#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:20:21 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/60/7046080.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_7046080
loop_
_publ_author_name
'Fischer, Paul J.'
'Senthil, Shuruthi'
'Stephan, Jeremy T.'
'Swift, McKinley L'
'Storlie, Meghan D.'
'Chan, Emily T.'
'Vollmer, Matthew V.'
'Young, Victor G.'
_publ_section_title
;
 Inductive modulation of tris(phosphinomethyl)phenylborate donation at
 group VI metals via borate phenyl substituent modification.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6166
_journal_page_last               6176
_journal_paper_doi               10.1039/c8dt00703a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C47 H45 B P3 Tl), C6 H6'
_chemical_formula_sum            'C100 H96 B2 P6 Tl2'
_chemical_formula_weight         1913.94
_chemical_name_common            17144z
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.754(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1041(18)
_cell_length_b                   18.327(3)
_cell_length_c                   38.204(5)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.17
_cell_measurement_theta_min      2.53
_cell_volume                     8465(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            51299
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.245
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    3.964
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7471
_exptl_transmission_factor_min   0.5949
_refine_diff_density_max         2.828
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         18619
_refine_ls_number_restraints     936
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+43.0102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16716
_reflns_number_total             18619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00703a2.cif
_cod_data_source_block           17144z
_cod_depositor_comments
'Adding full bibliography for 7046074--7046090.cif.'
_cod_database_code               7046080
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.797
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tl1 Tl 0.78139(2) 0.38171(2) 0.34335(2) 0.02006(5) Uani 1 1 d . U
P1 P 0.82509(10) 0.26099(7) 0.29416(3) 0.0158(2) Uani 1 1 d . U
P2 P 0.98417(10) 0.42192(7) 0.30662(3) 0.0173(3) Uani 1 1 d . U
P3 P 0.70316(10) 0.43462(7) 0.27233(3) 0.0153(2) Uani 1 1 d . U
B1 B 0.8934(5) 0.3618(3) 0.23699(14) 0.0164(10) Uani 1 1 d . U
C1 C 0.9348(4) 0.3527(3) 0.19680(13) 0.0171(9) Uani 1 1 d . U
C2 C 1.0461(4) 0.3493(3) 0.18891(13) 0.0176(10) Uani 1 1 d . U
H2A H 1.1004 0.3528 0.2076 0.021 Uiso 1 1 calc R U
C3 C 1.0819(4) 0.3411(3) 0.15457(14) 0.0244(11) Uani 1 1 d . U
C4 C 1.0033(5) 0.3339(4) 0.12721(15) 0.0331(13) Uani 1 1 d . U
H4A H 1.0262 0.3286 0.1039 0.040 Uiso 1 1 calc R U
C5 C 0.8908(5) 0.3345(4) 0.13365(14) 0.0321(13) Uani 1 1 d . U
C6 C 0.8596(4) 0.3434(3) 0.16798(14) 0.0244(11) Uani 1 1 d . U
H6A H 0.7829 0.3431 0.1722 0.029 Uiso 1 1 calc R U
C7 C 1.2034(5) 0.3397(3) 0.14772(15) 0.0301(13) Uani 1 1 d . U
H7A H 1.2439 0.3150 0.1671 0.045 Uiso 1 1 calc R U
H7B H 1.2308 0.3898 0.1457 0.045 Uiso 1 1 calc R U
H7C H 1.2147 0.3134 0.1258 0.045 Uiso 1 1 calc R U
C8 C 0.8056(6) 0.3238(5) 0.10411(17) 0.0494(19) Uani 1 1 d . U
H8A H 0.8340 0.3432 0.0824 0.074 Uiso 1 1 calc R U
H8B H 0.7376 0.3498 0.1095 0.074 Uiso 1 1 calc R U
H8C H 0.7897 0.2717 0.1013 0.074 Uiso 1 1 calc R U
C9 C 0.8920(4) 0.2778(3) 0.25303(13) 0.0167(9) Uani 1 1 d . U
H9A H 0.9697 0.2614 0.2562 0.020 Uiso 1 1 calc R U
H9B H 0.8558 0.2460 0.2350 0.020 Uiso 1 1 calc R U
C10 C 0.9824(4) 0.4169(3) 0.25880(12) 0.0162(9) Uani 1 1 d . U
H10A H 0.9692 0.4669 0.2498 0.019 Uiso 1 1 calc R U
H10C H 1.0576 0.4028 0.2523 0.019 Uiso 1 1 calc R U
C11 C 0.7677(4) 0.3981(3) 0.23377(12) 0.0159(9) Uani 1 1 d . U
H11A H 0.7173 0.3604 0.2236 0.019 Uiso 1 1 calc R U
H11B H 0.7697 0.4382 0.2164 0.019 Uiso 1 1 calc R U
C12 C 0.6836(4) 0.2305(3) 0.28283(13) 0.0171(9) Uani 1 1 d . U
C13 C 0.6408(4) 0.2192(3) 0.24876(14) 0.0239(11) Uani 1 1 d . U
H13A H 0.6861 0.2271 0.2295 0.029 Uiso 1 1 calc R U
C14 C 0.5322(5) 0.1964(3) 0.24285(16) 0.0310(13) Uani 1 1 d . U
H14A H 0.5039 0.1886 0.2195 0.037 Uiso 1 1 calc R U
C15 C 0.4647(4) 0.1848(3) 0.27049(16) 0.0301(12) Uani 1 1 d . U
H15A H 0.3903 0.1695 0.2662 0.036 Uiso 1 1 calc R U
C16 C 0.5061(4) 0.1956(3) 0.30447(15) 0.0267(12) Uani 1 1 d . U
H16A H 0.4601 0.1877 0.3236 0.032 Uiso 1 1 calc R U
C17 C 0.6151(4) 0.2181(3) 0.31069(13) 0.0216(11) Uani 1 1 d . U
H17A H 0.6433 0.2251 0.3341 0.026 Uiso 1 1 calc R U
C18 C 0.8868(4) 0.1759(3) 0.31064(12) 0.0142(9) Uani 1 1 d . U
C19 C 0.8724(5) 0.1094(3) 0.29268(14) 0.0251(11) Uani 1 1 d . U
H19A H 0.8260 0.1076 0.2719 0.030 Uiso 1 1 calc R U
