.7(3) . . ?
C30A N4A B1A 129.5(3) . . ?
C54A N5A N6A 106.9(3) . . ?
C54A N5A Tl1A 126.7(3) . . ?
N6A N5A Tl1A 126.4(2) . . ?
C52A N6A N5A 109.8(3) . . ?
C52A N6A B1A 129.3(3) . . ?
N5A N6A B1A 120.8(3) . . ?
N2A C8A C9A 107.2(3) . . ?
N2A C8A C7A 123.3(4) . . ?
C9A C8A C7A 129.3(4) . . ?
C8A C9A C10A 106.2(3) . . ?
N1A C10A C9A 108.9(3) . . ?
N1A C10A C11A 122.2(3) . . ?
C9A C10A C11A 128.9(3) . . ?
C16A C11A C12A 119.2(4) . . ?
C16A C11A C10A 119.4(4) . . ?
C12A C11A C10A 121.4(3) . . ?
C13A C12A C11A 118.4(3) . . ?
C13A C12A P1A 122.9(3) . . ?
C11A C12A P1A 118.7(3) . . ?
C14A C13A C12A 121.3(4) . . ?
C13A C14A C15A 119.8(4) . . ?
C16A C15A C14A 119.9(4) . . ?
C15A C16A C11A 121.3(4) . . ?
C22A C17A C18A 119.9(4) . . ?
C22A C17A P1A 116.2(3) . . ?
C18A C17A P1A 123.9(3) . . ?
C17A C18A C19A 120.2(4) . . ?
C20A C19A C18A 119.3(4) . . ?
C19A C20A C21A 120.3(4) . . ?
C22A C21A C20A 119.3(5) . . ?
C17A C22A C21A 120.9(4) . . ?
C24A C23A C28A 118.5(4) . . ?
C24A C23A P1A 125.2(3) . . ?
C28A C23A P1A 116.2(3) . . ?
C23A C24A C25A 121.1(4) . . ?
C26A C25A C24A 120.1(4) . . ?
C25A C26A C27A 119.8(4) . . ?
C26A C27A C28A 120.1(4) . . ?
C23A C28A C27A 120.4(4) . . ?
N4A C30A C31A 108.0(4) . . ?
N4A C30A C29A 122.8(4) . . ?
C31A C30A C29A 129.3(4) . . ?
C30A C31A C32A 105.2(3) . . ?
N3A C32A C31A 110.3(4) . . ?
N3A C32A C33A 120.6(3) . . ?
C31A C32A C33A 129.1(3) . . ?
C34A C33A C38A 118.6(4) . . ?
C34A C33A C32A 123.1(3) . . ?
C38A C33A C32A 118.2(4) . . ?
C35A C34A C33A 119.0(4) . . ?
C35A C34A P2A 122.5(3) . . ?
C33A C34A P2A 118.4(3) . . ?
C36A C35A C34A 120.6(4) . . ?
C37A C36A C35A 120.7(4) . . ?
C36A C37A C38A 119.7(4) . . ?
C37A C38A C33A 121.3(4) . . ?
C44A C39A C40A 119.1(4) . . ?
C44A C39A P2A 117.2(3) . . ?
C40A C39A P2A 123.7(3) . . ?
C41A C40A C39A 119.5(4) . . ?
C42A C41A C40A 121.0(4) . . ?
C41A C42A C43A 119.7(4) . . ?
C42A C43A C44A 120.3(4) . . ?
C39A C44A C43A 120.4(4) . . ?
C46A C45A C50A 117.7(4) . . ?
C46A C45A P2A 125.5(3) . . ?
C50A C45A P2A 116.7(3) . . ?
C45A C46A C47A 121.3(4) . . ?
C48A C47A C46A 120.4(4) . . ?
C47A C48A C49A 120.1(4) . . ?
C48A C49A C50A 119.5(4) . . ?
C49A C50A C45A 121.0(4) . . ?
N6A C52A C53A 107.7(4) . . ?
N6A C52A C51A 123.0(4) . . ?
C53A C52A C51A 129.2(4) . . ?
C52A C53A C54A 105.7(3) . . ?
N5A C54A C53A 110.0(4) . . ?
N5A C54A C55A 120.9(3) . . ?
C53A C54A C55A 129.1(3) . . ?
C60A C55A C56A 118.5(4) . . ?
C60A C55A C54A 120.0(4) . . ?
C56A C55A C54A 121.5(3) . . ?
C57A C56A C55A 118.9(4) . . ?
C57A C56A P3A 122.9(3) . . ?
C55A C56A P3A 118.1(3) . . ?
C56A C57A C58A 120.5(4) . . ?
C59A C58A C57A 121.0(4) . . ?
C60A C59A C58A 118.9(4) . . ?
