#------------------------------------------------------------------------------
#$Date: 2015-10-06 15:47:53 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/40/4344052.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_4344052
loop_
_publ_author_name
'Tüchler, Michael'
'Belaj, Ferdinand'
'Raber, Georg'
'Neshchadin, Dmytro'
'Mösch-Zanetti, Nadia C'
_publ_section_title
;
 Photoinduced Reactivity of the Soft
 Hydrotris(6-tert-butyl-3-thiopyridazinyl)borate Scorpionate Ligand in
 Sodium, Potassium, and Thallium Salts.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8168
_journal_page_last               8170
_journal_paper_doi               10.1021/acs.inorgchem.5b01417
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C24 H34 B N6 S3 Tl, C H4 O'
_chemical_formula_sum            'C25 H38 B N6 O S3 Tl'
_chemical_formula_weight         749.97
_chemical_name_common
; catena-{[mu2-hydrido-2,2',2''-boranetriyltris(6-tert-butylpyrida-
zine-3(2H)-thione)]-thallium(I)} methanol solvate (1:1)
;
_chemical_name_systematic
; catena-{[mu2-hydrido-2,2',2''-boranetriyltris(6-tert-butylpyrida-
zine-3(2H)-thione)]-thallium(I)} methanol solvate (1:1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_cell_angle_alpha                87.2566(17)
_cell_angle_beta                 78.5725(15)
_cell_angle_gamma                84.3548(16)
_cell_formula_units_Z            16
_cell_length_a                   20.6029(7)
_cell_length_b                   22.8353(8)
_cell_length_c                   27.8886(10)
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.27
_cell_volume                     12793.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0344
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            93477
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    5.273
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       needle
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.737
_refine_diff_density_min         -4.365
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2646
_refine_ls_number_reflns         46041
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0565P)²+4.0844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35497
_reflns_number_total             46041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01417_si_002.cif
_cod_data_source_block           GN357B
_cod_depositor_comments          'Adding full bibliography for 4344052.cif.'
_cod_database_code               4344052
_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   0.330
_shelx_estimated_absorpt_t_max   0.419
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl -0.03641(2) 0.95296(2) 0.79661(2) 0.02244(6) Uani 1 1 d . . . . .
Tl2 Tl 0.13753(2) 0.82525(2) 0.76066(2) 0.02711(7) Uani 1 1 d . . . . .
Tl3 Tl -0.03586(2) 0.71886(2) 0.77310(2) 0.03019(7) Uani 1 1 d . . . . .
Tl4 Tl -0.18336(2) 0.83162(2) 0.75949(4) 0.02478(16) Uani 0.878(4) 1 d . . P A
1
Tl41 Tl -0.17694(19) 0.83443(15) 0.7764(2) 0.02478(16) Uani 0.122(4) 1 d . . P
A 2
B1 B 0.1250(4) 0.9886(3) 0.8263(3) 0.0200(15) Uani 1 1 d D . . . .
H1 H 0.097(3) 0.9507(18) 0.828(2) 0.014(6) Uiso 1 1 d D U . . .
S11 S -0.01323(8) 1.02236(7) 0.89572(6) 0.0249(3) Uani 1 1 d . . . . .
N111 N 0.1811(3) 1.0119(2) 0.89152(19) 0.0228(12) Uani 1 1 d . . . . .
N112 N 0.1209(3) 1.0089(2) 0.87988(18) 0.0202(11) Uani 1 1 d . . . . .
C113 C 0.0617(3) 1.0221(3) 0.9114(2) 0.0235(14) Uani 1 1 d . . . . .
C114 C 0.0680(3) 1.0368(3) 0.9591(2) 0.0304(16) Uani 1 1 d . . . . .
H174 H 0.0287 1.0450 0.9829 0.035(8) Uiso 1 1 calc R U . . .
C115 C 0.1266(4) 1.0397(3) 0.9719(2) 0.0331(17) Uani 1 1 d . . . . .
H175 H 0.1294 1.0500 1.0040 0.035(8) Uiso 1 1 calc R U . . .
C116 C 0.1852(3) 1.0266(3) 0.9355(2) 0.0271(15) Uani 1 1 d . . . . .
C110 C 0.2569(4) 1.0304(3) 0.9440(2) 0.0376(18) Uani 1 1 d D . . . .
C117 C 0.2895(11) 1.0713(11) 0.9057(8) 0.064(3) Uani 0.508(13) 1 d . . P B 1
H111 H 0.2643 1.1101 0.9085 0.063(13) Uiso 0.508(13) 1 calc R U P B 1
H112 H 0.3350 1.0748 0.9101 0.063(13) Uiso 0.508(13) 1 calc R U P B 1
H113 H 0.2907 1.0559 0.8733 0.063(13) Uiso 0.508(13) 1 calc R U P B 1
C118 C 0.2912(10) 0.9684(5) 0.9436(9) 0.064(3) Uani 0.508(13) 1 d D . P B 1
H114 H 0.2667 0.9444 0.9699 0.063(13) Uiso 0.508(13) 1 calc R U P B 1
H115 H 0.2925 0.9509 0.9120 0.063(13) Uiso 0.508(13) 1 calc R U P B 1
H116 H 0.3368 0.9698 0.9488 0.063(13) Uiso 0.508(13) 1 calc R U P B 1
C119 C 0.2558(10) 1.0591(11) 0.9925(5) 0.064(3) Uani 0.508(13) 1 d D . P B 1
H117 H 0.2347 1.0342 1.0196 0.063(13) Uiso 0.508(13) 1 calc R U P B 1
H118 H 0.3015 1.0637 0.9959 0.063(13) Uiso 0.508(13) 1 calc R U P B 1
H119 H 0.2306 1.0978 0.9932 0.063(13) Uiso 0.508(13) 1 calc R U P B 1
C147 C 0.2624(10) 1.0182(12) 0.9960(7) 0.064(3) Uani 0.492(13) 1 d . . P B 2
H141 H 0.2485 0.9790 1.0062 0.063(13) Uiso 0.492(13) 1 calc R U P B 2
H142 H 0.3086 1.0199 0.9994 0.063(13) Uiso 0.492(13) 1 calc R U P B 2
H143 H 0.2337 1.0478 1.0167 0.063(13) Uiso 0.492(13) 1 calc R U P B 2
C148 C 0.2771(11) 1.0904(6) 0.9237(8) 0.064(3) Uani 0.492(13) 1 d D . P B 2
H144 H 0.2721 1.0950 0.8895 0.063(13) Uiso 0.492(13) 1 calc R U P B 2
H145 H 0.2488 1.1214 0.9429 0.063(13) Uiso 0.492(13) 1 calc R U P B 2
H146 H 0.3237 1.0935 0.9257 0.063(13) Uiso 0.492(13) 1 calc R U P B 2
C149 C 0.3046(8) 0.9843(9) 0.9140(8) 0.064(3) Uani 0.492(13) 1 d D . P B 2
H147 H 0.3026 0.9906 0.8793 0.063(13) Uiso 0.492(13) 1 calc R U P B 2
H148 H 0.3500 0.9879 0.9186 0.063(13) Uiso 0.492(13) 1 calc R U P B 2
H149 H 0.2918 0.9449 0.9248 0.063(13) Uiso 0.492(13) 1 calc R U P B 2
S12 S 0.10853(8) 0.96940(7) 0.71908(6) 0.0249(4) Uani 1 1 d . . . . .
N121 N 0.0926(3) 1.0938(2) 0.8164(2) 0.0223(12) Uani 1 1 d . . . . .
N122 N 0.1015(2) 1.0413(2) 0.79411(17) 0.0167(11) Uani 1 1 d . . . . .
C123 C 0.0928(3) 1.0355(3) 0.7480(2) 0.0210(14) Uani 1 1 d . . . . .
C124 C 0.0686(3) 1.0868(3) 0.7243(2) 0.0285(15) Uani 1 1 d . . . . .
H184 H 0.0596 1.0840 0.6924 0.035(8) Uiso 1 1 calc R U . . .
C125 C 0.0581(4) 1.1384(3) 0.7452(2) 0.0307(16) Uani 1 1 d . . . . .
H185 H 0.0422 1.1726 0.7288 0.035(8) Uiso 1 1 calc R U . . .
C126 C 0.0716(3) 1.1409(3) 0.7933(2) 0.0231(14) Uani 1 1 d . . . . .
C120 C 0.0597(4) 1.1991(3) 0.8203(3) 0.0320(16) Uani 1 1 d . . . . .
C127 C 0.0785(4) 1.1896(3) 0.8709(3) 0.0362(18) Uani 1 1 d . . . . .
H121 H 0.1259 1.1764 0.8670 0.064(9) Uiso 1 1 calc R U . . .
H122 H 0.0692 1.2267 0.8883 0.064(9) Uiso 1 1 calc R U . . .
H123 H 0.0523 1.1596 0.8896 0.064(9) Uiso 1 1 calc R U . . .
C128 C 0.1012(5) 1.2446(4) 0.7903(3) 0.050(2) Uani 1 1 d . . . . .
H124 H 0.1485 1.2309 0.7865 0.064(9) Uiso 1 1 calc R U . . .
H125 H 0.0893 1.2499 0.7579 0.064(9) Uiso 1 1 calc R U . . .
H126 H 0.0925 1.2821 0.8070 0.064(9) Uiso 1 1 calc R U . . .
C129 C -0.0133(4) 1.2194(4) 0.8264(3) 0.044(2) Uani 1 1 d . . . . .
H127 H -0.0394 1.1898 0.8458 0.064(9) Uiso 1 1 calc R U . . .
H128 H -0.0224 1.2568 0.8433 0.064(9) Uiso 1 1 calc R U . . .
H129 H -0.0255 1.2247 0.7942 0.064(9) Uiso 1 1 calc R U . . .