C20 C 0.9243(4) 0.0470(3) 0.30476(14) 0.0236(11) Uani 1 1 d . U
H20A H 0.9118 0.0024 0.2925 0.028 Uiso 1 1 calc R U
C21 C 0.9939(5) 0.0480(3) 0.33411(16) 0.0344(13) Uani 1 1 d . U
H21A H 1.0294 0.0046 0.3423 0.041 Uiso 1 1 calc R U
C22 C 1.0117(7) 0.1130(4) 0.35163(19) 0.052(2) Uani 1 1 d . U
H22A H 1.0610 0.1148 0.3717 0.063 Uiso 1 1 calc R U
C23 C 0.9577(6) 0.1759(3) 0.33991(16) 0.0382(15) Uani 1 1 d . U
H23A H 0.9700 0.2202 0.3524 0.046 Uiso 1 1 calc R U
C24 C 1.0843(4) 0.3535(3) 0.32276(13) 0.0203(10) Uani 1 1 d . U
C25 C 1.1421(4) 0.3068(3) 0.30147(14) 0.0237(11) Uani 1 1 d . U
H25A H 1.1338 0.3115 0.2767 0.028 Uiso 1 1 calc R U
C26 C 1.2119(5) 0.2535(4) 0.31600(16) 0.0339(14) Uani 1 1 d . U
H26A H 1.2504 0.2218 0.3011 0.041 Uiso 1 1 calc R U
C27 C 1.2257(5) 0.2465(4) 0.35175(17) 0.0404(15) Uani 1 1 d . U
H27A H 1.2723 0.2093 0.3615 0.049 Uiso 1 1 calc R U
C28 C 1.1720(5) 0.2933(4) 0.37337(15) 0.0364(14) Uani 1 1 d . U
H28A H 1.1828 0.2893 0.3981 0.044 Uiso 1 1 calc R U
C29 C 1.1018(5) 0.3466(3) 0.35890(14) 0.0280(12) Uani 1 1 d . U
H29A H 1.0650 0.3789 0.3740 0.034 Uiso 1 1 calc R U
C30 C 1.0609(4) 0.5065(3) 0.31617(12) 0.0185(10) Uani 1 1 d . U
C31 C 1.1694(4) 0.5155(3) 0.30634(14) 0.0260(11) Uani 1 1 d . U
H31A H 1.2064 0.4761 0.2958 0.031 Uiso 1 1 calc R U
C32 C 1.2238(5) 0.5810(3) 0.31167(15) 0.0284(12) Uani 1 1 d . U
H32A H 1.2979 0.5862 0.3049 0.034 Uiso 1 1 calc R U
C33 C 1.1711(5) 0.6389(3) 0.32674(14) 0.0269(11) Uani 1 1 d . U
H33A H 1.2090 0.6838 0.3305 0.032 Uiso 1 1 calc R U
C34 C 1.0633(5) 0.6317(3) 0.33640(15) 0.0274(12) Uani 1 1 d . U
H34A H 1.0264 0.6718 0.3464 0.033 Uiso 1 1 calc R U
C35 C 1.0089(4) 0.5655(3) 0.33143(14) 0.0245(11) Uani 1 1 d . U
H35A H 0.9352 0.5604 0.3386 0.029 Uiso 1 1 calc R U
C36 C 0.7414(4) 0.5310(3) 0.27569(13) 0.0172(9) Uani 1 1 d . U
C37 C 0.8108(4) 0.5662(3) 0.25274(14) 0.0210(10) Uani 1 1 d . U
H37A H 0.8358 0.5408 0.2330 0.025 Uiso 1 1 calc R U
C38 C 0.8431(4) 0.6376(3) 0.25861(15) 0.0254(11) Uani 1 1 d . U
H38A H 0.8923 0.6603 0.2433 0.030 Uiso 1 1 calc R U
C39 C 0.8045(5) 0.6768(3) 0.28667(15) 0.0279(12) Uani 1 1 d . U
H39A H 0.8268 0.7259 0.2905 0.033 Uiso 1 1 calc R U
C40 C 0.7328(5) 0.6430(3) 0.30908(15) 0.0274(12) Uani 1 1 d . U
H40A H 0.7043 0.6695 0.3280 0.033 Uiso 1 1 calc R U
C41 C 0.7035(4) 0.5713(3) 0.30381(14) 0.0221(11) Uani 1 1 d . U
H41A H 0.6562 0.5485 0.3197 0.026 Uiso 1 1 calc R U
C42 C 0.5572(4) 0.4412(3) 0.25706(13) 0.0195(10) Uani 1 1 d . U
C43 C 0.5169(5) 0.4978(4) 0.2371(2) 0.062(3) Uani 1 1 d . U
H43A H 0.5642 0.5375 0.2322 0.074 Uiso 1 1 calc R U
C44 C 0.4077(6) 0.4986(4) 0.2238(3) 0.069(3) Uani 1 1 d . U
H44A H 0.3809 0.5391 0.2104 0.083 Uiso 1 1 calc R U
C45 C 0.3393(5) 0.4415(4) 0.22997(17) 0.0340(13) Uani 1 1 d . U
H45A H 0.2645 0.4422 0.2212 0.041 Uiso 1 1 calc R U
C46 C 0.3792(4) 0.3833(4) 0.24884(17) 0.0333(13) Uani 1 1 d . U
H46A H 0.3329 0.3425 0.2527 0.040 Uiso 1 1 calc R U
C47 C 0.4877(4) 0.3837(3) 0.26247(15) 0.0275(12) Uani 1 1 d . U
H47A H 0.5143 0.3432 0.2759 0.033 Uiso 1 1 calc R U
Tl2 Tl 0.55483(2) 0.41249(2) 0.50954(2) 0.02077(5) Uani 1 1 d . U
P4 P 0.58149(11) 0.32367(8) 0.44771(3) 0.0221(3) Uani 1 1 d . U
P5 P 0.33021(10) 0.37204(7) 0.48663(3) 0.0178(3) Uani 1 1 d . U
P6 P 0.52842(11) 0.26089(8) 0.53069(4) 0.0226(3) Uani 1 1 d . U
B2 B 0.4021(5) 0.2212(3) 0.46442(17) 0.0258(12) Uani 1 1 d . U
C48 C 0.3347(5) 0.1508(3) 0.44670(16) 0.0334(13) Uani 1 1 d . U
C49 C 0.3637(6) 0.1170(4) 0.41445(18) 0.0436(15) Uani 1 1 d . U
H49A H 0.4276 0.1336 0.4034 0.052 Uiso 1 1 calc R U
C50 C 0.3005(6) 0.0599(4) 0.39868(19) 0.0476(16) Uani 1 1 d . U
C51 C 0.2056(6) 0.0352(4) 0.41587(19) 0.0472(16) Uani 1 1 d . U
H51A H 0.1635 -0.0043 0.4061 0.057 Uiso 1 1 calc R U
C52 C 0.1738(6) 0.0674(3) 0.44638(18) 0.0425(15) Uani 1 1 d . U
C53 C 0.2364(6) 0.1255(3) 0.4629(2) 0.0469(16) Uani 1 1 d . U
H53A H 0.2136 0.1469 0.4840 0.056 Uiso 1 1 calc R U
C54 C 0.3342(8) 0.0272(5) 0.3639(2) 0.076(3) Uani 1 1 d . U
H54A H 0.3025 -0.0217 0.3611 0.114 Uiso 1 1 calc R U
H54B H 0.4150 0.0242 0.3638 0.114 Uiso 1 1 calc R U
H54C H 0.3067 0.0584 0.3445 0.114 Uiso 1 1 calc R U
C55 C 0.0686(7) 0.0440(4) 0.4620(2) 0.058(2) Uani 1 1 d . U
H55A H 0.0802 0.0402 0.4875 0.087 Uiso 1 1 calc R U
H55B H 0.0461 -0.0036 0.4524 0.087 Uiso 1 1 calc R U
H55C H 0.0107 0.0800 0.4563 0.087 Uiso 1 1 calc R U
C56 C 0.5201(5) 0.2336(3) 0.44458(14) 0.0285(12) Uani 1 1 d . U
H56A H 0.5069 0.2217 0.4194 0.034 Uiso 1 1 calc R U
H56B H 0.5747 0.1980 0.4544 0.034 Uiso 1 1 calc R U
C57 C 0.3164(4) 0.2912(3) 0.45913(14) 0.0226(10) Uani 1 1 d . U
H57A H 0.2407 0.2721 0.4616 0.027 Uiso 1 1 calc R U
H57B H 0.3205 0.3076 0.4345 0.027 Uiso 1 1 calc R U
C58 C 0.4299(5) 0.2017(3) 0.50692(14) 0.0251(11) Uani 1 1 d . U