C59A C60A C55A 122.1(4) . . ?
C62A C61A C66A 119.1(4) . . ?
C62A C61A P3A 116.1(3) . . ?
C66A C61A P3A 124.5(3) . . ?
C61A C62A C63A 121.4(4) . . ?
C64A C63A C62A 119.1(5) . . ?
C65A C64A C63A 119.7(4) . . ?
C64A C65A C66A 121.5(4) . . ?
C65A C66A C61A 119.2(4) . . ?
C68A C67A C72A 117.7(4) . . ?
C68A C67A P3A 115.7(3) . . ?
C72A C67A P3A 126.5(3) . . ?
C67A C68A C69A 121.9(4) . . ?
C70A C69A C68A 119.8(4) . . ?
C71A C70A C69A 119.5(4) . . ?
C70A C71A C72A 120.8(4) . . ?
C67A C72A C71A 120.2(4) . . ?
N3B Tl1B N1B 70.84(9) . . ?
N3B Tl1B N5B 69.31(9) . . ?
N1B Tl1B N5B 70.15(9) . . ?
N3B Tl1B P3B 78.39(6) . . ?
N1B Tl1B P3B 128.69(7) . . ?
N5B Tl1B P3B 60.84(6) . . ?
N3B Tl1B P1B 127.67(7) . . ?
N1B Tl1B P1B 59.71(7) . . ?
N5B Tl1B P1B 78.49(6) . . ?
P3B Tl1B P1B 119.81(2) . . ?
N3B Tl1B P2B 60.21(6) . . ?
N1B Tl1B P2B 78.67(7) . . ?
N5B Tl1B P2B 126.94(7) . . ?
P3B Tl1B P2B 119.38(2) . . ?
P1B Tl1B P2B 120.40(2) . . ?
N2B B1B N6B 110.4(3) . . ?
N2B B1B N4B 109.9(3) . . ?
N6B B1B N4B 110.2(3) . . ?
C17B P1B C12B 102.36(16) . . ?
C17B P1B C23B 103.35(17) . . ?
C12B P1B C23B 104.42(16) . . ?
C17B P1B Tl1B 127.08(12) . . ?
C12B P1B Tl1B 84.92(11) . . ?
C23B P1B Tl1B 125.74(12) . . ?
C39B P2B C45B 104.90(18) . . ?
C39B P2B C34B 101.95(16) . . ?
C45B P2B C34B 103.07(17) . . ?
C39B P2B Tl1B 126.04(12) . . ?
C45B P2B Tl1B 126.53(13) . . ?
C34B P2B Tl1B 82.99(11) . . ?
C61B P3B C67B 102.32(16) . . ?
C61B P3B C56B 103.06(15) . . ?
C67B P3B C56B 103.12(16) . . ?
C61B P3B Tl1B 129.12(11) . . ?
C67B P3B Tl1B 123.85(11) . . ?
C56B P3B Tl1B 87.35(11) . . ?
C10B N1B N2B 106.9(3) . . ?
C10B N1B Tl1B 125.4(2) . . ?
N2B N1B Tl1B 126.1(2) . . ?
C8B N2B N1B 109.7(3) . . ?
C8B N2B B1B 129.6(3) . . ?
N1B N2B B1B 120.4(3) . . ?
C32B N3B N4B 106.2(3) . . ?
C32B N3B Tl1B 126.3(2) . . ?
N4B N3B Tl1B 127.3(2) . . ?
C30B N4B N3B 109.8(3) . . ?
C30B N4B B1B 130.0(3) . . ?
N3B N4B B1B 120.1(3) . . ?
C54B N5B N6B 106.3(3) . . ?
C54B N5B Tl1B 127.2(2) . . ?
N6B N5B Tl1B 125.5(2) . . ?
C52B N6B N5B 109.9(3) . . ?
C52B N6B B1B 128.7(3) . . ?
N5B N6B B1B 121.3(3) . . ?
N2B C8B C9B 107.3(3) . . ?
N2B C8B C7B 122.8(4) . . ?
C9B C8B C7B 129.8(4) . . ?
C8B C9B C10B 105.7(3) . . ?
N1B C10B C9B 110.3(3) . . ?
N1B C10B C11B 120.1(3) . . ?
C9B C10B C11B 129.5(3) . . ?
C16B C11B C12B 120.9(4) . . ?
C16B C11B C10B 118.0(3) . . ?
C12B C11B C10B 121.0(3) . . ?
C13B C12B C11B 117.5(3) . . ?
C13B C12B P1B 121.8(3) . . ?
C11B C12B P1B 120.5(3) . . ?
C14B C13B C12B 121.6(4) . . ?
C15B C14B C13B 119.5(4) . . ?