S13 S 0.19710(8) 0.86266(8) 0.84189(6) 0.0263(4) Uani 1 1 d . . . . .
N131 N 0.2303(3) 1.0199(2) 0.78121(18) 0.0214(12) Uani 1 1 d . . . . .
N132 N 0.2002(2) 0.9726(2) 0.80418(18) 0.0188(11) Uani 1 1 d . . . . .
C133 C 0.2344(3) 0.9201(3) 0.8093(2) 0.0198(13) Uani 1 1 d . . . . .
C134 C 0.3035(3) 0.9127(3) 0.7872(3) 0.0303(16) Uani 1 1 d . . . . .
H194 H 0.3285 0.8756 0.7882 0.035(8) Uiso 1 1 calc R U . . .
C135 C 0.3321(3) 0.9607(3) 0.7648(3) 0.0299(16) Uani 1 1 d . . . . .
H195 H 0.3781 0.9573 0.7505 0.035(8) Uiso 1 1 calc R U . . .
C136 C 0.2945(3) 1.0151(3) 0.7626(2) 0.0243(14) Uani 1 1 d . . . . .
C130 C 0.3239(4) 1.0697(3) 0.7378(3) 0.0309(16) Uani 1 1 d . . . . .
C137 C 0.3487(4) 1.0587(4) 0.6841(3) 0.051(2) Uani 1 1 d . . . . .
H131 H 0.3678 1.0939 0.6679 0.067(10) Uiso 1 1 calc R U . . .
H132 H 0.3829 1.0253 0.6803 0.067(10) Uiso 1 1 calc R U . . .
H133 H 0.3117 1.0498 0.6693 0.067(10) Uiso 1 1 calc R U . . .
C138 C 0.3822(4) 1.0821(4) 0.7619(3) 0.042(2) Uani 1 1 d . . . . .
H134 H 0.3657 1.0891 0.7967 0.067(10) Uiso 1 1 calc R U . . .
H135 H 0.4156 1.0480 0.7582 0.067(10) Uiso 1 1 calc R U . . .
H136 H 0.4024 1.1169 0.7460 0.067(10) Uiso 1 1 calc R U . . .
C139 C 0.2721(4) 1.1229(4) 0.7436(3) 0.046(2) Uani 1 1 d . . . . .
H137 H 0.2559 1.1302 0.7785 0.067(10) Uiso 1 1 calc R U . . .
H138 H 0.2925 1.1576 0.7276 0.067(10) Uiso 1 1 calc R U . . .
H139 H 0.2349 1.1152 0.7285 0.067(10) Uiso 1 1 calc R U . . .
B2 B 0.0612(3) 0.7099(3) 0.8644(3) 0.0177(14) Uani 1 1 d D . . . .
H2 H 0.066(3) 0.716(3) 0.8251(10) 0.014(6) Uiso 1 1 d D U . . .
S21 S 0.1916(3) 0.6977(3) 0.7843(2) 0.0206(11) Uani 0.5373(9) 1 d . . P C 1
S211 S 0.2072(4) 0.7051(4) 0.7970(3) 0.0277(15) Uani 0.4627(9) 1 d . . P C 2
N211 N 0.1043(3) 0.6281(2) 0.91230(18) 0.0209(11) Uani 1 1 d . . . . .
N212 N 0.1191(2) 0.6628(2) 0.87133(18) 0.0182(11) Uani 1 1 d . . . . .
C213 C 0.1769(3) 0.6541(3) 0.8379(3) 0.0304(16) Uani 1 1 d . . . . .
C214 C 0.2177(3) 0.6009(3) 0.8441(3) 0.0353(18) Uani 1 1 d . . . . .
H274 H 0.2562 0.5905 0.8201 0.036(8) Uiso 1 1 calc R U . . .
C215 C 0.2018(3) 0.5658(3) 0.8836(2) 0.0269(15) Uani 1 1 d . . . . .
H275 H 0.2291 0.5308 0.8881 0.036(8) Uiso 1 1 calc R U . . .
C216 C 0.1428(3) 0.5817(3) 0.9189(2) 0.0224(14) Uani 1 1 d . . . . .
C210 C 0.1219(3) 0.5435(3) 0.9642(2) 0.0278(15) Uani 1 1 d . . . . .
C217 C 0.0603(4) 0.5724(4) 0.9972(3) 0.0390(19) Uani 1 1 d . . . . .
H211 H 0.0476 0.5470 1.0262 0.047(8) Uiso 1 1 calc R U . . .
H212 H 0.0699 0.6106 1.0073 0.047(8) Uiso 1 1 calc R U . . .
H213 H 0.0236 0.5781 0.9792 0.047(8) Uiso 1 1 calc R U . . .
C218 C 0.1777(4) 0.5349(5) 0.9926(3) 0.052(2) Uani 1 1 d . . . . .
H214 H 0.1642 0.5102 1.0220 0.047(8) Uiso 1 1 calc R U . . .
H215 H 0.2175 0.5156 0.9721 0.047(8) Uiso 1 1 calc R U . . .
H216 H 0.1877 0.5732 1.0023 0.047(8) Uiso 1 1 calc R U . . .
C219 C 0.1069(5) 0.4837(4) 0.9477(3) 0.051(2) Uani 1 1 d . . . . .
H217 H 0.0932 0.4582 0.9765 0.047(8) Uiso 1 1 calc R U . . .
H218 H 0.0710 0.4897 0.9291 0.047(8) Uiso 1 1 calc R U . . .
H219 H 0.1469 0.4650 0.9270 0.047(8) Uiso 1 1 calc R U . . .
S22 S -0.01366(9) 0.82718(7) 0.83685(6) 0.0251(4) Uani 1 1 d . . . . .
N221 N 0.1017(2) 0.7596(2) 0.92769(17) 0.0186(11) Uani 1 1 d . . . . .
N222 N 0.0664(2) 0.7675(2) 0.89114(17) 0.0167(11) Uani 1 1 d . . . . .
C223 C 0.0315(3) 0.8189(3) 0.8822(2) 0.0184(13) Uani 1 1 d . . . . .
C224 C 0.0329(3) 0.8670(3) 0.9130(2) 0.0239(14) Uani 1 1 d . . . . .
H284 H 0.0090 0.9039 0.9081 0.036(8) Uiso 1 1 calc R U . . .
C225 C 0.0683(3) 0.8595(3) 0.9488(2) 0.0238(14) Uani 1 1 d . . . . .
H285 H 0.0704 0.8912 0.9692 0.036(8) Uiso 1 1 calc R U . . .
C226 C 0.1024(3) 0.8041(3) 0.9559(2) 0.0199(13) Uani 1 1 d . . . . .
C220 C 0.1429(3) 0.7919(3) 0.9963(2) 0.0272(15) Uani 1 1 d . . . . .
C227 C 0.0983(4) 0.8070(4) 1.0456(2) 0.0382(19) Uani 1 1 d . . . . .
H221 H 0.0802 0.8483 1.0447 0.051(8) Uiso 1 1 calc R U . . .
H222 H 0.0617 0.7816 1.0523 0.051(8) Uiso 1 1 calc R U . . .
H223 H 0.1244 0.8008 1.0715 0.051(8) Uiso 1 1 calc R U . . .
C228 C 0.2001(4) 0.8324(4) 0.9857(3) 0.045(2) Uani 1 1 d . . . . .
H224 H 0.1816 0.8735 0.9846 0.051(8) Uiso 1 1 calc R U . . .
H225 H 0.2262 0.8266 1.0115 0.051(8) Uiso 1 1 calc R U . . .
H226 H 0.2287 0.8227 0.9541 0.051(8) Uiso 1 1 calc R U . . .
C229 C 0.1704(4) 0.7285(4) 0.9980(3) 0.047(2) Uani 1 1 d . . . . .
H227 H 0.1960 0.7223 1.0243 0.051(8) Uiso 1 1 calc R U . . .
H228 H 0.1338 0.7032 1.0043 0.051(8) Uiso 1 1 calc R U . . .
H229 H 0.1995 0.7187 0.9666 0.051(8) Uiso 1 1 calc R U . . .
S23 S 0.01486(8) 0.60035(7) 0.82343(6) 0.0256(4) Uani 1 1 d . . . . .
N231 N -0.0382(2) 0.7135(2) 0.93086(18) 0.0196(11) Uani 1 1 d . . . . .
N232 N -0.0053(2) 0.6841(2) 0.89054(17) 0.0178(11) Uani 1 1 d . . . . .
C233 C -0.0253(3) 0.6343(3) 0.8751(2) 0.0208(13) Uani 1 1 d . . . . .
C234 C -0.0823(3) 0.6118(3) 0.9051(3) 0.0315(17) Uani 1 1 d . . . . .
H294 H -0.0980 0.5770 0.8961 0.036(8) Uiso 1 1 calc R U . . .
C235 C -0.1145(3) 0.6393(3) 0.9462(3) 0.0318(17) Uani 1 1 d . . . . .
H295 H -0.1514 0.6234 0.9670 0.036(8) Uiso 1 1 calc R U . . .
C236 C -0.0911(3) 0.6929(3) 0.9574(2) 0.0260(15) Uani 1 1 d . . . . .
C230 C -0.1262(4) 0.7283(4) 1.0022(3) 0.0367(19) Uani 1 1 d . . . . .
C237 C -0.0937(4) 0.7855(3) 1.0037(3) 0.0382(19) Uani 1 1 d . . . . .
H231 H -0.0468 0.7762 1.0058 0.047(8) Uiso 1 1 calc R U . . .
H232 H -0.0966 0.8093 0.9739 0.047(8) Uiso 1 1 calc R U . . .
H233 H -0.1167 0.8076 1.0324 0.047(8) Uiso 1 1 calc R U . . .
C238 C -0.1977(4) 0.7436(5) 0.9989(4) 0.077(4) Uani 1 1 d . . . . .