H58A H 0.4582 0.1511 0.5085 0.030 Uiso 1 1 calc R U
H58B H 0.3594 0.2030 0.5190 0.030 Uiso 1 1 calc R U
C59 C 0.7283(5) 0.3143(4) 0.43896(14) 0.0353(13) Uani 1 1 d . U
C60 C 0.7735(6) 0.2491(5) 0.42777(17) 0.0523(18) Uani 1 1 d . U
H60A H 0.7277 0.2083 0.4222 0.063 Uiso 1 1 calc R U
C61 C 0.8893(7) 0.2452(7) 0.4250(2) 0.078(3) Uani 1 1 d . U
H61A H 0.9219 0.2011 0.4175 0.093 Uiso 1 1 calc R U
C62 C 0.9548(7) 0.3040(7) 0.4329(2) 0.081(3) Uani 1 1 d . U
H62A H 1.0327 0.2994 0.4317 0.097 Uiso 1 1 calc R U
C63 C 0.9112(6) 0.3689(7) 0.4424(2) 0.072(2) Uani 1 1 d . U
H63A H 0.9574 0.4102 0.4465 0.087 Uiso 1 1 calc R U
C64 C 0.7972(5) 0.3738(5) 0.44589(16) 0.0460(16) Uani 1 1 d . U
H64A H 0.7661 0.4186 0.4532 0.055 Uiso 1 1 calc R U
C65 C 0.5287(4) 0.3748(3) 0.40921(13) 0.0222(10) Uani 1 1 d . U
C66 C 0.4728(5) 0.3439(4) 0.38061(14) 0.0326(13) Uani 1 1 d . U
H66A H 0.4595 0.2928 0.3803 0.039 Uiso 1 1 calc R U
C67 C 0.4354(6) 0.3862(4) 0.35222(16) 0.0418(15) Uani 1 1 d . U
H67A H 0.3960 0.3642 0.3329 0.050 Uiso 1 1 calc R U
C68 C 0.4556(5) 0.4604(4) 0.35216(16) 0.0343(13) Uani 1 1 d . U
H68A H 0.4308 0.4895 0.3328 0.041 Uiso 1 1 calc R U
C69 C 0.5117(5) 0.4918(4) 0.38033(16) 0.0364(14) Uani 1 1 d . U
H69A H 0.5265 0.5427 0.3804 0.044 Uiso 1 1 calc R U
C70 C 0.5470(5) 0.4494(3) 0.40876(15) 0.0330(13) Uani 1 1 d . U
H70A H 0.5845 0.4719 0.4283 0.040 Uiso 1 1 calc R U
C71 C 0.2389(4) 0.4412(3) 0.46560(13) 0.0183(10) Uani 1 1 d . U
C72 C 0.2510(5) 0.4571(3) 0.43035(14) 0.0241(11) Uani 1 1 d . U
H72A H 0.3018 0.4297 0.4175 0.029 Uiso 1 1 calc R U
C73 C 0.1903(5) 0.5124(3) 0.41362(15) 0.0287(12) Uani 1 1 d . U
H73A H 0.1990 0.5222 0.3895 0.034 Uiso 1 1 calc R U
C74 C 0.1165(5) 0.5535(3) 0.43251(16) 0.0317(13) Uani 1 1 d . U
H74A H 0.0753 0.5918 0.4214 0.038 Uiso 1 1 calc R U
C75 C 0.1038(5) 0.5380(4) 0.46755(17) 0.0357(14) Uani 1 1 d . U
H75A H 0.0532 0.5655 0.4805 0.043 Uiso 1 1 calc R U
C76 C 0.1647(5) 0.4823(3) 0.48392(15) 0.0300(12) Uani 1 1 d . U
H76A H 0.1554 0.4723 0.5080 0.036 Uiso 1 1 calc R U
C77 C 0.2612(4) 0.3522(3) 0.52700(14) 0.0224(10) Uani 1 1 d . U
C78 C 0.1702(5) 0.3061(4) 0.52885(16) 0.0369(15) Uani 1 1 d . U
H78A H 0.1406 0.2832 0.5081 0.044 Uiso 1 1 calc R U
C79 C 0.1228(5) 0.2931(4) 0.56027(17) 0.0439(16) Uani 1 1 d . U
H79A H 0.0623 0.2603 0.5611 0.053 Uiso 1 1 calc R U
C80 C 0.1619(5) 0.3272(4) 0.59033(17) 0.0435(16) Uani 1 1 d . U
H80A H 0.1273 0.3189 0.6118 0.052 Uiso 1 1 calc R U
C81 C 0.2505(6) 0.3728(5) 0.58935(17) 0.0488(18) Uani 1 1 d . U
H81A H 0.2787 0.3958 0.6102 0.059 Uiso 1 1 calc R U
C82 C 0.2994(5) 0.3854(4) 0.55777(16) 0.0375(15) Uani 1 1 d . U
H82A H 0.3607 0.4177 0.5573 0.045 Uiso 1 1 calc R U
C83 C 0.5173(4) 0.2420(3) 0.57767(14) 0.0256(11) Uani 1 1 d . U
C84 C 0.4806(5) 0.1757(4) 0.59007(16) 0.0328(13) Uani 1 1 d . U
H84A H 0.4568 0.1387 0.5740 0.039 Uiso 1 1 calc R U
C85 C 0.4783(5) 0.1627(4) 0.62595(16) 0.0394(15) Uani 1 1 d . U
H85A H 0.4535 0.1168 0.6341 0.047 Uiso 1 1 calc R U
C86 C 0.5112(5) 0.2152(4) 0.64953(17) 0.0431(15) Uani 1 1 d . U
H86A H 0.5088 0.2060 0.6740 0.052 Uiso 1 1 calc R U
C87 C 0.5478(6) 0.2812(4) 0.63774(17) 0.0445(16) Uani 1 1 d . U
H87A H 0.5710 0.3178 0.6541 0.053 Uiso 1 1 calc R U
C88 C 0.5512(5) 0.2949(4) 0.60184(15) 0.0326(13) Uani 1 1 d . U
H88A H 0.5768 0.3407 0.5939 0.039 Uiso 1 1 calc R U
C89 C 0.6666(4) 0.2257(3) 0.52305(14) 0.0283(12) Uani 1 1 d . U
C90 C 0.6878(6) 0.1539(4) 0.5156(2) 0.0476(17) Uani 1 1 d . U
H90A H 0.6290 0.1195 0.5151 0.057 Uiso 1 1 calc R U
C91 C 0.7962(7) 0.1302(5) 0.5087(2) 0.062(2) Uani 1 1 d . U
H91A H 0.8102 0.0806 0.5033 0.074 Uiso 1 1 calc R U
C92 C 0.8809(6) 0.1807(5) 0.51001(19) 0.0555(18) Uani 1 1 d . U
H92A H 0.9536 0.1657 0.5051 0.067 Uiso 1 1 calc R U
C93 C 0.8615(5) 0.2513(5) 0.51827(18) 0.0471(17) Uani 1 1 d . U
H93A H 0.9208 0.2854 0.5195 0.057 Uiso 1 1 calc R U
C94 C 0.7547(5) 0.2740(4) 0.52489(15) 0.0330(13) Uani 1 1 d . U
H94A H 0.7421 0.3235 0.5308 0.040 Uiso 1 1 calc R U
C95 C 0.7509(9) 0.0456(6) 0.3866(3) 0.085(3) Uani 1 1 d . U
H95A H 0.7727 0.0691 0.3658 0.102 Uiso 1 1 calc R U
C96 C 0.8254(10) -0.0016(6) 0.4057(3) 0.089(3) Uani 1 1 d . U
H96A H 0.8968 -0.0110 0.3975 0.107 Uiso 1 1 calc R U
C97 C 0.7919(8) -0.0345(6) 0.4371(3) 0.079(3) Uani 1 1 d . U
H97A H 0.8399 -0.0671 0.4499 0.095 Uiso 1 1 calc R U
C98 C 0.6872(9) -0.0184(6) 0.4491(3) 0.086(3) Uani 1 1 d . U
H98A H 0.6636 -0.0380 0.4705 0.103 Uiso 1 1 calc R U
C99 C 0.6217(9) 0.0253(5) 0.4294(3) 0.076(3) Uani 1 1 d . U
H99A H 0.5502 0.0357 0.4374 0.091 Uiso 1 1 calc R U
C100 C 0.6507(9) 0.0564(6) 0.3982(3) 0.091(3) Uani 1 1 d . U
H10B H 0.5988 0.0856 0.3851 0.109 Uiso 1 1 calc R U
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_3
P1 Tl1 P2 73.14(4) .