C16B C15B C14B 119.7(4) . . ?
C15B C16B C11B 120.7(4) . . ?
C18B C17B C22B 119.5(4) . . ?
C18B C17B P1B 116.1(3) . . ?
C22B C17B P1B 124.4(3) . . ?
C19B C18B C17B 119.9(4) . . ?
C20B C19B C18B 120.7(5) . . ?
C19B C20B C21B 120.3(4) . . ?
C20B C21B C22B 120.0(4) . . ?
C21B C22B C17B 119.6(4) . . ?
C28B C23B C24B 117.7(4) . . ?
C28B C23B P1B 116.4(3) . . ?
C24B C23B P1B 125.5(3) . . ?
C25B C24B C23B 121.0(4) . . ?
C26B C25B C24B 120.6(4) . . ?
C25B C26B C27B 119.2(4) . . ?
C26B C27B C28B 121.1(4) . . ?
C27B C28B C23B 120.4(4) . . ?
N4B C30B C31B 108.3(3) . . ?
N4B C30B C29B 121.7(4) . . ?
C31B C30B C29B 129.9(4) . . ?
C30B C31B C32B 105.3(3) . . ?
N3B C32B C31B 110.4(3) . . ?
N3B C32B C33B 118.7(3) . . ?
C31B C32B C33B 130.9(3) . . ?
C38B C33B C34B 118.7(3) . . ?
C38B C33B C32B 119.5(3) . . ?
C34B C33B C32B 121.7(3) . . ?
C35B C34B C33B 118.4(3) . . ?
C35B C34B P2B 122.7(3) . . ?
C33B C34B P2B 118.7(3) . . ?
C36B C35B C34B 121.5(4) . . ?
C35B C36B C37B 120.3(4) . . ?
C38B C37B C36B 119.3(4) . . ?
C37B C38B C33B 121.8(4) . . ?
C44B C39B C40B 118.8(4) . . ?
C44B C39B P2B 116.1(3) . . ?
C40B C39B P2B 125.0(3) . . ?
C41B C40B C39B 120.2(4) . . ?
C42B C41B C40B 121.0(5) . . ?
C41B C42B C43B 119.3(5) . . ?
C42B C43B C44B 120.2(5) . . ?
C39B C44B C43B 120.5(5) . . ?
C50B C45B C46B 118.7(4) . . ?
C50B C45B P2B 115.4(3) . . ?
C46B C45B P2B 125.9(3) . . ?
C45B C46B C47B 120.7(4) . . ?
C48B C47B C46B 120.2(5) . . ?
C49B C48B C47B 119.5(4) . . ?
C48B C49B C50B 120.5(4) . . ?
C45B C50B C49B 120.4(4) . . ?
N6B C52B C53B 107.6(3) . . ?
N6B C52B C51B 122.8(4) . . ?
C53B C52B C51B 129.5(4) . . ?
C52B C53B C54B 105.1(3) . . ?
N5B C54B C53B 111.0(3) . . ?
N5B C54B C55B 120.2(3) . . ?
C53B C54B C55B 128.8(3) . . ?
C60B C55B C56B 119.5(3) . . ?
C60B C55B C54B 118.7(3) . . ?
C56B C55B C54B 121.8(3) . . ?
C57B C56B C55B 117.9(3) . . ?
C57B C56B P3B 122.2(3) . . ?
C55B C56B P3B 119.7(3) . . ?
C58B C57B C56B 121.7(4) . . ?
C57B C58B C59B 120.0(4) . . ?
C60B C59B C58B 119.1(4) . . ?
C59B C60B C55B 121.8(4) . . ?
C66B C61B C62B 118.2(4) . . ?
C66B C61B P3B 125.5(3) . . ?
C62B C61B P3B 116.3(3) . . ?
C63B C62B C61B 120.3(4) . . ?
C64B C63B C62B 120.3(4) . . ?
C63B C64B C65B 120.1(4) . . ?
C66B C65B C64B 119.8(4) . . ?
C65B C66B C61B 121.3(4) . . ?
C72B C67B C68B 117.6(3) . . ?
C72B C67B P3B 126.0(3) . . ?
C68B C67B P3B 116.3(3) . . ?
C67B C68B C69B 120.9(4) . . ?
C70B C69B C68B 120.8(4) . . ?
C69B C70B C71B 118.5(4) . . ?
C70B C71B C72B 121.5(4) . . ?
C71B C72B C67B 120.8(4) . . ?
N1C Tl1C N1C 71.54(11) 3 . ?
N1C Tl1C N1C 71.54(11) 3 2 ?
N1C Tl1C N1C 71.54(11) . 2 ?
N1C Tl1C P1C 125.06(8) 3 . ?
N1C Tl1C P1C 56.37(7) . . ?