H234 H -0.2192 0.7074 0.9979 0.047(8) Uiso 1 1 calc R U . . .
H235 H -0.2203 0.7659 1.0276 0.047(8) Uiso 1 1 calc R U . . .
H236 H -0.2002 0.7676 0.9691 0.047(8) Uiso 1 1 calc R U . . .
C239 C -0.1196(5) 0.6898(4) 1.0486(3) 0.054(3) Uani 1 1 d . . . . .
H237 H -0.0725 0.6805 1.0498 0.047(8) Uiso 1 1 calc R U . . .
H238 H -0.1419 0.7113 1.0778 0.047(8) Uiso 1 1 calc R U . . .
H239 H -0.1405 0.6532 1.0476 0.047(8) Uiso 1 1 calc R U . . .
B3 B -0.0562(3) 0.7695(3) 0.6503(2) 0.0170(14) Uani 1 1 d D . . . .
H3 H -0.077(3) 0.756(3) 0.6870(11) 0.014(6) Uiso 1 1 d D U . . .
S31 S 0.03770(10) 0.66136(9) 0.67939(9) 0.0490(6) Uani 1 1 d . . . . .
N311 N 0.0401(3) 0.8059(2) 0.59493(18) 0.0193(11) Uani 1 1 d . . . . .
N312 N 0.0204(2) 0.7630(2) 0.62860(18) 0.0180(11) Uani 1 1 d . . . . .
C313 C 0.0625(3) 0.7204(3) 0.6426(3) 0.0306(16) Uani 1 1 d . . . . .
C314 C 0.1321(4) 0.7247(4) 0.6235(3) 0.046(2) Uani 1 1 d . . . . .
H374 H 0.1643 0.6965 0.6333 0.039(9) Uiso 1 1 calc R U . . .
C315 C 0.1517(3) 0.7685(4) 0.5919(3) 0.0396(19) Uani 1 1 d . . . . .
H375 H 0.1976 0.7723 0.5799 0.039(9) Uiso 1 1 calc R U . . .
C316 C 0.1026(3) 0.8090(3) 0.5766(2) 0.0226(14) Uani 1 1 d . . . . .
C310 C 0.1212(3) 0.8574(3) 0.5387(3) 0.0302(16) Uani 1 1 d . . . . .
C317 C 0.1708(4) 0.8938(4) 0.5552(3) 0.044(2) Uani 1 1 d . . . . .
H311 H 0.1829 0.9251 0.5307 0.047(8) Uiso 1 1 calc R U . . .
H312 H 0.1504 0.9114 0.5867 0.047(8) Uiso 1 1 calc R U . . .
H313 H 0.2108 0.8684 0.5589 0.047(8) Uiso 1 1 calc R U . . .
C318 C 0.1521(4) 0.8283(4) 0.4897(3) 0.042(2) Uani 1 1 d . . . . .
H314 H 0.1645 0.8588 0.4646 0.047(8) Uiso 1 1 calc R U . . .
H315 H 0.1917 0.8024 0.4935 0.047(8) Uiso 1 1 calc R U . . .
H316 H 0.1196 0.8050 0.4799 0.047(8) Uiso 1 1 calc R U . . .
C319 C 0.0597(3) 0.8975(3) 0.5323(3) 0.0342(17) Uani 1 1 d . . . . .
H317 H 0.0726 0.9285 0.5077 0.047(8) Uiso 1 1 calc R U . . .
H318 H 0.0279 0.8744 0.5215 0.047(8) Uiso 1 1 calc R U . . .
H319 H 0.0392 0.9154 0.5635 0.047(8) Uiso 1 1 calc R U . . .
S32 S -0.01426(8) 0.85024(7) 0.72074(6) 0.0225(3) Uani 1 1 d . . . . .
N321 N -0.1113(2) 0.8554(2) 0.61077(17) 0.0183(11) Uani 1 1 d . . . . .
N322 N -0.0773(2) 0.8371(2) 0.64647(17) 0.0146(10) Uani 1 1 d . . . . .
C323 C -0.0540(3) 0.8749(3) 0.6749(2) 0.0195(13) Uani 1 1 d . . . . .
C324 C -0.0661(3) 0.9358(3) 0.6639(2) 0.0241(14) Uani 1 1 d . . . . .
H384 H -0.0511 0.9640 0.6822 0.039(9) Uiso 1 1 calc R U . . .
C325 C -0.0986(3) 0.9540(3) 0.6280(2) 0.0235(14) Uani 1 1 d . . . . .
H385 H -0.1060 0.9947 0.6202 0.039(9) Uiso 1 1 calc R U . . .
C326 C -0.1218(3) 0.9112(3) 0.6020(2) 0.0186(13) Uani 1 1 d . . . . .
C320 C -0.1603(3) 0.9292(3) 0.5607(2) 0.0249(15) Uani 1 1 d . . . . .
C327 C -0.2034(5) 0.8816(4) 0.5544(3) 0.058(3) Uani 1 1 d . . . . .
H321 H -0.2357 0.8761 0.5847 0.092(13) Uiso 1 1 calc R U . . .
H322 H -0.2270 0.8930 0.5276 0.092(13) Uiso 1 1 calc R U . . .
H323 H -0.1755 0.8447 0.5466 0.092(13) Uiso 1 1 calc R U . . .
C328 C -0.1098(4) 0.9386(4) 0.5142(3) 0.041(2) Uani 1 1 d . . . . .
H324 H -0.0823 0.9697 0.5190 0.092(13) Uiso 1 1 calc R U . . .
H325 H -0.0815 0.9020 0.5063 0.092(13) Uiso 1 1 calc R U . . .
H326 H -0.1330 0.9503 0.4873 0.092(13) Uiso 1 1 calc R U . . .
C329 C -0.2027(4) 0.9871(4) 0.5731(3) 0.050(2) Uani 1 1 d . . . . .
H327 H -0.1739 1.0175 0.5771 0.092(13) Uiso 1 1 calc R U . . .
H328 H -0.2265 0.9991 0.5466 0.092(13) Uiso 1 1 calc R U . . .
H329 H -0.2348 0.9818 0.6036 0.092(13) Uiso 1 1 calc R U . . .
S33 S -0.2070(2) 0.7412(2) 0.68500(17) 0.0261(10) Uani 0.5373(9) 1 d . . P A 1
S331 S -0.1894(3) 0.7232(3) 0.6997(2) 0.0316(12) Uani 0.4627(9) 1 d . . P A 2
N331 N -0.0599(3) 0.7282(2) 0.57203(19) 0.0236(12) Uani 1 1 d . . . . .
N332 N -0.0936(2) 0.7363(2) 0.61826(18) 0.0175(11) Uani 1 1 d . . . . .
C333 C -0.1539(3) 0.7173(3) 0.6347(3) 0.0296(16) Uani 1 1 d . . . . .
C334 C -0.1790(4) 0.6826(4) 0.6025(3) 0.044(2) Uani 1 1 d . . . . .
H394 H -0.2195 0.6652 0.6137 0.039(9) Uiso 1 1 calc R U . . .
C335 C -0.1462(4) 0.6746(4) 0.5571(3) 0.0384(19) Uani 1 1 d . . . . .
H395 H -0.1633 0.6525 0.5351 0.039(9) Uiso 1 1 calc R U . . .
C336 C -0.0851(3) 0.6998(3) 0.5422(2) 0.0283(16) Uani 1 1 d D . . . .
C330 C -0.0389(4) 0.6955(4) 0.4913(2) 0.0495(16) Uani 0.768(8) 1 d D . P D 1
C337 C -0.0625(6) 0.6549(5) 0.4579(3) 0.0495(16) Uani 0.768(8) 1 d D . P D 1
H331 H -0.0635 0.6151 0.4727 0.054(10) Uiso 0.768(8) 1 calc R U P D 1
H332 H -0.1073 0.6696 0.4533 0.054(10) Uiso 0.768(8) 1 calc R U P D 1
H333 H -0.0321 0.6538 0.4260 0.054(10) Uiso 0.768(8) 1 calc R U P D 1
C338 C 0.0322(5) 0.6727(4) 0.4954(3) 0.0495(16) Uani 0.768(8) 1 d D . P D 1
H334 H 0.0487 0.6981 0.5168 0.054(10) Uiso 0.768(8) 1 calc R U P D 1
H335 H 0.0325 0.6324 0.5092 0.054(10) Uiso 0.768(8) 1 calc R U P D 1
H336 H 0.0608 0.6729 0.4628 0.054(10) Uiso 0.768(8) 1 calc R U P D 1
C339 C -0.0376(6) 0.7574(4) 0.4678(3) 0.0495(16) Uani 0.768(8) 1 d D . P D 1
H337 H -0.0224 0.7838 0.4891 0.054(10) Uiso 0.768(8) 1 calc R U P D 1
H338 H -0.0072 0.7561 0.4359 0.054(10) Uiso 0.768(8) 1 calc R U P D 1
H339 H -0.0824 0.7719 0.4632 0.054(10) Uiso 0.768(8) 1 calc R U P D 1
C360 C -0.0600(11) 0.7026(9) 0.4863(3) 0.0495(16) Uani 0.232(8) 1 d D . P D 2
C367 C -0.0427(17) 0.6376(9) 0.4757(11) 0.0495(16) Uani 0.232(8) 1 d D . P D 2
H361 H -0.0832 0.6171 0.4831 0.054(10) Uiso 0.232(8) 1 calc R U P D 2
H362 H -0.0221 0.6332 0.4410 0.054(10) Uiso 0.232(8) 1 calc R U P D 2
H363 H -0.0115 0.6205 0.4960 0.054(10) Uiso 0.232(8) 1 calc R U P D 2
C368 C 0.0022(13) 0.7356(13) 0.4752(11) 0.0495(16) Uani 0.232(8) 1 d D . P D 2
H364 H -0.0099 0.7773 0.4823 0.054(10) Uiso 0.232(8) 1 calc R U P D 2
H365 H 0.0336 0.7191 0.4955 0.054(10) Uiso 0.232(8) 1 calc R U P D 2
H366 H 0.0229 0.7318 0.4405 0.054(10) Uiso 0.232(8) 1 calc R U P D 2
C369 C -0.1111(13) 0.7293(13) 0.4570(10) 0.0495(16) Uani 0.232(8) 1 d D . P D 2
H367 H -0.1217 0.7711 0.4642 0.054(10) Uiso 0.232(8) 1 calc R U P D 2
H368 H -0.0929 0.7251 0.4220 0.054(10) Uiso 0.232(8) 1 calc R U P D 2
H369 H -0.1516 0.7087 0.4659 0.054(10) Uiso 0.232(8) 1 calc R U P D 2
B4 B -0.2284(3) 0.9993(3) 0.7644(3) 0.0201(15) Uani 1 1 d D . . . .
