#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:49:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179209 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314040.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_4314040
loop_
_publ_author_name
'J. Christopher Thomas'
'Jonas C. Peters'
_publ_section_title
;
 Bis(phosphino)borates: A New Family of Monoanionic Chelating Phosphine
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5055
_journal_page_last               5073
_journal_paper_doi               10.1021/ic034150x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C38 H34 B P2 Tl'
_chemical_formula_sum            'C38 H34 B P2 Tl'
_chemical_formula_weight         767.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                95.5850(10)
_cell_angle_beta                 98.2930(10)
_cell_angle_gamma                104.5320(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4192(6)
_cell_length_b                   12.6996(9)
_cell_length_c                   15.6565(11)
_cell_measurement_reflns_used    7205
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.320
_cell_measurement_theta_min      2.276
_cell_volume                     1587.85(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10036
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    5.213
_exptl_absorpt_correction_T_max  0.6821
_exptl_absorpt_correction_T_min  0.3256
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                6323
_reflns_number_total             6970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034150xsi20030212_062841_4.cif
_cod_data_source_block           jct39
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Tl Tl 0.720669(16) 0.861809(12) 0.738784(9) 0.01756(5) Uani 1 1 d . . .
P1 P -0.09289(11) 0.72417(7) 0.83876(5) 0.01287(18) Uani 1 1 d . . .
P2 P 0.39420(11) 0.68744(8) 0.67857(5) 0.01401(18) Uani 1 1 d . . .
B B 0.2064(5) 0.8290(3) 0.7658(2) 0.0129(7) Uani 1 1 d . . .
C1 C 0.3842(4) 0.9257(3) 0.7945(2) 0.0131(7) Uani 1 1 d . . .
C2 C 0.4486(4) 1.0045(3) 0.7423(2) 0.0144(7) Uani 1 1 d . . .
H2 H 0.3884 1.0009 0.6854 0.017 Uiso 1 1 calc R . .
C3 C 0.5960(4) 1.0876(3) 0.7697(2) 0.0164(7) Uani 1 1 d . . .
H3 H 0.6342 1.1390 0.7320 0.020 Uiso 1 1 calc R . .
C4 C 0.6872(4) 1.0951(3) 0.8528(2) 0.0196(8) Uani 1 1 d . . .
H4 H 0.7858 1.1530 0.8733 0.023 Uiso 1 1 calc R . .
C5 C 0.6318(4) 1.0171(3) 0.9046(2) 0.0194(8) Uani 1 1 d . . .
H5 H 0.6950 1.0200 0.9606 0.023 Uiso 1 1 calc R . .
C6 C 0.4850(4) 0.9341(3) 0.8764(2) 0.0153(7) Uani 1 1 d . . .
H6 H 0.4512 0.8811 0.9137 0.018 Uiso 1 1 calc R . .
C7 C 0.0824(4) 0.8571(3) 0.6856(2) 0.0153(7) Uani 1 1 d . . .
C8 C -0.0310(4) 0.7739(3) 0.6241(2) 0.0205(8) Uani 1 1 d . . .
H8 H -0.0296 0.6997 0.6270 0.025 Uiso 1 1 calc R . .
C9 C -0.1459(5) 0.7963(4) 0.5588(2) 0.0277(9) Uani 1 1 d . . .
H9 H -0.2224 0.7380 0.5193 0.033 Uiso 1 1 calc R . .
C10 C -0.1469(5) 0.9044(4) 0.5526(2) 0.0292(10) Uani 1 1 d . . .
H10 H -0.2222 0.9206 0.5078 0.035 Uiso 1 1 calc R . .
C11 C -0.0381(5) 0.9884(4) 0.6118(3) 0.0270(9) Uani 1 1 d . . .
H11 H -0.0382 1.0626 0.6080 0.032 Uiso 1 1 calc R . .
C12 C 0.0718(4) 0.9635(3) 0.6771(2) 0.0185(7) Uani 1 1 d . . .