P1 Tl1 P3 74.07(4) .
P2 Tl1 P3 74.02(4) .
C18 P1 C9 104.4(2) .
C18 P1 C12 100.6(2) .
C9 P1 C12 107.2(2) .
C18 P1 Tl1 120.03(15) .
C9 P1 Tl1 121.23(17) .
C12 P1 Tl1 100.59(16) .
C10 P2 C24 106.1(2) .
C10 P2 C30 102.9(2) .
C24 P2 C30 101.1(2) .
C10 P2 Tl1 119.20(16) .
C24 P2 Tl1 102.66(17) .
C30 P2 Tl1 122.41(16) .
C11 P3 C36 107.1(2) .
C11 P3 C42 102.1(2) .
C36 P3 C42 101.2(2) .
C11 P3 Tl1 118.93(16) .
C36 P3 Tl1 100.46(16) .
C42 P3 Tl1 124.53(17) .
C1 B1 C9 105.1(4) .
C1 B1 C11 106.9(4) .
C9 B1 C11 112.0(4) .
C1 B1 C10 108.0(4) .
C9 B1 C10 113.3(4) .
C11 B1 C10 111.2(4) .
C2 C1 C6 114.9(4) .
C2 C1 B1 123.1(4) .
C6 C1 B1 121.9(4) .
C1 C2 C3 123.3(5) .
C1 C2 H2A 118.4 .
C3 C2 H2A 118.4 .
C4 C3 C2 118.8(5) .
C4 C3 C7 120.5(5) .
C2 C3 C7 120.6(5) .
C3 C4 C5 120.4(5) .
C3 C4 H4A 119.8 .
C5 C4 H4A 119.8 .
C6 C5 C4 118.5(5) .
C6 C5 C8 121.0(5) .
C4 C5 C8 120.4(5) .
C5 C6 C1 123.9(5) .
C5 C6 H6A 118.0 .
C1 C6 H6A 118.0 .
C3 C7 H7A 109.5 .
C3 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C3 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C5 C8 H8A 109.5 .
C5 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C5 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
B1 C9 P1 119.2(3) .
B1 C9 H9A 107.5 .
P1 C9 H9A 107.5 .
B1 C9 H9B 107.5 .
P1 C9 H9B 107.5 .
H9A C9 H9B 107.0 .
B1 C10 P2 120.4(3) .
B1 C10 H10A 107.2 .
P2 C10 H10A 107.2 .
B1 C10 H10C 107.2 .
P2 C10 H10C 107.2 .
H10A C10 H10C 106.9 .
B1 C11 P3 120.9(3) .
B1 C11 H11A 107.1 .
P3 C11 H11A 107.1 .
B1 C11 H11B 107.1 .
P3 C11 H11B 107.1 .
H11A C11 H11B 106.8 .
C13 C12 C17 118.7(5) .
C13 C12 P1 124.6(4) .
C17 C12 P1 116.8(4) .
C14 C13 C12 120.3(5) .
C14 C13 H13A 119.9 .
C12 C13 H13A 119.9 .
C15 C14 C13 120.8(5) .
C15 C14 H14A 119.6 .
C13 C14 H14A 119.6 .
C14 C15 C16 119.6(5) .
C14 C15 H15A 120.2 .
C16 C15 H15A 120.2 .
C15 C16 C17 120.0(5) .
C15 C16 H16A 120.0 .
C17 C16 H16A 120.0 .
C16 C17 C12 120.6(5) .
C16 C17 H17A 119.7 .
C12 C17 H17A 119.7 .
C23 C18 C19 117.1(5) .
C23 C18 P1 120.5(4) .
C19 C18 P1 122.2(4) .
C20 C19 C18 120.9(5) .
C20 C19 H19A 119.5 .
C18 C19 H19A 119.5 .
C21 C20 C19 121.1(5) .
C21 C20 H20A 119.4 .
C19 C20 H20A 119.4 .
C20 C21 C22 119.0(6) .
C20 C21 H21A 120.5 .
C22 C21 H21A 120.5 .
C21 C22 C23 120.0(6) .
C21 C22 H22A 120.0 .
C23 C22 H22A 120.0 .
C18 C23 C22 121.8(6) .
C18 C23 H23A 119.1 .
C22 C23 H23A 119.1 .
C25 C24 C29 117.9(5) .
C25 C24 P2 124.6(4) .
C29 C24 P2 117.5(4) .
C26 C25 C24 120.8(5) .
C26 C25 H25A 119.6 .
C24 C25 H25A 119.6 .
C27 C26 C25 120.3(6) .
C27 C26 H26A 119.8 .
C25 C26 H26A 119.8 .
C26 C27 C28 120.0(6) .
C26 C27 H27A 120.0 .
C28 C27 H27A 120.0 .
C27 C28 C29 119.8(5) .
C27 C28 H28A 120.1 .
C29 C28 H28A 120.1 .
C28 C29 C24 121.2(6) .
C28 C29 H29A 119.4 .
C24 C29 H29A 119.4 .
C35 C30 C31 118.1(5) .
C35 C30 P2 120.3(4) .
C31 C30 P2 121.4(4) .