H4 H -0.185(2) 0.970(2) 0.751(2) 0.014(6) Uiso 1 1 d D U . . .
S41 S -0.25750(9) 0.90525(8) 0.69507(6) 0.0296(4) Uani 1 1 d . . . . .
N411 N -0.3396(3) 0.9928(3) 0.8143(2) 0.0318(14) Uani 1 1 d . . . . .
N412 N -0.2962(2) 0.9700(2) 0.7753(2) 0.0239(12) Uani 1 1 d . . . . .
C413 C -0.3126(3) 0.9323(3) 0.7451(2) 0.0264(15) Uani 1 1 d . . . . .
C414 C -0.3784(4) 0.9164(3) 0.7562(3) 0.0359(18) Uani 1 1 d . . . . .
H474 H -0.3914 0.8883 0.7367 0.038(9) Uiso 1 1 calc R U . . .
C415 C -0.4229(4) 0.9397(4) 0.7931(3) 0.043(2) Uani 1 1 d . . . . .
H475 H -0.4678 0.9304 0.7989 0.038(9) Uiso 1 1 calc R U . . .
C416 C -0.4009(3) 0.9793(4) 0.8239(3) 0.0371(18) Uani 1 1 d . . . . .
C410 C -0.4457(13) 1.0182(10) 0.8651(10) 0.055(2) Uani 0.516(10) 1 d . . P E 1
C417 C -0.4577(8) 0.9739(9) 0.9083(6) 0.055(2) Uani 0.516(10) 1 d . . P E 1
H411 H -0.4785 0.9406 0.8990 0.087(16) Uiso 0.516(10) 1 calc R U P E 1
H412 H -0.4152 0.9598 0.9174 0.087(16) Uiso 0.516(10) 1 calc R U P E 1
H413 H -0.4872 0.9931 0.9363 0.087(16) Uiso 0.516(10) 1 calc R U P E 1
C418 C -0.4135(8) 1.0712(9) 0.8772(6) 0.055(2) Uani 0.516(10) 1 d . . P E 1
H414 H -0.3696 1.0584 0.8846 0.087(16) Uiso 0.516(10) 1 calc R U P E 1
H415 H -0.4085 1.0991 0.8491 0.087(16) Uiso 0.516(10) 1 calc R U P E 1
H416 H -0.4415 1.0905 0.9057 0.087(16) Uiso 0.516(10) 1 calc R U P E 1
C419 C -0.5143(9) 1.0335(11) 0.8531(7) 0.055(2) Uani 0.516(10) 1 d . . P E 1
H417 H -0.5321 0.9975 0.8456 0.087(16) Uiso 0.516(10) 1 calc R U P E 1
H418 H -0.5439 1.0521 0.8812 0.087(16) Uiso 0.516(10) 1 calc R U P E 1
H419 H -0.5109 1.0607 0.8246 0.087(16) Uiso 0.516(10) 1 calc R U P E 1
C440 C -0.4484(13) 0.9984(11) 0.8701(11) 0.055(2) Uani 0.484(10) 1 d . . P E 2
C447 C -0.4886(9) 0.9489(10) 0.8967(7) 0.055(2) Uani 0.484(10) 1 d . . P E 2
H441 H -0.4584 0.9181 0.9084 0.087(16) Uiso 0.484(10) 1 calc R U P E 2
H442 H -0.5210 0.9650 0.9246 0.087(16) Uiso 0.484(10) 1 calc R U P E 2
H443 H -0.5120 0.9320 0.8741 0.087(16) Uiso 0.484(10) 1 calc R U P E 2
C448 C -0.4080(8) 1.0199(10) 0.9062(7) 0.055(2) Uani 0.484(10) 1 d . . P E 2
H444 H -0.3803 0.9866 0.9172 0.087(16) Uiso 0.484(10) 1 calc R U P E 2
H445 H -0.3796 1.0497 0.8897 0.087(16) Uiso 0.484(10) 1 calc R U P E 2
H446 H -0.4387 1.0371 0.9346 0.087(16) Uiso 0.484(10) 1 calc R U P E 2
C449 C -0.4922(10) 1.0467(12) 0.8515(8) 0.055(2) Uani 0.484(10) 1 d . . P E 2
H447 H -0.5257 1.0627 0.8788 0.087(16) Uiso 0.484(10) 1 calc R U P E 2
H448 H -0.4653 1.0779 0.8359 0.087(16) Uiso 0.484(10) 1 calc R U P E 2
H449 H -0.5144 1.0310 0.8275 0.087(16) Uiso 0.484(10) 1 calc R U P E 2
S42 S -0.18195(8) 0.93195(7) 0.85384(6) 0.0274(4) Uani 1 1 d . . . . .
N421 N -0.2447(3) 1.0908(2) 0.80931(19) 0.0244(12) Uani 1 1 d . . . . .
N422 N -0.2242(2) 1.0328(2) 0.81080(19) 0.0206(11) Uani 1 1 d . . . . .
C423 C -0.1994(3) 1.0055(3) 0.8484(2) 0.0212(13) Uani 1 1 d . . . . .
C424 C -0.1885(4) 1.0442(3) 0.8850(2) 0.0289(16) Uani 1 1 d . . . . .
H484 H -0.1697 1.0279 0.9117 0.038(9) Uiso 1 1 calc R U . . .
C425 C -0.2042(4) 1.1017(3) 0.8822(3) 0.0401(19) Uani 1 1 d . . . . .
H485 H -0.1936 1.1270 0.9050 0.038(9) Uiso 1 1 calc R U . . .
C426 C -0.2378(4) 1.1250(3) 0.8438(3) 0.0323(17) Uani 1 1 d . . . . .
C420 C -0.2605(4) 1.1890(3) 0.8383(3) 0.041(2) Uani 1 1 d . . . . .
C427 C -0.3015(4) 1.2006(3) 0.7976(3) 0.040(2) Uani 1 1 d . . . . .
H421 H -0.3153 1.2428 0.7952 0.056(9) Uiso 1 1 calc R U . . .
H422 H -0.2743 1.1877 0.7663 0.056(9) Uiso 1 1 calc R U . . .
H423 H -0.3410 1.1786 0.8054 0.056(9) Uiso 1 1 calc R U . . .
C428 C -0.3057(5) 1.2102(4) 0.8864(3) 0.062(3) Uani 1 1 d . . . . .
H424 H -0.3205 1.2520 0.8828 0.056(9) Uiso 1 1 calc R U . . .
H425 H -0.3444 1.1873 0.8940 0.056(9) Uiso 1 1 calc R U . . .
H426 H -0.2808 1.2047 0.9131 0.056(9) Uiso 1 1 calc R U . . .
C429 C -0.1992(5) 1.2251(4) 0.8251(4) 0.058(3) Uani 1 1 d . . . . .
H427 H -0.2141 1.2669 0.8215 0.056(9) Uiso 1 1 calc R U . . .
H428 H -0.1734 1.2198 0.8512 0.056(9) Uiso 1 1 calc R U . . .
H429 H -0.1714 1.2114 0.7942 0.056(9) Uiso 1 1 calc R U . . .
S43 S -0.10973(8) 1.07341(7) 0.72331(6) 0.0248(4) Uani 1 1 d . . . . .
N431 N -0.2936(3) 1.0540(2) 0.70839(19) 0.0219(12) Uani 1 1 d . . . . .
N432 N -0.2336(3) 1.0472(2) 0.72157(19) 0.0212(12) Uani 1 1 d . . . . .
C433 C -0.1814(3) 1.0781(3) 0.7013(2) 0.0210(14) Uani 1 1 d . . . . .
C434 C -0.1908(3) 1.1160(3) 0.6606(2) 0.0252(14) Uani 1 1 d . . . . .
H494 H -0.1554 1.1374 0.6438 0.038(9) Uiso 1 1 calc R U . . .
C435 C -0.2496(3) 1.1217(3) 0.6459(2) 0.0248(14) Uani 1 1 d . . . . .
H495 H -0.2558 1.1465 0.6186 0.038(9) Uiso 1 1 calc R U . . .
C436 C -0.3021(3) 1.0902(3) 0.6720(2) 0.0208(13) Uani 1 1 d . . . . .
C430 C -0.3730(3) 1.0960(3) 0.6614(2) 0.0254(14) Uani 1 1 d . . . . .
C437 C -0.3917(4) 1.0349(3) 0.6513(3) 0.0368(18) Uani 1 1 d . . . . .
H431 H -0.3879 1.0082 0.6793 0.036(7) Uiso 1 1 calc R U . . .
H432 H -0.4376 1.0382 0.6460 0.036(7) Uiso 1 1 calc R U . . .
H433 H -0.3616 1.0194 0.6220 0.036(7) Uiso 1 1 calc R U . . .
C438 C -0.3794(4) 1.1365(3) 0.6172(3) 0.0302(16) Uani 1 1 d . . . . .
H434 H -0.3489 1.1207 0.5882 0.036(7) Uiso 1 1 calc R U . . .