H12 H 0.1436 1.0222 0.7181 0.022 Uiso 1 1 calc R . .
C13 C 0.1080(4) 0.8257(3) 0.8519(2) 0.0131(7) Uani 1 1 d . . .
H13A H 0.0912 0.8993 0.8667 0.016 Uiso 1 1 calc R . .
H13B H 0.1823 0.8121 0.9022 0.016 Uiso 1 1 calc R . .
C14 C 0.2440(4) 0.7074(3) 0.7471(2) 0.0133(7) Uani 1 1 d . . .
H14A H 0.1363 0.6538 0.7212 0.016 Uiso 1 1 calc R . .
H14B H 0.2802 0.6864 0.8045 0.016 Uiso 1 1 calc R . .
C15 C -0.0462(4) 0.5936(3) 0.8578(2) 0.0157(7) Uani 1 1 d . . .
C16 C 0.0926(5) 0.5876(3) 0.9147(2) 0.0189(8) Uani 1 1 d . . .
H16 H 0.1678 0.6532 0.9462 0.023 Uiso 1 1 calc R . .
C17 C 0.1231(5) 0.4873(3) 0.9260(2) 0.0248(9) Uani 1 1 d . . .
H17 H 0.2198 0.4844 0.9643 0.030 Uiso 1 1 calc R . .
C18 C 0.0130(6) 0.3917(3) 0.8818(3) 0.0305(10) Uani 1 1 d . . .
H18 H 0.0339 0.3229 0.8897 0.037 Uiso 1 1 calc R . .
C19 C -0.1267(6) 0.3958(3) 0.8264(3) 0.0318(10) Uani 1 1 d . . .
H19 H -0.2033 0.3296 0.7969 0.038 Uiso 1 1 calc R . .
C20 C -0.1566(5) 0.4960(3) 0.8132(2) 0.0233(8) Uani 1 1 d . . .
H20 H -0.2523 0.4983 0.7737 0.028 Uiso 1 1 calc R . .
C21 C -0.1804(4) 0.7529(3) 0.9369(2) 0.0142(7) Uani 1 1 d . . .
C22 C -0.3393(5) 0.6865(3) 0.9424(2) 0.0227(8) Uani 1 1 d . . .
H22 H -0.3948 0.6274 0.8975 0.027 Uiso 1 1 calc R . .
C23 C -0.4147(5) 0.7069(4) 1.0126(3) 0.0284(9) Uani 1 1 d . . .
H23 H -0.5210 0.6608 1.0158 0.034 Uiso 1 1 calc R . .
C24 C -0.3381(5) 0.7931(3) 1.0782(3) 0.0260(9) Uani 1 1 d . . .
H24 H -0.3916 0.8071 1.1259 0.031 Uiso 1 1 calc R . .
C25 C -0.1820(5) 0.8589(3) 1.0735(2) 0.0254(9) Uani 1 1 d . . .
H25 H -0.1276 0.9176 1.1188 0.030 Uiso 1 1 calc R . .
C26 C -0.1036(5) 0.8401(3) 1.0032(2) 0.0199(8) Uani 1 1 d . . .
H26 H 0.0025 0.8869 1.0003 0.024 Uiso 1 1 calc R . .
C27 C 0.3863(4) 0.5418(3) 0.6734(2) 0.0163(7) Uani 1 1 d . . .
C28 C 0.4785(5) 0.4973(3) 0.6192(2) 0.0205(8) Uani 1 1 d . . .
H28 H 0.5395 0.5422 0.5833 0.025 Uiso 1 1 calc R . .
C29 C 0.4822(5) 0.3886(3) 0.6170(2) 0.0246(9) Uani 1 1 d . . .
H29 H 0.5438 0.3595 0.5790 0.030 Uiso 1 1 calc R . .
C30 C 0.3966(5) 0.3221(3) 0.6700(2) 0.0244(8) Uani 1 1 d . . .
H30 H 0.3986 0.2474 0.6679 0.029 Uiso 1 1 calc R . .