C32 C31 C30 120.9(5) .
C32 C31 H31A 119.6 .
C30 C31 H31A 119.6 .
C31 C32 C33 120.2(5) .
C31 C32 H32A 119.9 .
C33 C32 H32A 119.9 .
C32 C33 C34 120.1(5) .
C32 C33 H33A 119.9 .
C34 C33 H33A 119.9 .
C33 C34 C35 119.6(5) .
C33 C34 H34A 120.2 .
C35 C34 H34A 120.2 .
C34 C35 C30 121.0(5) .
C34 C35 H35A 119.5 .
C30 C35 H35A 119.5 .
C41 C36 C37 117.8(5) .
C41 C36 P3 118.2(4) .
C37 C36 P3 124.0(4) .
C38 C37 C36 120.6(5) .
C38 C37 H37A 119.7 .
C36 C37 H37A 119.7 .
C37 C38 C39 120.8(5) .
C37 C38 H38A 119.6 .
C39 C38 H38A 119.6 .
C38 C39 C40 119.2(5) .
C38 C39 H39A 120.4 .
C40 C39 H39A 120.4 .
C41 C40 C39 120.0(5) .
C41 C40 H40A 120.0 .
C39 C40 H40A 120.0 .
C40 C41 C36 121.7(5) .
C40 C41 H41A 119.2 .
C36 C41 H41A 119.2 .
C43 C42 C47 117.6(5) .
C43 C42 P3 122.7(4) .
C47 C42 P3 119.3(4) .
C42 C43 C44 121.3(6) .
C42 C43 H43A 119.4 .
C44 C43 H43A 119.4 .
C45 C44 C43 120.2(7) .
C45 C44 H44A 119.9 .
C43 C44 H44A 119.9 .
C46 C45 C44 119.3(6) .
C46 C45 H45A 120.3 .
C44 C45 H45A 120.3 .
C45 C46 C47 119.9(6) .
C45 C46 H46A 120.0 .
C47 C46 H46A 120.0 .
C42 C47 C46 121.6(5) .
C42 C47 H47A 119.2 .
C46 C47 H47A 119.2 .
P4 Tl2 P5 75.58(4) .
P4 Tl2 P6 73.07(4) .
P5 Tl2 P6 74.19(4) .
P4 Tl2 Tl2 113.38(3) 3_666
P5 Tl2 Tl2 80.39(3) 3_666
P6 Tl2 Tl2 151.29(3) 3_666
C56 P4 C59 107.5(3) .
C56 P4 C65 106.7(3) .
C59 P4 C65 101.8(2) .
C56 P4 Tl2 120.26(18) .
C59 P4 Tl2 110.4(2) .
C65 P4 Tl2 108.57(18) .
C57 P5 C77 107.0(3) .
C57 P5 C71 105.8(2) .
C77 P5 C71 102.5(2) .
C57 P5 Tl2 116.07(18) .
C77 P5 Tl2 104.79(17) .
C71 P5 Tl2 119.24(16) .
C58 P6 C89 107.0(3) .
C58 P6 C83 107.3(3) .
C89 P6 C83 101.5(2) .
C58 P6 Tl2 120.46(18) .
C89 P6 Tl2 100.3(2) .
C83 P6 Tl2 117.6(2) .
C57 B2 C48 105.1(4) .
C57 B2 C56 112.7(5) .
C48 B2 C56 109.7(5) .
C57 B2 C58 112.2(5) .
C48 B2 C58 107.5(4) .
C56 B2 C58 109.5(4) .
C49 C48 C53 118.0(6) .
C49 C48 B2 123.4(6) .
C53 C48 B2 118.4(6) .
C50 C49 C48 122.3(7) .
C50 C49 H49A 118.8 .
C48 C49 H49A 118.8 .
C49 C50 C51 118.1(7) .
C49 C50 C54 119.9(8) .
C51 C50 C54 122.1(7) .
C52 C51 C50 121.3(6) .
C52 C51 H51A 119.4 .
C50 C51 H51A 119.4 .
C51 C52 C53 121.7(7) .
C51 C52 C55 119.5(6) .
C53 C52 C55 118.7(7) .
C52 C53 C48 118.7(7) .
C52 C53 H53A 120.7 .
C48 C53 H53A 120.7 .
C50 C54 H54A 109.5 .
C50 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C50 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C52 C55 H55A 109.5 .
C52 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
C52 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
B2 C56 P4 116.9(4) .
B2 C56 H56A 108.1 .
P4 C56 H56A 108.1 .
B2 C56 H56B 108.1 .
P4 C56 H56B 108.1 .
H56A C56 H56B 107.3 .
B2 C57 P5 121.4(4) .
B2 C57 H57A 107.0 .
P5 C57 H57A 107.0 .
B2 C57 H57B 107.0 .
P5 C57 H57B 107.0 .
H57A C57 H57B 106.7 .
B2 C58 P6 116.8(4) .
B2 C58 H58A 108.1 .
P6 C58 H58A 108.1 .
B2 C58 H58B 108.1 .
P6 C58 H58B 108.1 .
H58A C58 H58B 107.3 .
C60 C59 C64 119.4(6) .
C60 C59 P4 122.4(6) .
C64 C59 P4 118.0(5) .
C59 C60 C61 118.3(9) .
C59 C60 H60A 120.9 .
C61 C60 H60A 120.9 .
C62 C61 C60 120.8(10) .
C62 C61 H61A 119.6 .
C60 C61 H61A 119.6 .
C63 C62 C61 121.5(8) .
C63 C62 H62A 119.3 .
C61 C62 H62A 119.3 .
C62 C63 C64 118.7(10) .
C62 C63 H63A 120.6 .
C64 C63 H63A 120.6 .
C59 C64 C63 121.2(9) .
C59 C64 H64A 119.4 .
C63 C64 H64A 119.4 .
C66 C65 C70 117.9(5) .
C66 C65 P4 124.4(5) .
C70 C65 P4 117.7(4) .
C65 C66 C67 121.2(6) .
C65 C66 H66A 119.4 .
C67 C66 H66A 119.4 .
C68 C67 C66 119.9(6) .
C68 C67 H67A 120.0 .
C66 C67 H67A 120.0 .
C69 C68 C67 119.5(6) .
C69 C68 H68A 120.2 .
C67 C68 H68A 120.2 .
C68 C69 C70 120.1(6) .
C68 C69 H69A 119.9 .
C70 C69 H69A 119.9 .
C65 C70 C69 121.3(6) .
C65 C70 H70A 119.3 .
C69 C70 H70A 119.3 .
C76 C71 C72 118.3(5) .
C76 C71 P5 122.9(4) .
C72 C71 P5 118.6(4) .
C73 C72 C71 121.4(5) .
C73 C72 H72A 119.3 .
C71 C72 H72A 119.3 .
C72 C73 C74 119.5(5) .
C72 C73 H73A 120.2 .
C74 C73 H73A 120.2 .
C75 C74 C73 119.6(5) .
C75 C74 H74A 120.2 .
C73 C74 H74A 120.2 .
C74 C75 C76 120.3(6) .
C74 C75 H75A 119.9 .
C76 C75 H75A 119.9 .
C71 C76 C75 121.0(5) .