N1C Tl1C P1C 76.36(7) 2 . ?
N1C Tl1C P1C 76.36(7) 3 2 ?
N1C Tl1C P1C 125.06(8) . 2 ?
N1C Tl1C P1C 56.37(7) 2 2 ?
P1C Tl1C P1C 119.067(6) . 2 ?
N1C Tl1C P1C 56.37(7) 3 3 ?
N1C Tl1C P1C 76.36(7) . 3 ?
N1C Tl1C P1C 125.06(8) 2 3 ?
P1C Tl1C P1C 119.067(7) . 3 ?
P1C Tl1C P1C 119.067(7) 2 3 ?
N2C B1C N2C 109.7(3) 2 . ?
N2C B1C N2C 109.7(3) 2 3 ?
N2C B1C N2C 109.7(3) . 3 ?
C17C P1C C23C 103.43(19) . . ?
C17C P1C C12C 100.12(19) . . ?
C23C P1C C12C 103.17(19) . . ?
C17C P1C Tl1C 128.50(14) . . ?
C23C P1C Tl1C 126.41(14) . . ?
C12C P1C Tl1C 82.06(12) . . ?
C10C N1C N2C 106.3(3) . . ?
C10C N1C Tl1C 124.1(3) . . ?
N2C N1C Tl1C 124.6(2) . . ?
C8C N2C N1C 110.0(4) . . ?
C8C N2C B1C 130.2(5) . . ?
N1C N2C B1C 119.6(4) . . ?
N2C C8C C9C 108.2(4) . . ?
N2C C8C C7C 121.3(5) . . ?
C9C C8C C7C 130.5(5) . . ?
C8C C9C C10C 105.4(4) . . ?
N1C C10C C9C 110.2(4) . . ?
N1C C10C C11C 119.9(3) . . ?
C9C C10C C11C 130.0(4) . . ?
C16C C11C C12C 120.2(4) . . ?
C16C C11C C10C 118.9(4) . . ?
C12C C11C C10C 120.9(4) . . ?
C13C C12C C11C 118.2(4) . . ?
C13C C12C P1C 121.5(3) . . ?
C11C C12C P1C 120.3(3) . . ?
C12C C13C C14C 120.6(5) . . ?
C15C C14C C13C 120.0(5) . . ?
C14C C15C C16C 120.0(4) . . ?
C15C C16C C11C 121.0(5) . . ?
C22C C17C C18C 117.8(5) . . ?
C22C C17C P1C 117.8(3) . . ?
C18C C17C P1C 124.3(4) . . ?
C19C C18C C17C 121.7(5) . . ?
C18C C19C C20C 120.4(5) . . ?
C19C C20C C21C 119.7(5) . . ?
C20C C21C C22C 119.7(5) . . ?
C17C C22C C21C 120.7(5) . . ?
C28C C23C C24C 117.6(4) . . ?
C28C C23C P1C 115.9(3) . . ?
C24C C23C P1C 126.3(4) . . ?
C25C C24C C23C 121.2(5) . . ?
C24C C25C C26C 121.0(4) . . ?
C27C C26C C25C 119.0(4) . . ?
C26C C27C C28C 119.8(5) . . ?
C23C C28C C27C 121.3(4) . . ?
N1D Tl1D N1D 70.85(12) 3_565 2_665 ?
N1D Tl1D N1D 70.85(12) 3_565 . ?
N1D Tl1D N1D 70.85(12) 2_665 . ?
N1D Tl1D P1D 78.33(7) 3_565 2_665 ?
N1D Tl1D P1D 59.60(7) 2_665 2_665 ?
N1D Tl1D P1D 127.87(8) . 2_665 ?
N1D Tl1D P1D 59.60(7) 3_565 3_565 ?
N1D Tl1D P1D 127.87(8) 2_665 3_565 ?
N1D Tl1D P1D 78.33(7) . 3_565 ?
P1D Tl1D P1D 119.822(3) 2_665 3_565 ?
N1D Tl1D P1D 127.87(8) 3_565 . ?
N1D Tl1D P1D 78.33(7) 2_665 . ?
N1D Tl1D P1D 59.60(7) . . ?
P1D Tl1D P1D 119.822(3) 2_665 . ?
P1D Tl1D P1D 119.822(3) 3_565 . ?
N2D B1D N2D 109.5(3) 3_565 2_665 ?
N2D B1D N2D 109.5(3) 3_565 . ?
N2D B1D N2D 109.5(3) 2_665 . ?
C23D P1D C17D 104.79(19) . . ?
C23D P1D C12D 103.95(19) . . ?
C17D P1D C12D 100.33(18) . . ?
C23D P1D Tl1D 124.51(14) . . ?