C31 C 0.3088(5) 0.3648(3) 0.7255(2) 0.0254(9) Uani 1 1 d . . .
H31 H 0.2527 0.3203 0.7632 0.030 Uiso 1 1 calc R . .
C32 C 0.3022(5) 0.4738(3) 0.7264(2) 0.0208(8) Uani 1 1 d . . .
H32 H 0.2390 0.5021 0.7640 0.025 Uiso 1 1 calc R . .
C33 C 0.3027(4) 0.6996(3) 0.5672(2) 0.0172(7) Uani 1 1 d . . .
C34 C 0.3522(5) 0.8007(3) 0.5383(2) 0.0204(8) Uani 1 1 d . . .
H34 H 0.4359 0.8587 0.5743 0.025 Uiso 1 1 calc R . .
C35 C 0.2798(5) 0.8178(3) 0.4564(2) 0.0230(8) Uani 1 1 d . . .
H35 H 0.3123 0.8877 0.4375 0.028 Uiso 1 1 calc R . .
C36 C 0.1615(5) 0.7330(4) 0.4033(2) 0.0266(9) Uani 1 1 d . . .
H36 H 0.1111 0.7449 0.3480 0.032 Uiso 1 1 calc R . .
C37 C 0.1156(5) 0.6309(4) 0.4296(2) 0.0275(9) Uani 1 1 d . . .
H37 H 0.0355 0.5724 0.3920 0.033 Uiso 1 1 calc R . .
C38 C 0.1863(5) 0.6132(3) 0.5116(2) 0.0246(9) Uani 1 1 d . . .
H38 H 0.1553 0.5425 0.5294 0.029 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'
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
P2 Tl P1 97.80(2) . 1_655 yes
P2 Tl C12 141.02(7) . 1_655 ?
P1 Tl C12 85.03(7) 1_655 1_655 ?
P2 Tl C2 77.72(7) . . ?
P1 Tl C2 145.70(6) 1_655 . ?
C12 Tl C2 119.90(9) 1_655 . ?
P2 Tl C8 102.30(7) . 1_655 ?
P1 Tl C8 68.82(7) 1_655 1_655 ?
C12 Tl C8 42.58(10) 1_655 1_655 ?
C2 Tl C8 145.48(9) . 1_655 ?
P2 Tl C7 126.48(7) . 1_655 ?
P1 Tl C7 64.32(6) 1_655 1_655 ?
C12 Tl C7 24.66(9) 1_655 1_655 ?
C2 Tl C7 144.34(9) . 1_655 ?
C8 Tl C7 24.81(9) 1_655 1_655 ?
P2 Tl C11 125.87(8) . 1_655 ?
P1 Tl C11 107.94(7) 1_655 1_655 ?
C12 Tl C11 24.61(9) 1_655 1_655 ?
C2 Tl C11 101.72(9) . 1_655 ?
C8 Tl C11 49.84(10) 1_655 1_655 ?
C7 Tl C11 43.88(9) 1_655 1_655 ?
P2 Tl C9 91.07(8) . 1_655 ?
P1 Tl C9 91.96(8) 1_655 1_655 ?
C12 Tl C9 49.95(10) 1_655 1_655 ?
C2 Tl C9 121.86(9) . 1_655 ?
C8 Tl C9 24.72(9) 1_655 1_655 ?
C7 Tl C9 44.09(9) 1_655 1_655 ?
C11 Tl C9 42.73(11) 1_655 1_655 ?
P2 Tl C3 102.18(6) . . ?
P1 Tl C3 140.39(6) 1_655 . ?
C12 Tl C3 99.67(9) 1_655 . ?
C2 Tl C3 24.46(9) . . ?
C8 Tl C3 137.09(9) 1_655 . ?
C7 Tl C3 124.04(9) 1_655 . ?
C11 Tl C3 87.30(10) 1_655 . ?
C9 Tl C3 121.20(10) 1_655 . ?
P2 Tl C10 102.13(8) . 1_655 ?
P1 Tl C10 111.34(7) 1_655 1_655 ?