C71 C76 H76A 119.5 .
C75 C76 H76A 119.5 .
C82 C77 C78 117.2(5) .
C82 C77 P5 118.8(4) .
C78 C77 P5 124.0(4) .
C79 C78 C77 120.9(6) .
C79 C78 H78A 119.6 .
C77 C78 H78A 119.6 .
C80 C79 C78 120.7(6) .
C80 C79 H79A 119.7 .
C78 C79 H79A 119.7 .
C81 C80 C79 119.8(6) .
C81 C80 H80A 120.1 .
C79 C80 H80A 120.1 .
C80 C81 C82 119.7(7) .
C80 C81 H81A 120.1 .
C82 C81 H81A 120.1 .
C77 C82 C81 121.7(6) .
C77 C82 H82A 119.1 .
C81 C82 H82A 119.1 .
C84 C83 C88 118.4(5) .
C84 C83 P6 122.6(5) .
C88 C83 P6 119.0(5) .
C83 C84 C85 120.5(6) .
C83 C84 H84A 119.7 .
C85 C84 H84A 119.7 .
C86 C85 C84 120.7(7) .
C86 C85 H85A 119.6 .
C84 C85 H85A 119.6 .
C85 C86 C87 119.6(6) .
C85 C86 H86A 120.2 .
C87 C86 H86A 120.2 .
C86 C87 C88 120.4(7) .
C86 C87 H87A 119.8 .
C88 C87 H87A 119.8 .
C83 C88 C87 120.5(6) .
C83 C88 H88A 119.8 .
C87 C88 H88A 119.8 .
C90 C89 C94 118.1(6) .
C90 C89 P6 123.5(5) .
C94 C89 P6 118.4(5) .
C89 C90 C91 121.0(7) .
C89 C90 H90A 119.5 .
C91 C90 H90A 119.5 .
C92 C91 C90 118.7(8) .
C92 C91 H91A 120.6 .
C90 C91 H91A 120.6 .
C93 C92 C91 120.8(7) .
C93 C92 H92A 119.6 .
C91 C92 H92A 119.6 .
C92 C93 C94 119.9(7) .
C92 C93 H93A 120.0 .
C94 C93 H93A 120.0 .
C89 C94 C93 121.4(7) .
C89 C94 H94A 119.3 .
C93 C94 H94A 119.3 .
C100 C95 C96 119.0(11) .
C100 C95 H95A 120.5 .
C96 C95 H95A 120.5 .
C97 C96 C95 119.5(11) .
C97 C96 H96A 120.3 .
C95 C96 H96A 120.3 .
C98 C97 C96 119.1(11) .
C98 C97 H97A 120.5 .
C96 C97 H97A 120.5 .
C99 C98 C97 117.9(12) .
C99 C98 H98A 121.1 .
C97 C98 H98A 121.1 .
C98 C99 C100 124.3(11) .
C98 C99 H99A 117.8 .
C100 C99 H99A 117.8 .
C95 C100 C99 120.1(12) .
C95 C100 H10B 119.9 .
C99 C100 H10B 119.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 P1 2.9668(13) .
Tl1 P2 2.9777(13) .
Tl1 P3 2.9918(13) .
P1 C18 1.828(5) .
P1 C9 1.828(5) .
P1 C12 1.833(5) .
P2 C10 1.828(5) .
P2 C24 1.831(5) .
P2 C30 1.835(5) .
P3 C11 1.827(5) .
P3 C36 1.829(5) .
P3 C42 1.837(5) .
B1 C1 1.646(7) .
B1 C9 1.658(7) .
B1 C11 1.660(7) .
B1 C10 1.670(7) .
C1 C2 1.396(7) .
C1 C6 1.405(7) .
C2 C3 1.409(7) .
C2 H2A 0.9500 .
C3 C4 1.385(8) .
C3 C7 1.507(7) .
C4 C5 1.396(8) .
C4 H4A 0.9500 .
C5 C6 1.392(7) .
C5 C8 1.504(8) .
C6 H6A 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10C 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.393(7) .
C12 C17 1.399(7) .
C13 C14 1.388(7) .
C13 H13A 0.9500 .
C14 C15 1.382(8) .
C14 H14A 0.9500 .
C15 C16 1.383(8) .
C15 H15A 0.9500 .
C16 C17 1.392(7) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C23 1.376(7) .
C18 C19 1.405(7) .
C19 C20 1.375(8) .
C19 H19A 0.9500 .
C20 C21 1.370(8) .
C20 H20A 0.9500 .
C21 C22 1.378(9) .
C21 H21A 0.9500 .
C22 C23 1.389(9) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 C25 1.391(7) .
C24 C29 1.393(7) .
C25 C26 1.390(8) .
C25 H25A 0.9500 .
C26 C27 1.374(8) .
C26 H26A 0.9500 .
C27 C28 1.376(9) .
C27 H27A 0.9500 .
C28 C29 1.391(8) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 C35 1.392(7) .
C30 C31 1.394(7) .
C31 C32 1.378(8) .
C31 H31A 0.9500 .
C32 C33 1.378(8) .
C32 H32A 0.9500 .
C33 C34 1.379(8) .
C33 H33A 0.9500 .
C34 C35 1.389(8) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 C41 1.399(7) .
C36 C37 1.401(7) .
C37 C38 1.381(7) .
C37 H37A 0.9500 .
C38 C39 1.389(8) .
C38 H38A 0.9500 .
C39 C40 1.393(8) .
C39 H39A 0.9500 .
C40 C41 1.374(8) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C42 C43 1.364(8) .
C42 C47 1.371(7) .
C43 C44 1.392(9) .
C43 H43A 0.9500 .
C44 C45 1.363(9) .
C44 H44A 0.9500 .
C45 C46 1.362(9) .
C45 H45A 0.9500 .
C46 C47 1.389(7) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
Tl2 P4 2.8995(14) .
Tl2 P5 2.9120(13) .
Tl2 P6 2.9153(15) .
Tl2 Tl2 3.5340(6) 3_666
P4 C56 1.812(6) .
P4 C59 1.832(6) .
P4 C65 1.833(5) .
P5 C57 1.820(5) .
P5 C77 1.826(5) .
P5 C71 1.840(5) .
P6 C58 1.822(6) .
P6 C89 1.829(6) .
P6 C83 1.839(5) .
B2 C57 1.655(8) .
B2 C48 1.655(9) .
B2 C56 1.663(9) .
B2 C58 1.681(8) .
C48 C49 1.438(9) .
C48 C53 1.442(10) .
C49 C50 1.414(9) .
C49 H49A 0.9500 .
C50 C51 1.424(11) .
C50 C54 1.530(11) .
C51 C52 1.378(10) .
C51 H51A 0.9500 .
C52 C53 1.436(9) .
C52 C55 1.493(11) .
C53 H53A 0.9500 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.389(10) .
C59 C64 1.390(10) .
C60 C61 1.413(10) .
C60 H60A 0.9500 .
C61 C62 1.362(15) .
C61 H61A 0.9500 .
C62 C63 1.358(15) .
C62 H62A 0.9500 .
C63 C64 1.397(9) .
C63 H63A 0.9500 .
C64 H64A 0.9500 .
C65 C66 1.379(8) .