C17D P1D Tl1D 126.88(13) . . ?
C12D P1D Tl1D 86.92(12) . . ?
C10D N1D N2D 105.6(3) . . ?
C10D N1D Tl1D 128.2(3) . . ?
N2D N1D Tl1D 125.3(2) . . ?
C8D N2D N1D 111.2(4) . . ?
C8D N2D B1D 127.2(5) . . ?
N1D N2D B1D 121.6(4) . . ?
N2D C8D C9D 106.5(4) . . ?
N2D C8D C7D 123.8(5) . . ?
C9D C8D C7D 129.6(4) . . ?
C8D C9D C10D 106.6(4) . . ?
N1D C10D C9D 110.1(4) . . ?
N1D C10D C11D 119.9(4) . . ?
C9D C10D C11D 129.9(4) . . ?
C12D C11D C16D 118.2(4) . . ?
C12D C11D C10D 123.4(4) . . ?
C16D C11D C10D 118.4(4) . . ?
C11D C12D C13D 120.0(4) . . ?
C11D C12D P1D 118.1(3) . . ?
C13D C12D P1D 121.8(4) . . ?
C14D C13D C12D 118.9(5) . . ?
C15D C14D C13D 121.4(5) . . ?
C14D C15D C16D 120.3(5) . . ?
C15D C16D C11D 121.1(5) . . ?
C18D C17D C22D 118.7(4) . . ?
C18D C17D P1D 124.5(3) . . ?
C22D C17D P1D 116.7(3) . . ?
C17D C18D C19D 121.2(4) . . ?
C20D C19D C18D 118.8(4) . . ?
C21D C20D C19D 120.4(4) . . ?
C20D C21D C22D 120.6(5) . . ?
C21D C22D C17D 120.3(4) . . ?
C28D C23D C24D 117.8(4) . . ?
C28D C23D P1D 116.0(3) . . ?
C24D C23D P1D 126.1(4) . . ?
C25D C24D C23D 120.0(5) . . ?
C26D C25D C24D 120.7(5) . . ?
C27D C26D C25D 120.3(5) . . ?
C26D C27D C28D 120.4(6) . . ?
C23D C28D C27D 120.7(5) . . ?
N1E Tl1E N1E 70.60(11) 2_655 3_665 ?
N1E Tl1E N1E 70.60(11) 2_655 . ?
N1E Tl1E N1E 70.60(11) 3_665 . ?
N1E Tl1E P1E 59.78(7) 2_655 2_655 ?
N1E Tl1E P1E 78.64(7) 3_665 2_655 ?
N1E Tl1E P1E 127.89(7) . 2_655 ?
N1E Tl1E P1E 78.64(7) 2_655 . ?
N1E Tl1E P1E 127.89(7) 3_665 . ?
N1E Tl1E P1E 59.78(7) . . ?
P1E Tl1E P1E 119.853(3) 2_655 . ?
N1E Tl1E P1E 127.89(7) 2_655 3_665 ?
N1E Tl1E P1E 59.78(7) 3_665 3_665 ?
N1E Tl1E P1E 78.64(7) . 3_665 ?
P1E Tl1E P1E 119.853(3) 2_655 3_665 ?
P1E Tl1E P1E 119.853(3) . 3_665 ?
N2E B1E N2E 109.2(3) 2_655 3_665 ?
N2E B1E N2E 109.1(3) 2_655 . ?
N2E B1E N2E 109.2(3) 3_665 . ?
C23E P1E C17E 104.70(17) . . ?
C23E P1E C12E 104.52(19) . . ?
C17E P1E C12E 101.01(18) . . ?
C23E P1E Tl1E 124.23(13) . . ?
C17E P1E Tl1E 126.18(12) . . ?
C12E P1E Tl1E 88.11(12) . . ?
C10E N1E N2E 106.1(3) . . ?
C10E N1E Tl1E 128.4(3) . . ?
N2E N1E Tl1E 124.7(2) . . ?
C8E N2E N1E 109.0(3) . . ?
C8E N2E B1E 128.1(4) . . ?
N1E N2E B1E 122.9(3) . . ?
N2E C8E C9E 109.1(4) . . ?
N2E C8E C7E 122.2(4) . . ?
C9E C8E C7E 128.8(4) . . ?
C8E C9E C10E 104.8(4) . . ?
N1E C10E C9E 111.0(4) . . ?
N1E C10E C11E 120.0(4) . . ?
C9E C10E C11E 129.0(4) . . ?
C12E C11E C16E 120.1(4) . . ?
C12E C11E C10E 122.2(3) . . ?
C16E C11E C10E 117.7(4) . . ?
C11E C12E C13E 119.1(4) . . ?
C11E C12E P1E 119.1(3) . . ?