C12 Tl C10 42.86(9) 1_655 1_655 ?
C2 Tl C10 102.79(9) . 1_655 ?
C8 Tl C10 42.94(10) 1_655 1_655 ?
C7 Tl C10 51.07(9) 1_655 1_655 ?
C11 Tl C10 24.15(11) 1_655 1_655 ?
C9 Tl C10 24.26(11) 1_655 1_655 ?
C3 Tl C10 97.46(10) . 1_655 ?
P2 Tl C1 64.34(6) . . ?
P1 Tl C1 123.56(6) 1_655 . ?
C12 Tl C1 143.07(9) 1_655 . ?
C2 Tl C1 24.56(8) . . ?
C8 Tl C1 161.55(9) 1_655 . ?
C7 Tl C1 167.51(9) 1_655 . ?
C11 Tl C1 126.27(9) 1_655 . ?
C9 Tl C1 137.72(9) 1_655 . ?
C3 Tl C1 43.49(9) . . ?
C10 Tl C1 124.38(9) 1_655 . ?
P2 Tl C6 78.28(6) . . ?
P1 Tl C6 103.66(6) 1_655 . ?
C12 Tl C6 139.04(9) 1_655 . ?
C2 Tl C6 42.04(8) . . ?
C8 Tl C6 172.48(9) 1_655 . ?
C7 Tl C6 152.27(9) 1_655 . ?
C11 Tl C6 135.67(10) 1_655 . ?
C9 Tl C6 162.07(9) 1_655 . ?
C3 Tl C6 49.07(9) . . ?
C10 Tl C6 144.49(9) 1_655 . ?
C1 Tl C6 24.36(8) . . ?
P2 Tl C5 102.09(7) . . ?
P1 Tl C5 100.90(6) 1_655 . ?
C12 Tl C5 115.61(9) 1_655 . ?
C2 Tl C5 48.68(9) . . ?
C8 Tl C5 154.61(9) 1_655 . ?
C7 Tl C5 129.84(9) 1_655 . ?
C11 Tl C5 117.88(10) 1_655 . ?
C9 Tl C5 160.05(11) 1_655 . ?
C3 Tl C5 41.62(9) . . ?
C10 Tl C5 136.11(11) 1_655 . ?
C1 Tl C5 42.76(8) . . ?
C6 Tl C5 23.81(9) . . ?
P2 Tl C4 114.45(6) . . ?
P1 Tl C4 116.54(6) 1_655 . ?
C12 Tl C4 98.27(9) 1_655 . ?
C2 Tl C4 42.32(9) . . ?
C8 Tl C4 140.85(9) 1_655 . ?
C7 Tl C4 118.65(9) 1_655 . ?
C11 Tl C4 95.46(10) 1_655 . ?
C9 Tl C4 136.75(10) 1_655 . ?
C3 Tl C4 23.92(8) . . ?
C10 Tl C4 112.79(10) 1_655 . ?
C1 Tl C4 50.11(8) . . ?
C6 Tl C4 41.81(9) . . ?
C5 Tl C4 23.35(9) . . ?
P2 Tl C21 93.99(6) . 1_655 ?
P1 Tl C21 30.82(5) 1_655 1_655 ?
C12 Tl C21 106.44(8) 1_655 1_655 ?
C2 Tl C21 114.95(8) . 1_655 ?
C8 Tl C21 99.54(8) 1_655 1_655 ?
C7 Tl C21 91.22(8) 1_655 1_655 ?
C11 Tl C21 131.04(9) 1_655 1_655 ?
C9 Tl C21 122.70(9) 1_655 1_655 ?
C3 Tl C21 113.25(8) . 1_655 ?
C10 Tl C21 141.35(9) 1_655 1_655 ?
C1 Tl C21 94.27(8) . 1_655 ?
C6 Tl C21 72.94(8) . 1_655 ?
C5 Tl C21 71.79(8) . 1_655 ?
C4 Tl C21 91.19(8) . 1_655 ?