H435 H -0.4251 1.1388 0.6118 0.036(7) Uiso 1 1 calc R U . . .
H436 H -0.3682 1.1759 0.6232 0.036(7) Uiso 1 1 calc R U . . .
C439 C -0.4207(4) 1.1208(4) 0.7066(3) 0.0392(19) Uani 1 1 d . . . . .
H437 H -0.4167 1.0949 0.7351 0.036(7) Uiso 1 1 calc R U . . .
H438 H -0.4095 1.1602 0.7125 0.036(7) Uiso 1 1 calc R U . . .
H439 H -0.4664 1.1232 0.7011 0.036(7) Uiso 1 1 calc R U . . .
Tl5 Tl 0.52678(2) 0.54659(2) 0.70330(2) 0.02477(7) Uani 1 1 d . . . . .
Tl6 Tl 0.34284(7) 0.67242(7) 0.73107(5) 0.0245(2) Uani 0.5373(9) 1 d . . P C 1
Tl7 Tl 0.53798(3) 0.77985(2) 0.72612(2) 0.03470(17) Uani 0.5373(9) 1 d . . P C
1
Tl8 Tl 0.65334(4) 0.68255(4) 0.71739(2) 0.03180(17) Uani 0.5373(9) 1 d . . P C
1
Tl61 Tl 0.35871(8) 0.67647(9) 0.74027(7) 0.0247(3) Uani 0.4627(9) 1 d . . P C 2
Tl71 Tl 0.44750(3) 0.77978(3) 0.76754(2) 0.02770(17) Uani 0.4627(9) 1 d . . P C
2
Tl81 Tl 0.67536(5) 0.66649(4) 0.73076(4) 0.0371(2) Uani 0.4627(9) 1 d . . P C 2
B5 B 0.3650(4) 0.5102(4) 0.6701(3) 0.0264(17) Uani 1 1 d D . . . .
H5 H 0.395(3) 0.546(2) 0.670(2) 0.014(6) Uiso 1 1 d D U . . .
S51 S 0.50280(8) 0.47759(7) 0.60044(6) 0.0260(4) Uani 1 1 d . . . . .
N511 N 0.3080(3) 0.4877(2) 0.6046(2) 0.0249(12) Uani 1 1 d . . . . .
N512 N 0.3687(3) 0.4908(2) 0.6165(2) 0.0227(12) Uani 1 1 d . . . . .
C513 C 0.4274(3) 0.4786(3) 0.5843(2) 0.0250(14) Uani 1 1 d . . . . .
C514 C 0.4219(3) 0.4648(3) 0.5362(2) 0.0281(15) Uani 1 1 d . . . . .
H574 H 0.4612 0.4569 0.5122 0.039(9) Uiso 1 1 calc R U . . .
C515 C 0.3624(3) 0.4625(3) 0.5239(2) 0.0290(16) Uani 1 1 d . . . . .
H575 H 0.3592 0.4533 0.4916 0.039(9) Uiso 1 1 calc R U . . .
C516 C 0.3043(3) 0.4740(3) 0.5605(2) 0.0264(15) Uani 1 1 d . . . . .
C510 C 0.2335(4) 0.4715(3) 0.5522(2) 0.0374(18) Uani 1 1 d D . . . .
C517 C 0.1884(8) 0.4471(11) 0.5971(5) 0.082(4) Uani 0.550(13) 1 d D . P F 1
H511 H 0.1886 0.4710 0.6253 0.087(15) Uiso 0.550(13) 1 calc R U P F 1
H512 H 0.1431 0.4483 0.5911 0.087(15) Uiso 0.550(13) 1 calc R U P F 1
H513 H 0.2047 0.4063 0.6038 0.087(15) Uiso 0.550(13) 1 calc R U P F 1
C518 C 0.2083(9) 0.5345(5) 0.5402(8) 0.082(4) Uani 0.550(13) 1 d D . P F 1
H514 H 0.2378 0.5496 0.5112 0.087(15) Uiso 0.550(13) 1 calc R U P F 1
H515 H 0.1632 0.5351 0.5336 0.087(15) Uiso 0.550(13) 1 calc R U P F 1
H516 H 0.2075 0.5594 0.5680 0.087(15) Uiso 0.550(13) 1 calc R U P F 1
C519 C 0.2332(9) 0.4343(11) 0.5084(7) 0.082(4) Uani 0.550(13) 1 d D . P F 1
H517 H 0.2622 0.4499 0.4794 0.087(15) Uiso 0.550(13) 1 calc R U P F 1
H518 H 0.2494 0.3935 0.5152 0.087(15) Uiso 0.550(13) 1 calc R U P F 1
H519 H 0.1878 0.4355 0.5024 0.087(15) Uiso 0.550(13) 1 calc R U P F 1
C547 C 0.2270(11) 0.4711(11) 0.4989(3) 0.082(4) Uani 0.450(13) 1 d D . P F 2
H541 H 0.2582 0.4399 0.4822 0.087(15) Uiso 0.450(13) 1 calc R U P F 2
H542 H 0.1815 0.4638 0.4971 0.087(15) Uiso 0.450(13) 1 calc R U P F 2
H543 H 0.2371 0.5092 0.4831 0.087(15) Uiso 0.450(13) 1 calc R U P F 2
C548 C 0.2104(12) 0.4156(8) 0.5795(8) 0.082(4) Uani 0.450(13) 1 d D . P F 2
H544 H 0.2150 0.4168 0.6137 0.087(15) Uiso 0.450(13) 1 calc R U P F 2
H545 H 0.1637 0.4126 0.5781 0.087(15) Uiso 0.450(13) 1 calc R U P F 2
H546 H 0.2376 0.3813 0.5642 0.087(15) Uiso 0.450(13) 1 calc R U P F 2
C549 C 0.1855(9) 0.5197(10) 0.5790(8) 0.082(4) Uani 0.450(13) 1 d D . P F 2
H547 H 0.1903 0.5194 0.6133 0.087(15) Uiso 0.450(13) 1 calc R U P F 2
H548 H 0.1954 0.5581 0.5635 0.087(15) Uiso 0.450(13) 1 calc R U P F 2
H549 H 0.1398 0.5126 0.5775 0.087(15) Uiso 0.450(13) 1 calc R U P F 2
S52 S 0.38317(11) 0.52942(9) 0.77604(7) 0.0409(5) Uani 1 1 d . . . . .
N521 N 0.3965(3) 0.4051(2) 0.67942(19) 0.0235(12) Uani 1 1 d . . . . .
N522 N 0.3890(3) 0.4573(2) 0.70212(19) 0.0237(12) Uani 1 1 d . . . . .
C523 C 0.3970(3) 0.4633(3) 0.7472(3) 0.0304(16) Uani 1 1 d . . . . .
C524 C 0.4201(4) 0.4118(3) 0.7716(3) 0.0325(17) Uani 1 1 d . . . . .
H584 H 0.4290 0.4145 0.8036 0.039(9) Uiso 1 1 calc R U . . .
C525 C 0.4296(4) 0.3595(3) 0.7503(3) 0.0364(18) Uani 1 1 d . . . . .
H585 H 0.4445 0.3250 0.7667 0.039(9) Uiso 1 1 calc R U . . .
C526 C 0.4167(3) 0.3574(3) 0.7027(2) 0.0257(15) Uani 1 1 d . . . . .
C520 C 0.4277(4) 0.3002(3) 0.6751(2) 0.0303(16) Uani 1 1 d . . . . .
C527 C 0.5014(4) 0.2770(4) 0.6699(3) 0.048(2) Uani 1 1 d . . . . .
H521 H 0.5125 0.2709 0.7024 0.070(10) Uiso 1 1 calc R U . . .
H522 H 0.5093 0.2396 0.6529 0.070(10) Uiso 1 1 calc R U . . .
H523 H 0.5293 0.3058 0.6510 0.070(10) Uiso 1 1 calc R U . . .
C528 C 0.4106(4) 0.3096(3) 0.6247(3) 0.0378(18) Uani 1 1 d . . . . .
H524 H 0.4182 0.2721 0.6079 0.070(10) Uiso 1 1 calc R U . . .
H525 H 0.3639 0.3248 0.6279 0.070(10) Uiso 1 1 calc R U . . .
H526 H 0.4389 0.3381 0.6058 0.070(10) Uiso 1 1 calc R U . . .
C529 C 0.3848(5) 0.2544(4) 0.7052(3) 0.055(2) Uani 1 1 d . . . . .
H527 H 0.3963 0.2487 0.7376 0.070(10) Uiso 1 1 calc R U . . .
H528 H 0.3376 0.2685 0.7086 0.070(10) Uiso 1 1 calc R U . . .
H529 H 0.3933 0.2169 0.6883 0.070(10) Uiso 1 1 calc R U . . .
S53 S 0.2878(6) 0.6347(6) 0.6499(4) 0.0203(16) Uani 0.5373(9) 1 d . . P C 1
S531 S 0.3003(8) 0.6364(8) 0.6595(5) 0.029(2) Uani 0.4627(9) 1 d . . P C 2
N531 N 0.2595(3) 0.4786(3) 0.7160(2) 0.0277(6) Uani 1 1 d . . . . .
N532 N 0.2898(3) 0.5261(3) 0.6929(2) 0.0277(6) Uani 1 1 d . . . . .
C533 C 0.2566(3) 0.5789(3) 0.6881(2) 0.0277(6) Uani 1 1 d . . . . .
C534 C 0.1886(3) 0.5877(3) 0.7122(2) 0.0277(6) Uani 1 1 d . . . . .
H594 H 0.1644 0.6253 0.7118 0.039(9) Uiso 1 1 calc R U . . .
C535 C 0.1596(3) 0.5403(3) 0.7359(2) 0.0277(6) Uani 1 1 d . . . . .
H595 H 0.1143 0.5448 0.7521 0.039(9) Uiso 1 1 calc R U . . .