C13E C12E P1E 121.8(4) . . ?
C12E C13E C14E 120.1(5) . . ?
C15E C14E C13E 120.4(5) . . ?
C14E C15E C16E 120.2(4) . . ?
C15E C16E C11E 120.1(5) . . ?
C18E C17E C22E 118.3(4) . . ?
C18E C17E P1E 116.3(3) . . ?
C22E C17E P1E 125.1(3) . . ?
C19E C18E C17E 120.8(4) . . ?
C18E C19E C20E 119.8(4) . . ?
C21E C20E C19E 120.3(4) . . ?
C22E C21E C20E 120.3(4) . . ?
C21E C22E C17E 120.5(4) . . ?
C28E C23E C24E 118.2(4) . . ?
C28E C23E P1E 115.6(3) . . ?
C24E C23E P1E 126.2(3) . . ?
C25E C24E C23E 120.0(4) . . ?
C26E C25E C24E 121.1(4) . . ?
C25E C26E C27E 119.7(5) . . ?
C26E C27E C28E 120.2(5) . . ?
C23E C28E C27E 120.9(4) . . ?
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
Tl1A N5A 2.637(3) . ?
Tl1A N1A 2.642(3) . ?
Tl1A N3A 2.678(3) . ?
Tl1A P2A 3.2122(9) . ?
Tl1A P1A 3.2273(9) . ?
Tl1A P3A 3.2488(9) . ?
B1A N6A 1.534(5) . ?
B1A N2A 1.534(5) . ?
B1A N4A 1.563(5) . ?
P1A C17A 1.835(4) . ?
P1A C23A 1.836(4) . ?
P1A C12A 1.836(4) . ?
P2A C45A 1.829(4) . ?
P2A C39A 1.830(4) . ?
P2A C34A 1.849(4) . ?
P3A C67A 1.825(4) . ?
P3A C61A 1.843(4) . ?
P3A C56A 1.845(4) . ?
N1A C10A 1.335(4) . ?
N1A N2A 1.361(4) . ?
N2A C8A 1.364(5) . ?
N3A C32A 1.339(5) . ?
N3A N4A 1.359(4) . ?
N4A C30A 1.363(5) . ?
N5A C54A 1.324(5) . ?
N5A N6A 1.374(4) . ?
N6A C52A 1.358(5) . ?
C7A C8A 1.481(6) . ?
C8A C9A 1.374(6) . ?
C9A C10A 1.416(5) . ?
C10A C11A 1.454(5) . ?
C11A C16A 1.391(5) . ?
C11A C12A 1.412(5) . ?
C12A C13A 1.409(5) . ?
C13A C14A 1.374(6) . ?
C14A C15A 1.388(6) . ?
C15A C16A 1.380(6) . ?
C17A C22A 1.371(6) . ?
C17A C18A 1.376(5) . ?
C18A C19A 1.408(6) . ?
C19A C20A 1.366(7) . ?
C20A C21A 1.404(7) . ?
C21A C22A 1.377(6) . ?
C23A C24A 1.372(5) . ?
C23A C28A 1.378(6) . ?
C24A C25A 1.384(5) . ?
C25A C26A 1.362(6) . ?
C26A C27A 1.371(6) . ?
C27A C28A 1.390(7) . ?
C29A C30A 1.493(6) . ?
C30A C31A 1.375(6) . ?
C31A C32A 1.400(5) . ?
C32A C33A 1.475(6) . ?
C33A C34A 1.398(6) . ?
C33A C38A 1.407(5) . ?
C34A C35A 1.395(5) . ?
C35A C36A 1.385(6) . ?
C36A C37A 1.360(7) . ?
C37A C38A 1.374(6) . ?
C39A C44A 1.383(5) . ?
C39A C40A 1.396(5) . ?
C40A C41A 1.389(5) . ?
C41A C42A 1.364(6) . ?
C42A C43A 1.377(7) . ?
C43A C44A 1.387(6) . ?
C45A C46A 1.378(5) . ?
C45A C50A 1.408(5) . ?
C46A C47A 1.384(5) . ?
C47A C48A 1.372(6) . ?
C48A C49A 1.381(6) . ?
C49A C50A 1.386(6) . ?
C51A C52A 1.486(6) . ?
C52A C53A 1.374(6) . ?
C53A C54A 1.409(6) . ?
C54A C55A 1.475(6) . ?
C55A C60A 1.401(5) . ?
C55A C56A 1.420(5) . ?
C56A C57A 1.386(5) . ?
C57A C58A 1.393(6) . ?
C58A C59A 1.381(6) . ?
C59A C60A 1.369(6) . ?
C61A C62A 1.378(6) . ?
C61A C66A 1.395(5) . ?