P2 Tl C13 127.14(6) . 1_655 ?
P1 Tl C13 30.00(6) 1_655 1_655 ?
C12 Tl C13 59.06(8) 1_655 1_655 ?
C2 Tl C13 144.89(8) . 1_655 ?
C8 Tl C13 61.22(8) 1_655 1_655 ?
C7 Tl C13 44.83(8) 1_655 1_655 ?
C11 Tl C13 83.59(8) 1_655 1_655 ?
C9 Tl C13 85.59(8) 1_655 1_655 ?
C3 Tl C13 124.29(8) . 1_655 ?
C10 Tl C13 95.83(8) 1_655 1_655 ?
C1 Tl C13 136.68(8) . 1_655 ?
C6 Tl C13 112.35(8) . 1_655 ?
C5 Tl C13 97.93(8) . 1_655 ?
C4 Tl C13 102.93(8) . 1_655 ?
C21 Tl C13 47.78(7) 1_655 1_655 ?
C13 P1 C15 106.03(16) . . ?
C13 P1 C21 106.10(16) . . ?
C15 P1 C21 100.14(15) . . ?
C13 P1 Tl 93.80(11) . 1_455 ?
C15 P1 Tl 152.82(12) . 1_455 ?
C21 P1 Tl 91.74(11) . 1_455 ?
C14 P2 C27 105.05(16) . . ?
C14 P2 C33 106.17(15) . . ?
C27 P2 C33 103.52(16) . . ?
C14 P2 Tl 110.02(12) . . ?
C27 P2 Tl 120.61(11) . . ?
C33 P2 Tl 110.43(12) . . ?
C7 B C1 112.3(3) . . ?
C7 B C14 114.2(3) . . ?
C1 B C14 109.7(3) . . ?
C7 B C13 106.4(3) . . ?
C1 B C13 107.0(3) . . ?
C14 B C13 106.8(3) . . ?
C2 C1 C6 114.6(3) . . ?
C2 C1 B 124.8(3) . . ?
C6 C1 B 120.6(3) . . ?
C2 C1 Tl 74.50(18) . . ?
C6 C1 Tl 77.93(19) . . ?
B C1 Tl 116.1(2) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 Tl 79.7(2) . . ?
C1 C2 Tl 80.94(19) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
Tl C2 H2 110.8 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 Tl 75.9(2) . . ?
C4 C3 Tl 81.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
Tl C3 H3 112.6 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 Tl 77.8(2) . . ?
C3 C4 Tl 74.2(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
Tl C4 H4 118.2 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 Tl 78.8(2) . . ?
C6 C5 Tl 76.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
Tl C5 H5 116.0 . . ?
C5 C6 C1 122.4(3) . . ?
C5 C6 Tl 79.9(2) . . ?
C1 C6 Tl 77.71(19) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
Tl C6 H6 113.7 . . ?
C12 C7 C8 115.1(3) . . ?
C12 C7 B 122.8(3) . . ?
C8 C7 B 121.9(3) . . ?
C12 C7 Tl 75.86(19) . 1_455 ?
C8 C7 Tl 77.09(19) . 1_455 ?
B C7 Tl 111.75(19) . 1_455 ?
C9 C8 C7 122.6(4) . . ?
C9 C8 Tl 78.3(2) . 1_455 ?
C7 C8 Tl 78.1(2) . 1_455 ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
Tl C8 H8 115.2 1_455 . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 Tl 78.8(2) . 1_455 ?
C8 C9 Tl 77.0(2) . 1_455 ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
Tl C9 H9 114.5 1_455 . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 Tl 76.9(2) . 1_455 ?
C9 C10 Tl 76.9(2) . 1_455 ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
Tl C10 H10 116.8 1_455 . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 Tl 78.9(2) . 1_455 ?
C12 C11 Tl 75.7(2) . 1_455 ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
Tl C11 H11 115.8 1_455 . ?
C11 C12 C7 123.6(4) . . ?
C11 C12 Tl 79.7(2) . 1_455 ?
C7 C12 Tl 79.5(2) . 1_455 ?