C536 C 0.1959(3) 0.4848(3) 0.7366(2) 0.0277(6) Uani 1 1 d . . . . .
C530 C 0.1658(4) 0.4302(3) 0.7614(3) 0.0311(16) Uani 1 1 d . . . . .
C537 C 0.1060(4) 0.4191(4) 0.7381(3) 0.0417(19) Uani 1 1 d . . . . .
H531 H 0.1215 0.4123 0.7031 0.060(9) Uiso 1 1 calc R U . . .
H532 H 0.0855 0.3845 0.7540 0.060(9) Uiso 1 1 calc R U . . .
H533 H 0.0732 0.4535 0.7425 0.060(9) Uiso 1 1 calc R U . . .
C538 C 0.2166(4) 0.3761(3) 0.7535(3) 0.043(2) Uani 1 1 d . . . . .
H534 H 0.2307 0.3694 0.7184 0.060(9) Uiso 1 1 calc R U . . .
H535 H 0.2553 0.3828 0.7674 0.060(9) Uiso 1 1 calc R U . . .
H536 H 0.1963 0.3415 0.7698 0.060(9) Uiso 1 1 calc R U . . .
C539 C 0.1436(4) 0.4410(4) 0.8158(3) 0.047(2) Uani 1 1 d . . . . .
H537 H 0.1240 0.4061 0.8323 0.060(9) Uiso 1 1 calc R U . . .
H538 H 0.1820 0.4486 0.8296 0.060(9) Uiso 1 1 calc R U . . .
H539 H 0.1104 0.4750 0.8206 0.060(9) Uiso 1 1 calc R U . . .
B6 B 0.4329(4) 0.7918(3) 0.6394(3) 0.0197(15) Uani 1 1 d D . . . .
H6 H 0.432(3) 0.787(3) 0.6783(10) 0.014(6) Uiso 1 1 d D U . . .
S61 S 0.4810(5) 0.9003(5) 0.6798(3) 0.0268(16) Uani 0.5373(9) 1 d . . P C 1
S611 S 0.4765(7) 0.8903(5) 0.6955(3) 0.030(2) Uani 0.4627(9) 1 d . . P C 2
N611 N 0.5366(3) 0.7871(3) 0.5774(2) 0.0274(8) Uani 1 1 d . . . . .
N612 N 0.5015(3) 0.8157(3) 0.6175(2) 0.0274(8) Uani 1 1 d . . . . .
C613 C 0.5240(8) 0.8658(7) 0.6293(5) 0.0274(8) Uani 0.5373(9) 1 d . . P C 1
C614 C 0.5835(6) 0.8872(6) 0.6025(5) 0.0274(8) Uani 0.5373(9) 1 d . . P C 1
H674 H 0.6001 0.9210 0.6125 0.034(9) Uiso 0.5373(9) 1 calc R U P C 1
C615 C 0.6162(6) 0.8576(6) 0.5617(5) 0.0274(8) Uani 0.5373(9) 1 d . . P C 1
H675 H 0.6543 0.8721 0.5414 0.034(9) Uiso 0.5373(9) 1 calc R U P C 1
C616 C 0.5920(7) 0.8051(7) 0.5503(5) 0.0274(8) Uani 0.5373(9) 1 d D . P C 1
C610 C 0.6333(7) 0.7703(5) 0.5068(5) 0.0456(15) Uani 0.5373(9) 1 d D . P C 1
C617 C 0.5960(4) 0.7168(4) 0.5036(3) 0.0456(15) Uani 1 1 d D . . . .
H611 H 0.5511 0.7297 0.4984 0.070(12) Uiso 1 1 calc R U . C 1
H612 H 0.6198 0.6928 0.4762 0.070(12) Uiso 1 1 calc R U . C 1
H613 H 0.5932 0.6933 0.5342 0.070(12) Uiso 1 1 calc R U . C 1
C618 C 0.7034(7) 0.7512(8) 0.5150(6) 0.0456(15) Uani 0.5373(9) 1 d D . P C 1
H614 H 0.7268 0.7861 0.5170 0.070(12) Uiso 0.5373(9) 1 calc R U P C 1
H615 H 0.7009 0.7278 0.5456 0.070(12) Uiso 0.5373(9) 1 calc R U P C 1
H616 H 0.7275 0.7274 0.4876 0.070(12) Uiso 0.5373(9) 1 calc R U P C 1
C619 C 0.6306(8) 0.8062(7) 0.4596(5) 0.0456(15) Uani 0.5373(9) 1 d D . P C 1
H617 H 0.6539 0.8416 0.4595 0.070(12) Uiso 0.5373(9) 1 calc R U P C 1
H618 H 0.6519 0.7825 0.4315 0.070(12) Uiso 0.5373(9) 1 calc R U P C 1
H619 H 0.5841 0.8177 0.4576 0.070(12) Uiso 0.5373(9) 1 calc R U P C 1
C643 C 0.5225(9) 0.8568(8) 0.6451(6) 0.0274(8) Uani 0.4627(9) 1 d . . P C 2
C644 C 0.5875(7) 0.8709(7) 0.6261(6) 0.0274(8) Uani 0.4627(9) 1 d . . P C 2
H604 H 0.6058 0.8999 0.6415 0.034(9) Uiso 0.4627(9) 1 calc R U P C 2
C645 C 0.6246(7) 0.8440(7) 0.5862(6) 0.0274(8) Uani 0.4627(9) 1 d . . P C 2
H605 H 0.6683 0.8545 0.5731 0.034(9) Uiso 0.4627(9) 1 calc R U P C 2
C646 C 0.5973(9) 0.8001(8) 0.5644(6) 0.0274(8) Uani 0.4627(9) 1 d . . P C 2
C640 C 0.6330(11) 0.7663(10) 0.5180(8) 0.0456(15) Uani 0.4627(9) 1 d . . P C 2
C648 C 0.6971(9) 0.7360(10) 0.5328(7) 0.0456(15) Uani 0.4627(9) 1 d . . P C 2
H644 H 0.7227 0.7659 0.5424 0.070(12) Uiso 0.4627(9) 1 calc R U P C 2
H645 H 0.6851 0.7084 0.5604 0.070(12) Uiso 0.4627(9) 1 calc R U P C 2
H646 H 0.7239 0.7146 0.5050 0.070(12) Uiso 0.4627(9) 1 calc R U P C 2
C649 C 0.6513(9) 0.8131(9) 0.4767(7) 0.0456(15) Uani 0.4627(9) 1 d . . P C 2
H647 H 0.6747 0.8432 0.4884 0.070(12) Uiso 0.4627(9) 1 calc R U P C 2
H648 H 0.6801 0.7942 0.4484 0.070(12) Uiso 0.4627(9) 1 calc R U P C 2
H649 H 0.6106 0.8316 0.4671 0.070(12) Uiso 0.4627(9) 1 calc R U P C 2
S62 S 0.50643(8) 0.67534(8) 0.66933(6) 0.0259(4) Uani 1 1 d . . . . .
N621 N 0.3972(2) 0.7416(2) 0.57425(17) 0.0166(11) Uani 1 1 d . . . . .
N622 N 0.4300(2) 0.7337(2) 0.61196(17) 0.0144(10) Uani 1 1 d . . . . .
C623 C 0.4644(3) 0.6827(3) 0.6223(2) 0.0198(13) Uani 1 1 d . . . . .
C624 C 0.4653(3) 0.6340(3) 0.5913(2) 0.0247(14) Uani 1 1 d . . . . .
H684 H 0.4881 0.5970 0.5974 0.034(9) Uiso 1 1 calc R U . . .
C625 C 0.4328(3) 0.6417(3) 0.5532(2) 0.0240(14) Uani 1 1 d . . . . .
H685 H 0.4332 0.6103 0.5319 0.034(9) Uiso 1 1 calc R U . . .
C626 C 0.3987(3) 0.6969(3) 0.5455(2) 0.0197(13) Uani 1 1 d . . . . .
C620 C 0.3608(3) 0.7083(3) 0.5035(2) 0.0235(14) Uani 1 1 d . . . . .
C627 C 0.3351(3) 0.7736(3) 0.5005(2) 0.0301(16) Uani 1 1 d . . . . .
H621 H 0.3109 0.7802 0.4735 0.045(8) Uiso 1 1 calc R U . . .
H622 H 0.3051 0.7845 0.5313 0.045(8) Uiso 1 1 calc R U . . .
H623 H 0.3727 0.7978 0.4948 0.045(8) Uiso 1 1 calc R U . . .
C628 C 0.3021(4) 0.6691(4) 0.5136(3) 0.0368(19) Uani 1 1 d . . . . .
H624 H 0.2767 0.6754 0.4873 0.045(8) Uiso 1 1 calc R U . . .
H625 H 0.3194 0.6277 0.5151 0.045(8) Uiso 1 1 calc R U . . .
H626 H 0.2731 0.6795 0.5449 0.045(8) Uiso 1 1 calc R U . . .
C629 C 0.4081(4) 0.6916(4) 0.4552(2) 0.0346(17) Uani 1 1 d . . . . .
H627 H 0.3844 0.6988 0.4281 0.045(8) Uiso 1 1 calc R U . . .
H628 H 0.4460 0.7156 0.4500 0.045(8) Uiso 1 1 calc R U . . .
H629 H 0.4242 0.6499 0.4569 0.045(8) Uiso 1 1 calc R U . . .
S63 S 0.29146(9) 0.79883(8) 0.70819(7) 0.0318(4) Uani 1 1 d . . . . .
N631 N 0.3948(2) 0.8744(2) 0.59018(18) 0.0188(11) Uani 1 1 d . . . . .
N632 N 0.3770(2) 0.8388(2) 0.63010(18) 0.0178(11) Uani 1 1 d . . . . .
C633 C 0.3171(3) 0.8467(3) 0.6612(2) 0.0183(13) Uani 1 1 d . . . . .