C62A C63A 1.393(6) . ?
C63A C64A 1.387(7) . ?
C64A C65A 1.369(7) . ?
C65A C66A 1.390(6) . ?
C67A C68A 1.382(5) . ?
C67A C72A 1.395(5) . ?
C68A C69A 1.386(6) . ?
C69A C70A 1.386(6) . ?
C70A C71A 1.364(7) . ?
C71A C72A 1.403(6) . ?
Tl1B N3B 2.622(3) . ?
Tl1B N1B 2.635(3) . ?
Tl1B N5B 2.643(3) . ?
Tl1B P3B 3.2640(9) . ?
Tl1B P1B 3.2893(9) . ?
Tl1B P2B 3.3476(9) . ?
B1B N2B 1.539(5) . ?
B1B N6B 1.546(5) . ?
B1B N4B 1.548(5) . ?
P1B C17B 1.834(4) . ?
P1B C12B 1.841(4) . ?
P1B C23B 1.844(4) . ?
P2B C39B 1.829(4) . ?
P2B C45B 1.840(4) . ?
P2B C34B 1.843(4) . ?
P3B C61B 1.829(4) . ?
P3B C67B 1.833(4) . ?
P3B C56B 1.838(3) . ?
N1B C10B 1.320(4) . ?
N1B N2B 1.374(4) . ?
N2B C8B 1.368(5) . ?
N3B C32B 1.337(4) . ?
N3B N4B 1.362(4) . ?
N4B C30B 1.360(4) . ?
N5B C54B 1.324(4) . ?
N5B N6B 1.360(4) . ?
N6B C52B 1.358(5) . ?
C7B C8B 1.487(6) . ?
C8B C9B 1.373(6) . ?
C9B C10B 1.409(5) . ?
C10B C11B 1.489(5) . ?
C11B C16B 1.388(5) . ?
C11B C12B 1.404(5) . ?
C12B C13B 1.397(5) . ?
C13B C14B 1.397(5) . ?
C14B C15B 1.392(6) . ?
C15B C16B 1.381(6) . ?
C17B C18B 1.387(6) . ?
C17B C22B 1.399(5) . ?
C18B C19B 1.380(6) . ?
C19B C20B 1.366(7) . ?
C20B C21B 1.384(7) . ?
C21B C22B 1.385(6) . ?
C23B C28B 1.384(6) . ?
C23B C24B 1.385(5) . ?
C24B C25B 1.382(6) . ?
C25B C26B 1.357(7) . ?
C26B C27B 1.365(7) . ?
C27B C28B 1.380(6) . ?
C29B C30B 1.495(5) . ?
C30B C31B 1.362(6) . ?
C31B C32B 1.402(5) . ?
C32B C33B 1.473(5) . ?
C33B C38B 1.402(5) . ?
C33B C34B 1.417(5) . ?
C34B C35B 1.386(5) . ?
C35B C36B 1.380(5) . ?
C36B C37B 1.384(6) . ?
C37B C38B 1.368(6) . ?
C39B C44B 1.377(6) . ?
C39B C40B 1.395(5) . ?
C40B C41B 1.378(6) . ?
C41B C42B 1.365(8) . ?
C42B C43B 1.385(8) . ?
C43B C44B 1.386(6) . ?
C45B C50B 1.379(6) . ?
C45B C46B 1.381(6) . ?
C46B C47B 1.384(6) . ?
C47B C48B 1.378(7) . ?
C48B C49B 1.364(6) . ?
C49B C50B 1.392(6) . ?
C51B C52B 1.501(6) . ?
C52B C53B 1.373(6) . ?
C53B C54B 1.391(5) . ?
C54B C55B 1.487(5) . ?
C55B C60B 1.392(5) . ?
C55B C56B 1.420(5) . ?
C56B C57B 1.397(5) . ?
C57B C58B 1.382(5) . ?
C58B C59B 1.398(6) . ?
C59B C60B 1.376(6) . ?
C61B C66B 1.387(5) . ?
C61B C62B 1.400(5) . ?
C62B C63B 1.391(6) . ?
C63B C64B 1.368(7) . ?
C64B C65B 1.385(6) . ?
C65B C66B 1.380(5) . ?
C67B C72B 1.383(5) . ?
C67B C68B 1.386(5) . ?
C68B C69B 1.397(6) . ?
C69B C70B 1.359(6) . ?
C70B C71B 1.375(6) . ?
C71B C72B 1.379(5) . ?
Tl1C N1C 2.581(3) 3 ?
Tl1C N1C 2.581(3) . ?
Tl1C N1C 2.581(3) 2 ?
Tl1C P1C 3.4374(10) . ?
Tl1C P1C 3.4374(9) 2 ?
Tl1C P1C 3.4374(9) 3 ?