C11 C12 H12 118.2 . . ?
C7 C12 H12 118.2 . . ?
Tl C12 H12 112.5 1_455 . ?
B C13 P1 116.5(2) . . ?
B C13 Tl 96.70(18) . 1_455 ?
P1 C13 Tl 56.21(9) . 1_455 ?
B C13 H13A 108.2 . . ?
P1 C13 H13A 108.2 . . ?
Tl C13 H13A 65.7 1_455 . ?
B C13 H13B 108.2 . . ?
P1 C13 H13B 108.2 . . ?
Tl C13 H13B 155.0 1_455 . ?
H13A C13 H13B 107.3 . . ?
B C14 P2 120.9(2) . . ?
B C14 H14A 107.1 . . ?
P2 C14 H14A 107.1 . . ?
B C14 H14B 107.1 . . ?
P2 C14 H14B 107.1 . . ?
H14A C14 H14B 106.8 . . ?
C16 C15 C20 118.6(4) . . ?
C16 C15 P1 123.0(3) . . ?
C20 C15 P1 118.3(3) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 P1 123.9(3) . . ?
C22 C21 P1 117.7(3) . . ?
C26 C21 Tl 108.7(2) . 1_455 ?
C22 C21 Tl 100.1(2) . 1_455 ?
P1 C21 Tl 57.43(9) . 1_455 ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C27 C28 117.6(3) . . ?
C32 C27 P2 122.7(3) . . ?
C28 C27 P2 119.5(3) . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 121.3(3) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C38 119.1(3) . . ?
C34 C33 P2 117.5(3) . . ?
C38 C33 P2 123.4(3) . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 119.8(4) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
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
Tl P2 3.0231(9) . yes
Tl P1 3.0283(9) 1_655 yes
Tl C12 3.239(3) 1_655 yes
Tl C2 3.261(3) . yes
Tl C8 3.272(4) 1_655 yes
Tl C7 3.284(3) 1_655 yes
Tl C11 3.288(4) 1_655 yes
Tl C9 3.289(4) 1_655 yes
Tl C3 3.309(3) . yes
Tl C10 3.313(4) 1_655 yes
Tl C1 3.342(3) . yes
Tl C6 3.345(3) . yes
Tl C5 3.390(4) . yes
Tl C4 3.403(4) . yes
Tl C21 3.592(3) 1_655 ?
Tl C13 3.636(3) 1_655 ?
P1 C13 1.822(3) . ?
P1 C15 1.839(4) . ?
P1 C21 1.841(3) . ?
P1 Tl 3.0283(9) 1_455 ?
P2 C14 1.820(3) . ?
P2 C27 1.827(4) . ?
P2 C33 1.839(4) . ?
B C7 1.640(5) . ?
B C1 1.652(5) . ?
B C14 1.660(5) . ?
B C13 1.680(5) . ?
C1 C2 1.407(5) . ?
C1 C6 1.411(5) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(5) . ?
C7 C8 1.409(5) . ?
C7 Tl 3.284(3) 1_455 ?
C8 C9 1.404(5) . ?
C8 Tl 3.272(4) 1_455 ?
C8 H8 0.9500 . ?
C9 C10 1.387(6) . ?
C9 Tl 3.289(4) 1_455 ?
C9 H9 0.9500 . ?
C10 C11 1.381(6) . ?
C10 Tl 3.313(4) 1_455 ?
C10 H10 0.9500 . ?
C11 C12 1.392(5) . ?
C11 Tl 3.288(4) 1_455 ?
C11 H11 0.9500 . ?
C12 Tl 3.239(3) 1_455 ?
C12 H12 0.9500 . ?
C13 Tl 3.636(3) 1_455 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.387(5) . ?
C15 C20 1.398(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.395(5) . ?
C21 C22 1.410(5) . ?
C21 Tl 3.592(3) 1_455 ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.393(5) . ?
C27 C28 1.400(5) . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 C38 1.397(5) . ?
C34 C35 1.399(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