C634 C 0.2759(3) 0.8986(3) 0.6530(2) 0.0224(14) Uani 1 1 d . . . . .
H694 H 0.2349 0.9073 0.6750 0.034(9) Uiso 1 1 calc R U . . .
C635 C 0.2942(3) 0.9351(3) 0.6149(2) 0.0234(14) Uani 1 1 d . . . . .
H695 H 0.2671 0.9700 0.6098 0.034(9) Uiso 1 1 calc R U . . .
C636 C 0.3560(3) 0.9203(3) 0.5821(2) 0.0204(13) Uani 1 1 d . . . . .
C630 C 0.3800(3) 0.9591(3) 0.5376(2) 0.0238(14) Uani 1 1 d . . . . .
C637 C 0.3272(4) 0.9693(4) 0.5066(2) 0.0377(18) Uani 1 1 d . . . . .
H631 H 0.3431 0.9943 0.4780 0.027(6) Uiso 1 1 calc R U . . .
H632 H 0.3177 0.9314 0.4957 0.027(6) Uiso 1 1 calc R U . . .
H633 H 0.2865 0.9886 0.5260 0.027(6) Uiso 1 1 calc R U . . .
C638 C 0.3929(4) 1.0187(3) 0.5561(3) 0.0364(18) Uani 1 1 d . . . . .
H634 H 0.4270 1.0124 0.5762 0.027(6) Uiso 1 1 calc R U . . .
H635 H 0.4081 1.0448 0.5280 0.027(6) Uiso 1 1 calc R U . . .
H636 H 0.3517 1.0369 0.5757 0.027(6) Uiso 1 1 calc R U . . .
C639 C 0.4442(4) 0.9318(3) 0.5068(3) 0.0334(17) Uani 1 1 d . . . . .
H637 H 0.4784 0.9252 0.5269 0.027(6) Uiso 1 1 calc R U . . .
H638 H 0.4363 0.8941 0.4946 0.027(6) Uiso 1 1 calc R U . . .
H639 H 0.4592 0.9584 0.4791 0.027(6) Uiso 1 1 calc R U . . .
B7 B 0.5489(3) 0.7339(3) 0.8521(3) 0.0203(15) Uani 1 1 d D . . . .
H7 H 0.566(3) 0.741(3) 0.8133(10) 0.014(6) Uiso 1 1 d D U . . .
S71 S 0.45096(17) 0.83175(18) 0.81399(16) 0.0468(11) Uani 0.5373(9) 1 d . . P C
1
N711 N 0.4572(9) 0.6942(8) 0.9079(5) 0.0280(9) Uani 0.5373(9) 1 d . . P C 1
N712 N 0.4749(6) 0.7364(6) 0.8719(4) 0.0280(9) Uani 0.5373(9) 1 d . . P C 1
C713 C 0.4308(6) 0.7743(6) 0.8540(5) 0.0280(9) Uani 0.5373(9) 1 d . . P C 1
C714 C 0.3604(6) 0.7673(6) 0.8732(5) 0.0280(9) Uani 0.5373(9) 1 d . . P C 1
H774 H 0.3271 0.7927 0.8616 0.050(11) Uiso 0.5373(9) 1 calc R U P C 1
C715 C 0.3427(6) 0.7253(6) 0.9070(5) 0.0280(9) Uani 0.5373(9) 1 d . . P C 1
H775 H 0.2972 0.7202 0.9197 0.050(11) Uiso 0.5373(9) 1 calc R U P C 1
C716 C 0.3945(6) 0.6882(5) 0.9233(4) 0.0280(9) Uani 0.5373(9) 1 d D . P C 1
C710 C 0.3815(8) 0.6428(7) 0.9661(5) 0.063(3) Uani 0.5373(9) 1 d D . P C 1
C717 C 0.3478(9) 0.6738(8) 1.0118(6) 0.063(3) Uani 0.5373(9) 1 d . . P C 1
H711 H 0.3785 0.6989 1.0217 0.069(7) Uiso 0.5373(9) 1 calc R U P C 1
H712 H 0.3082 0.6980 1.0056 0.069(7) Uiso 0.5373(9) 1 calc R U P C 1
H713 H 0.3347 0.6446 1.0380 0.069(7) Uiso 0.5373(9) 1 calc R U P C 1
C718 C 0.4454(12) 0.6064(14) 0.9724(11) 0.063(3) Uani 0.5373(9) 1 d D . P C 1
H714 H 0.4657 0.5870 0.9417 0.069(7) Uiso 0.5373(9) 1 calc R U P C 1
H715 H 0.4764 0.6321 0.9810 0.069(7) Uiso 0.5373(9) 1 calc R U P C 1
H716 H 0.4353 0.5765 0.9985 0.069(7) Uiso 0.5373(9) 1 calc R U P C 1
C719 C 0.3387(9) 0.6022(8) 0.9469(6) 0.063(3) Uani 0.5373(9) 1 d D . P C 1
H717 H 0.3642 0.5838 0.9171 0.069(7) Uiso 0.5373(9) 1 calc R U P C 1
H718 H 0.3254 0.5717 0.9718 0.069(7) Uiso 0.5373(9) 1 calc R U P C 1
H719 H 0.2989 0.6251 0.9395 0.069(7) Uiso 0.5373(9) 1 calc R U P C 1
S711 S 0.45882(17) 0.85420(15) 0.85476(13) 0.0232(7) Uani 0.4627(9) 1 d . . P C
2
N741 N 0.4618(11) 0.6959(10) 0.9184(6) 0.0280(9) Uani 0.4627(9) 1 d . . P C 2
N742 N 0.4766(7) 0.7431(7) 0.8892(5) 0.0280(9) Uani 0.4627(9) 1 d . . P C 2
C743 C 0.4371(7) 0.7951(7) 0.8929(5) 0.0280(9) Uani 0.4627(9) 1 d . . P C 2
C744 C 0.3805(7) 0.7983(7) 0.9307(5) 0.0280(9) Uani 0.4627(9) 1 d . . P C 2
H704 H 0.3519 0.8336 0.9351 0.050(11) Uiso 0.4627(9) 1 calc R U P C 2
C745 C 0.3671(7) 0.7515(7) 0.9606(5) 0.0280(9) Uani 0.4627(9) 1 d . . P C 2
H705 H 0.3293 0.7538 0.9864 0.050(11) Uiso 0.4627(9) 1 calc R U P C 2
C746 C 0.4090(7) 0.6995(6) 0.9535(5) 0.0280(9) Uani 0.4627(9) 1 d D . P C 2
C740 C 0.3934(9) 0.6434(7) 0.9850(5) 0.063(3) Uani 0.4627(9) 1 d D . P C 2
C747 C 0.4550(14) 0.5998(15) 0.9808(13) 0.063(3) Uani 0.4627(9) 1 d D . P C 2
H741 H 0.4707 0.5895 0.9464 0.069(7) Uiso 0.4627(9) 1 calc R U P C 2
H742 H 0.4900 0.6177 0.9925 0.069(7) Uiso 0.4627(9) 1 calc R U P C 2
H743 H 0.4439 0.5642 1.0005 0.069(7) Uiso 0.4627(9) 1 calc R U P C 2
C748 C 0.3352(9) 0.6166(10) 0.9709(7) 0.063(3) Uani 0.4627(9) 1 d D . P C 2
H744 H 0.3479 0.6036 0.9371 0.069(7) Uiso 0.4627(9) 1 calc R U P C 2
H745 H 0.3235 0.5828 0.9928 0.069(7) Uiso 0.4627(9) 1 calc R U P C 2
H746 H 0.2969 0.6461 0.9737 0.069(7) Uiso 0.4627(9) 1 calc R U P C 2
C749 C 0.3665(11) 0.6613(9) 1.0377(6) 0.063(3) Uani 0.4627(9) 1 d D . P C 2
H747 H 0.3270 0.6893 1.0388 0.069(7) Uiso 0.4627(9) 1 calc R U P C 2
H748 H 0.3546 0.6263 1.0580 0.069(7) Uiso 0.4627(9) 1 calc R U P C 2
H749 H 0.4007 0.6798 1.0500 0.069(7) Uiso 0.4627(9) 1 calc R U P C 2
S72 S 0.67842(9) 0.78152(8) 0.79217(7) 0.0357(5) Uani 1 1 d . . . . .
N721 N 0.5667(3) 0.7782(3) 0.9255(2) 0.0341(15) Uani 1 1 d . . . . .
N722 N 0.5904(2) 0.7716(2) 0.87664(18) 0.0207(11) Uani 1 1 d . . . . .
C723 C 0.6449(3) 0.7960(3) 0.8521(3) 0.0319(17) Uani 1 1 d . . . . .
C724 C 0.6736(4) 0.8357(4) 0.8780(4) 0.055(3) Uani 1 1 d . . . . .
H784 H 0.7082 0.8579 0.8610 0.050(11) Uiso 1 1 calc R U . . .
C725 C 0.6519(4) 0.8417(4) 0.9262(4) 0.058(3) Uani 1 1 d . . . . .
H785 H 0.6728 0.8659 0.9442 0.050(11) Uiso 1 1 calc R U . . .
C726 C 0.5963(4) 0.8108(4) 0.9500(3) 0.048(2) Uani 1 1 d D . . . .