C65 C70 1.385(8) .
C66 C67 1.391(8) .
C66 H66A 0.9500 .
C67 C68 1.381(10) .
C67 H67A 0.9500 .
C68 C69 1.371(9) .
C68 H68A 0.9500 .
C69 C70 1.386(9) .
C69 H69A 0.9500 .
C70 H70A 0.9500 .
C71 C76 1.388(8) .
C71 C72 1.393(7) .
C72 C73 1.389(8) .
C72 H72A 0.9500 .
C73 C74 1.395(8) .
C73 H73A 0.9500 .
C74 C75 1.384(8) .
C74 H74A 0.9500 .
C75 C76 1.390(8) .
C75 H75A 0.9500 .
C76 H76A 0.9500 .
C77 C82 1.383(8) .
C77 C78 1.392(8) .
C78 C79 1.376(8) .
C78 H78A 0.9500 .
C79 C80 1.371(10) .
C79 H79A 0.9500 .
C80 C81 1.361(10) .
C80 H80A 0.9500 .
C81 C82 1.389(8) .
C81 H81A 0.9500 .
C82 H82A 0.9500 .
C83 C84 1.386(8) .
C83 C88 1.387(8) .
C84 C85 1.393(8) .
C84 H84A 0.9500 .
C85 C86 1.364(10) .
C85 H85A 0.9500 .
C86 C87 1.373(10) .
C86 H86A 0.9500 .
C87 C88 1.397(9) .
C87 H87A 0.9500 .
C88 H88A 0.9500 .
C89 C90 1.373(9) .
C89 C94 1.385(9) .
C90 C91 1.419(10) .
C90 H90A 0.9500 .
C91 C92 1.379(12) .
C91 H91A 0.9500 .
C92 C93 1.356(12) .
C92 H92A 0.9500 .
C93 C94 1.392(8) .
C93 H93A 0.9500 .
C94 H94A 0.9500 .
C95 C100 1.326(13) .
C95 C96 1.426(15) .
C95 H95A 0.9500 .
C96 C97 1.420(15) .
C96 H96A 0.9500 .
C97 C98 1.398(14) .
C97 H97A 0.9500 .
C98 C99 1.333(14) .
C98 H98A 0.9500 .
C99 C100 1.382(14) .
C99 H99A 0.9500 .
C100 H10B 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C9 B1 C1 C2 -84.7(6)
C11 B1 C1 C2 156.2(5)
C10 B1 C1 C2 36.5(6)
C9 B1 C1 C6 91.5(6)
C11 B1 C1 C6 -27.6(6)
C10 B1 C1 C6 -147.3(5)
C6 C1 C2 C3 3.2(7)
B1 C1 C2 C3 179.6(5)
C1 C2 C3 C4 -1.8(8)
C1 C2 C3 C7 178.5(5)
C2 C3 C4 C5 -0.4(9)
C7 C3 C4 C5 179.3(6)
C3 C4 C5 C6 0.9(10)
C3 C4 C5 C8 -177.7(6)
C4 C5 C6 C1 0.7(10)
C8 C5 C6 C1 179.2(6)
C2 C1 C6 C5 -2.6(8)
B1 C1 C6 C5 -179.1(5)
C1 B1 C9 P1 -168.1(3)
C11 B1 C9 P1 -52.5(5)
C10 B1 C9 P1 74.2(5)
C18 P1 C9 B1 -158.5(4)
C12 P1 C9 B1 95.3(4)
Tl1 P1 C9 B1 -19.0(4)
C1 B1 C10 P2 -164.6(3)
C9 B1 C10 P2 -48.7(5)
C11 B1 C10 P2 78.4(5)
C24 P2 C10 B1 91.0(4)
C30 P2 C10 B1 -163.3(4)
Tl1 P2 C10 B1 -24.1(4)
C1 B1 C11 P3 -167.2(3)
C9 B1 C11 P3 78.2(5)
C10 B1 C11 P3 -49.6(5)
C36 P3 C11 B1 90.3(4)
C42 P3 C11 B1 -163.8(4)
Tl1 P3 C11 B1 -22.5(4)
C18 P1 C12 C13 -105.6(5)
C9 P1 C12 C13 3.2(5)
Tl1 P1 C12 C13 130.8(4)
C18 P1 C12 C17 74.4(4)
C9 P1 C12 C17 -176.8(4)
Tl1 P1 C12 C17 -49.2(4)
C17 C12 C13 C14 0.3(8)
P1 C12 C13 C14 -179.7(5)
C12 C13 C14 C15 0.3(9)
C13 C14 C15 C16 -0.5(10)
C14 C15 C16 C17 0.1(9)
C15 C16 C17 C12 0.4(9)
C13 C12 C17 C16 -0.6(8)
P1 C12 C17 C16 179.3(4)
C9 P1 C18 C23 110.2(5)
C12 P1 C18 C23 -138.8(5)
Tl1 P1 C18 C23 -30.0(5)
C9 P1 C18 C19 -64.2(5)
C12 P1 C18 C19 46.8(5)
Tl1 P1 C18 C19 155.7(4)
C23 C18 C19 C20 2.1(8)
P1 C18 C19 C20 176.7(4)
C18 C19 C20 C21 -1.7(9)
C19 C20 C21 C22 -0.1(10)
C20 C21 C22 C23 1.4(12)
C19 C18 C23 C22 -0.8(10)
P1 C18 C23 C22 -175.5(6)
C21 C22 C23 C18 -0.9(12)
C10 P2 C24 C25 -1.9(5)
C30 P2 C24 C25 -109.0(5)
Tl1 P2 C24 C25 123.9(5)
C10 P2 C24 C29 179.6(4)
C30 P2 C24 C29 72.6(5)
Tl1 P2 C24 C29 -54.5(4)
C29 C24 C25 C26 2.2(8)
P2 C24 C25 C26 -176.2(5)
C24 C25 C26 C27 -0.6(9)
C25 C26 C27 C28 -1.4(10)
C26 C27 C28 C29 1.6(10)
C27 C28 C29 C24 0.1(10)
C25 C24 C29 C28 -2.0(8)
P2 C24 C29 C28 176.6(5)
C10 P2 C30 C35 115.4(4)
C24 P2 C30 C35 -135.0(4)
Tl1 P2 C30 C35 -22.1(5)
C10 P2 C30 C31 -60.2(5)
C24 P2 C30 C31 49.3(5)
Tl1 P2 C30 C31 162.2(4)
C35 C30 C31 C32 0.1(8)
P2 C30 C31 C32 175.9(4)
C30 C31 C32 C33 -0.3(9)
C31 C32 C33 C34 -0.3(9)
C32 C33 C34 C35 1.1(8)
C33 C34 C35 C30 -1.3(8)
C31 C30 C35 C34 0.7(8)
P2 C30 C35 C34 -175.1(4)
C11 P3 C36 C41 -178.8(4)
C42 P3 C36 C41 74.7(4)
Tl1 P3 C36 C41 -54.0(4)
C11 P3 C36 C37 -2.0(5)
C42 P3 C36 C37 -108.5(4)
Tl1 P3 C36 C37 122.9(4)