B1C N2C 1.556(5) 2 ?
B1C N2C 1.556(5) . ?
B1C N2C 1.556(5) 3 ?
P1C C17C 1.828(5) . ?
P1C C23C 1.832(4) . ?
P1C C12C 1.844(4) . ?
N1C C10C 1.341(5) . ?
N1C N2C 1.360(5) . ?
N2C C8C 1.359(6) . ?
C7C C8C 1.520(7) . ?
C8C C9C 1.365(7) . ?
C9C C10C 1.403(6) . ?
C10C C11C 1.487(6) . ?
C11C C16C 1.386(6) . ?
C11C C12C 1.401(6) . ?
C12C C13C 1.400(6) . ?
C13C C14C 1.405(6) . ?
C14C C15C 1.368(8) . ?
C15C C16C 1.377(7) . ?
C17C C22C 1.371(6) . ?
C17C C18C 1.405(6) . ?
C18C C19C 1.363(7) . ?
C19C C20C 1.364(8) . ?
C20C C21C 1.390(9) . ?
C21C C22C 1.401(8) . ?
C23C C28C 1.386(6) . ?
C23C C24C 1.399(6) . ?
C24C C25C 1.358(6) . ?
C25C C26C 1.395(7) . ?
C26C C27C 1.373(7) . ?
C27C C28C 1.398(6) . ?
Tl1D N1D 2.632(3) 3_565 ?
Tl1D N1D 2.632(3) 2_665 ?
Tl1D N1D 2.632(3) . ?
Tl1D P1D 3.3169(10) 2_665 ?
Tl1D P1D 3.3169(10) 3_565 ?
Tl1D P1D 3.3169(10) . ?
B1D N2D 1.558(4) 3_565 ?
B1D N2D 1.558(4) 2_665 ?
B1D N2D 1.558(4) . ?
P1D C23D 1.829(4) . ?
P1D C17D 1.842(4) . ?
P1D C12D 1.851(4) . ?
N1D C10D 1.354(5) . ?
N1D N2D 1.360(5) . ?
N2D C8D 1.360(5) . ?
C7D C8D 1.483(7) . ?
C8D C9D 1.379(7) . ?
C9D C10D 1.383(6) . ?
C10D C11D 1.475(6) . ?
C11D C12D 1.405(6) . ?
C11D C16D 1.409(6) . ?
C12D C13D 1.414(6) . ?
C13D C14D 1.395(7) . ?
C14D C15D 1.356(8) . ?
C15D C16D 1.379(7) . ?
C17D C18D 1.377(6) . ?
C17D C22D 1.390(6) . ?
C18D C19D 1.393(6) . ?
C19D C20D 1.382(7) . ?
C20D C21D 1.369(7) . ?
C21D C22D 1.375(6) . ?
C23D C28D 1.384(7) . ?
C23D C24D 1.400(6) . ?
C24D C25D 1.400(7) . ?
C25D C26D 1.363(8) . ?
C26D C27D 1.346(8) . ?
C27D C28D 1.407(7) . ?
Tl1E N1E 2.654(3) 2_655 ?
Tl1E N1E 2.654(3) 3_665 ?
Tl1E N1E 2.654(3) . ?
Tl1E P1E 3.2580(9) 2_655 ?
Tl1E P1E 3.2580(9) . ?
Tl1E P1E 3.2580(9) 3_665 ?
B1E N2E 1.547(4) 2_655 ?
B1E N2E 1.547(4) 3_665 ?
B1E N2E 1.547(4) . ?
P1E C23E 1.830(4) . ?
P1E C17E 1.835(4) . ?
P1E C12E 1.848(4) . ?
N1E C10E 1.335(5) . ?
N1E N2E 1.370(5) . ?
N2E C8E 1.356(5) . ?
C7E C8E 1.517(7) . ?
C8E C9E 1.361(6) . ?
C9E C10E 1.393(6) . ?
C10E C11E 1.499(6) . ?
C11E C12E 1.394(6) . ?
C11E C16E 1.403(5) . ?
C12E C13E 1.398(6) . ?
C13E C14E 1.399(6) . ?
C14E C15E 1.372(8) . ?
C15E C16E 1.386(7) . ?
C17E C18E 1.392(5) . ?
C17E C22E 1.400(5) . ?
C18E C19E 1.378(6) . ?
C19E C20E 1.382(7) . ?
C20E C21E 1.373(6) . ?
C21E C22E 1.372(6) . ?
C23E C28E 1.380(6) . ?
C23E C24E 1.404(6) . ?
C24E C25E 1.379(7) . ?
C25E C26E 1.368(7) . ?
C26E C27E 1.370(7) . ?
C27E C28E 1.391(6) . ?