C41 C36 C37 C38 2.1(7)
P3 C36 C37 C38 -174.7(4)
C36 C37 C38 C39 -2.2(8)
C37 C38 C39 C40 0.3(8)
C38 C39 C40 C41 1.7(8)
C39 C40 C41 C36 -1.8(8)
C37 C36 C41 C40 -0.1(8)
P3 C36 C41 C40 176.9(4)
C11 P3 C42 C43 -80.9(7)
C36 P3 C42 C43 29.5(7)
Tl1 P3 C42 C43 140.7(6)
C11 P3 C42 C47 91.8(5)
C36 P3 C42 C47 -157.8(4)
Tl1 P3 C42 C47 -46.6(5)
C47 C42 C43 C44 2.4(13)
P3 C42 C43 C44 175.3(7)
C42 C43 C44 C45 -1.4(16)
C43 C44 C45 C46 -0.9(14)
C44 C45 C46 C47 2.0(11)
C43 C42 C47 C46 -1.3(10)
P3 C42 C47 C46 -174.4(5)
C45 C46 C47 C42 -0.9(10)
C57 B2 C48 C49 109.1(6)
C56 B2 C48 C49 -12.3(7)
C58 B2 C48 C49 -131.2(6)
C57 B2 C48 C53 -65.8(6)
C56 B2 C48 C53 172.8(5)
C58 B2 C48 C53 53.9(7)
C53 C48 C49 C50 -0.9(10)
B2 C48 C49 C50 -175.8(6)
C48 C49 C50 C51 -0.6(10)
C48 C49 C50 C54 178.6(7)
C49 C50 C51 C52 2.1(10)
C54 C50 C51 C52 -177.1(7)
C50 C51 C52 C53 -2.1(10)
C50 C51 C52 C55 175.0(7)
C51 C52 C53 C48 0.5(9)
C55 C52 C53 C48 -176.6(6)
C49 C48 C53 C52 1.0(9)
B2 C48 C53 C52 176.2(5)
C57 B2 C56 P4 41.2(6)
C48 B2 C56 P4 157.9(4)
C58 B2 C56 P4 -84.4(5)
C59 P4 C56 B2 159.3(4)
C65 P4 C56 B2 -92.1(4)
Tl2 P4 C56 B2 31.9(5)
C48 B2 C57 P5 158.3(4)
C56 B2 C57 P5 -82.3(5)
C58 B2 C57 P5 41.8(6)
C77 P5 C57 B2 -83.0(5)
C71 P5 C57 B2 168.3(4)
Tl2 P5 C57 B2 33.5(5)
C57 B2 C58 P6 -77.5(5)
C48 B2 C58 P6 167.4(4)
C56 B2 C58 P6 48.4(6)
C89 P6 C58 B2 -85.4(5)
C83 P6 C58 B2 166.3(4)
Tl2 P6 C58 B2 28.0(5)
C56 P4 C59 C60 7.2(6)
C65 P4 C59 C60 -104.7(5)
Tl2 P4 C59 C60 140.1(5)
C56 P4 C59 C64 -168.9(4)
C65 P4 C59 C64 79.2(5)
Tl2 P4 C59 C64 -35.9(5)
C64 C59 C60 C61 2.0(9)
P4 C59 C60 C61 -174.0(5)
C59 C60 C61 C62 -0.3(11)
C60 C61 C62 C63 -2.6(12)
C61 C62 C63 C64 3.6(12)
C60 C59 C64 C63 -1.0(9)
P4 C59 C64 C63 175.2(5)
C62 C63 C64 C59 -1.8(10)
C56 P4 C65 C66 -12.2(6)
C59 P4 C65 C66 100.3(5)
Tl2 P4 C65 C66 -143.2(4)
C56 P4 C65 C70 168.2(4)
C59 P4 C65 C70 -79.2(5)
Tl2 P4 C65 C70 37.2(5)
C70 C65 C66 C67 -0.2(9)
P4 C65 C66 C67 -179.8(5)
C65 C66 C67 C68 0.9(10)
C66 C67 C68 C69 -0.5(10)
C67 C68 C69 C70 -0.6(10)
C66 C65 C70 C69 -0.9(9)
P4 C65 C70 C69 178.7(5)
C68 C69 C70 C65 1.3(9)
C57 P5 C71 C76 132.2(5)
C77 P5 C71 C76 20.2(5)
Tl2 P5 C71 C76 -94.9(5)
C57 P5 C71 C72 -53.2(5)
C77 P5 C71 C72 -165.2(4)
Tl2 P5 C71 C72 79.8(4)
C76 C71 C72 C73 -0.4(8)
P5 C71 C72 C73 -175.3(4)
C71 C72 C73 C74 0.7(9)
C72 C73 C74 C75 -0.8(9)
C73 C74 C75 C76 0.5(10)
C72 C71 C76 C75 0.1(9)
P5 C71 C76 C75 174.7(5)
C74 C75 C76 C71 -0.2(10)
C57 P5 C77 C82 150.0(5)
C71 P5 C77 C82 -99.0(5)
Tl2 P5 C77 C82 26.2(5)
C57 P5 C77 C78 -31.0(6)
C71 P5 C77 C78 80.0(5)
Tl2 P5 C77 C78 -154.8(5)
C82 C77 C78 C79 -1.5(10)
P5 C77 C78 C79 179.5(5)
C77 C78 C79 C80 2.0(11)
C78 C79 C80 C81 -1.7(11)
C79 C80 C81 C82 1.0(12)
C78 C77 C82 C81 0.8(10)
P5 C77 C82 C81 179.9(6)
C80 C81 C82 C77 -0.6(12)
C58 P6 C83 C84 25.7(5)
C89 P6 C83 C84 -86.4(5)
Tl2 P6 C83 C84 165.4(4)
C58 P6 C83 C88 -157.1(5)
C89 P6 C83 C88 90.8(5)
Tl2 P6 C83 C88 -17.4(5)
C88 C83 C84 C85 -0.2(9)
P6 C83 C84 C85 177.1(5)
C83 C84 C85 C86 0.6(10)
C84 C85 C86 C87 -0.5(10)
C85 C86 C87 C88 0.2(10)
C84 C83 C88 C87 -0.1(9)
P6 C83 C88 C87 -177.5(5)
C86 C87 C88 C83 0.2(10)
C58 P6 C89 C90 -27.0(6)
C83 P6 C89 C90 85.4(6)
Tl2 P6 C89 C90 -153.4(5)
C58 P6 C89 C94 153.1(4)
C83 P6 C89 C94 -94.5(5)
Tl2 P6 C89 C94 26.7(5)
C94 C89 C90 C91 -2.4(10)
P6 C89 C90 C91 177.7(6)
C89 C90 C91 C92 0.9(12)
C90 C91 C92 C93 1.0(12)
C91 C92 C93 C94 -1.3(11)
C90 C89 C94 C93 2.2(9)
P6 C89 C94 C93 -178.0(5)
C92 C93 C94 C89 -0.4(9)
C100 C95 C96 C97 -1.6(17)
C95 C96 C97 C98 -1.5(16)
C96 C97 C98 C99 2.6(15)
C97 C98 C99 C100 -0.8(17)
C96 C95 C100 C99 3.5(18)
C98 C99 C100 C95 -2.4(18)