C720 C 0.5722(8) 0.8180(7) 1.0051(4) 0.074(2) Uani 0.779(7) 1 d . . P G 1
C727 C 0.5519(7) 0.8829(6) 1.0157(4) 0.074(2) Uani 0.779(7) 1 d . . P G 1
H721 H 0.5152 0.8970 0.9993 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H722 H 0.5376 0.8875 1.0511 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H723 H 0.5899 0.9058 1.0036 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
C728 C 0.5126(7) 0.7816(7) 1.0201(4) 0.074(2) Uani 0.779(7) 1 d . . P G 1
H724 H 0.4772 0.7970 1.0028 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H725 H 0.5262 0.7405 1.0116 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H726 H 0.4961 0.7839 1.0554 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
C729 C 0.6286(7) 0.7967(7) 1.0304(4) 0.074(2) Uani 0.779(7) 1 d . . P G 1
H727 H 0.6418 0.7550 1.0236 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H728 H 0.6665 0.8197 1.0183 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H729 H 0.6142 0.8014 1.0658 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
C750 C 0.5533(12) 0.8062(9) 1.0019(6) 0.074(2) Uani 0.221(7) 1 d D . P G 2
C757 C 0.4787(14) 0.8234(19) 1.0077(12) 0.074(2) Uani 0.221(7) 1 d D . P G 2
H751 H 0.4608 0.8015 0.9847 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
H752 H 0.4566 0.8139 1.0412 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
H753 H 0.4710 0.8657 1.0009 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
C758 C 0.5649(18) 0.7443(12) 1.0234(9) 0.074(2) Uani 0.221(7) 1 d D . P G 2
H754 H 0.5490 0.7159 1.0041 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
H755 H 0.6126 0.7347 1.0225 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
H756 H 0.5408 0.7424 1.0573 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
C759 C 0.5817(17) 0.840(2) 1.0376(14) 0.074(2) Uani 0.221(7) 1 d D . P G 2
H757 H 0.5780 0.8821 1.0288 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
H758 H 0.5567 0.8336 1.0709 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
H759 H 0.6285 0.8260 1.0360 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
S73 S 0.51161(8) 0.64634(8) 0.78286(6) 0.0261(4) Uani 1 1 d . . . . .
N731 N 0.6102(3) 0.6530(3) 0.89079(19) 0.0244(12) Uani 1 1 d . . . . .
N732 N 0.5745(2) 0.6676(2) 0.85531(18) 0.0182(11) Uani 1 1 d . . . . .
C733 C 0.5550(3) 0.6274(3) 0.8279(2) 0.0208(13) Uani 1 1 d . . . . .
C734 C 0.5744(4) 0.5669(3) 0.8385(2) 0.0340(17) Uani 1 1 d . . . . .
H794 H 0.5630 0.5368 0.8202 0.050(11) Uiso 1 1 calc R U . . .
C735 C 0.6086(4) 0.5526(3) 0.8742(3) 0.0377(18) Uani 1 1 d . . . . .
H795 H 0.6206 0.5125 0.8819 0.050(11) Uiso 1 1 calc R U . . .
C736 C 0.6264(3) 0.5981(3) 0.9003(2) 0.0280(15) Uani 1 1 d . . . . .
C730 C 0.6670(3) 0.5846(3) 0.9400(2) 0.042(2) Uani 1 1 d D . . . .
C737 C 0.6342(6) 0.5421(5) 0.9789(4) 0.059(2) Uani 0.779(7) 1 d D . P G 1
H731 H 0.6614 0.5343 1.0039 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H732 H 0.5899 0.5596 0.9940 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H733 H 0.6300 0.5052 0.9637 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
C738 C 0.7391(4) 0.5661(5) 0.9172(4) 0.059(2) Uani 0.779(7) 1 d D . P G 1
H734 H 0.7648 0.5575 0.9432 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H735 H 0.7413 0.5308 0.8981 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H736 H 0.7577 0.5981 0.8958 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
C739 C 0.6724(7) 0.6408(4) 0.9662(4) 0.059(2) Uani 0.779(7) 1 d D . P G 1
H737 H 0.6987 0.6314 0.9917 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H738 H 0.6942 0.6693 0.9425 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
H739 H 0.6279 0.6577 0.9811 0.069(7) Uiso 0.779(7) 1 calc R U P G 1
C767 C 0.6132(12) 0.5746(15) 0.9847(8) 0.059(2) Uani 0.221(7) 1 d D . P G 2
H761 H 0.5848 0.5455 0.9776 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
H762 H 0.6339 0.5602 1.0123 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
H763 H 0.5862 0.6118 0.9932 0.069(7) Uiso 0.221(7) 1 calc R U P G 2
C768 C 0.7054(14) 0.5261(8) 0.9238(12) 0.059(2) Uani 0.221(7) 1 d D . P G 2
H764 H 0.7199 0.5238 0.8882 0.069(7) Uiso 0.221(7) 1 d R U P G 2
H765 H 0.6777 0.4939 0.9358 0.069(7) Uiso 0.221(7) 1 d R U P G 2
H766 H 0.7444 0.5225 0.9392 0.069(7) Uiso 0.221(7) 1 d R U P G 2
C769 C 0.7129(13) 0.6292(11) 0.9484(12) 0.059(2) Uani 0.221(7) 1 d D . P G 2
H767 H 0.7597 0.6162 0.9484 0.069(7) Uiso 0.221(7) 1 d R U P G 2
H768 H 0.6927 0.6477 0.9795 0.069(7) Uiso 0.221(7) 1 d R U P G 2
H769 H 0.7100 0.6578 0.9214 0.069(7) Uiso 0.221(7) 1 d R U P G 2
B8 B 0.7170(4) 0.5064(3) 0.7277(3) 0.0275(17) Uani 1 1 d D . . . .
H8 H 0.673(2) 0.536(2) 0.741(2) 0.014(6) Uiso 1 1 d D U . . .
S81 S 0.7347(2) 0.6159(2) 0.78331(16) 0.0266(10) Uani 0.5373(9) 1 d . . P C 1
N811 N 0.8200(7) 0.5104(7) 0.6755(6) 0.0272(13) Uani 0.5373(9) 1 d . . P C 1
N812 N 0.7764(8) 0.5417(7) 0.7126(6) 0.0272(13) Uani 0.5373(9) 1 d . . P C 1
C813 C 0.7908(7) 0.5870(6) 0.7353(5) 0.0272(13) Uani 0.5373(9) 1 d . . P C 1
C814 C 0.8523(7) 0.6067(6) 0.7206(5) 0.0272(13) Uani 0.5373(9) 1 d . . P C 1
H874 H 0.8637 0.6394 0.7359 0.050(11) Uiso 0.5373(9) 1 calc R U P C 1
C815 C 0.8978(7) 0.5792(6) 0.6838(5) 0.0272(13) Uani 0.5373(9) 1 d . . P C 1
H875 H 0.9403 0.5932 0.6731 0.050(11) Uiso 0.5373(9) 1 calc R U P C 1
C816 C 0.8803(8) 0.5291(8) 0.6616(6) 0.0272(13) Uani 0.5373(9) 1 d . . P C 1
C810 C 0.9299(10) 0.4969(11) 0.6223(8) 0.0462(15) Uani 0.5373(9) 1 d . . P C 1
C817 C 0.9501(8) 0.5404(8) 0.5783(6) 0.0462(15) Uani 0.5373(9) 1 d . . P C 1
H811 H 0.9824 0.5199 0.5525 0.067(13) Uiso 0.5373(9) 1 calc R U P C 1
H812 H 0.9106 0.5555 0.5654 0.067(13) Uiso 0.5373(9) 1 calc R U P C 1
H813 H 0.9701 0.5734 0.5892 0.067(13) Uiso 0.5373(9) 1 calc R U P C 1
C818 C 0.9940(11) 0.4690(10) 0.6387(7) 0.0462(15) Uani 0.5373(9) 1 d . . P C 1
H814 H 1.0233 0.4490 0.6111 0.067(13) Uiso 0.5373(9) 1 calc R U P C 1
H815 H 1.0170 0.4999 0.6497 0.067(13) Uiso 0.5373(9) 1 calc R U P C 1
H816 H 0.9823 0.4405 0.6656 0.067(13) Uiso 0.5373(9) 1 calc R U P C 1
C819 C 0.8962(9) 0.4441(8) 0.6069(6) 0.0462(15) Uani 0.5373(9) 1 d . . P C 1
H817 H 0.9275 0.4223 0.5813 0.067(13) Uiso 0.5373(9) 1 calc R U P C 1
H818 H 0.8836 0.4178 0.6353 0.067(13) Uiso 0.5373(9) 1 calc R U P C 1
H819 H 0.8564 0.4591 0.5943 0.067(13) Uiso 0.5373(9) 1 calc R U P C 1
S811 S 0.7500(3) 0.5998(3) 0.7999(2) 0.0356(13) Uani 0.4627(9) 1 d . . P C 2
N841 N 0.8352(9) 0.5150(8) 0.6793(7) 0.0272(13) Uani 0.4627(9) 1 d . . P C 2
N842 N 0.7891(10) 0.5327(8) 0.7180(7) 0.0272(13) Uani 0.4627(9) 1 d . . P C 2
C843 C 0.8059(8) 0.5711(7) 0.7478(6) 0.0272(13) Uani 0.4627(9) 1 d . . P C 2
C844 C 0.8706(8) 0.5891(7) 0.7398(6) 0.0272(13) Uani 0.4627(9) 1 d . . P C 2
H804 H 0.8806 0.6179 0.7601 0.050(11) Uiso 0.4627(9) 1 calc R U P C 2
C845 C 0.9172(8) 0.5666(7) 0.7048(6) 0.0272(13) Uani 0.4627(9) 1 d . . P C 2
H805 H 0.9624 0.5743 0.7016 0.050(11) Uiso 0.4627(9) 1 calc R U P C 2
C846 C 0.8948(9) 0.5276(9) 0.6695(7) 0.0272(13) Uani 0.4627(9) 1 d D . P C 2
C840 C 0.9386(8) 0.5007(10) 0.6230(7) 0.0462(15) Uani 0.4627(9) 1 d D . P C 2
C847 C 0.9743(10) 0.5497(8) 0.5930(6) 0.0462(15) Uani 0.4627(9) 1 d D . P C 2
H841 H 0.9970 0.5706 0.6139 0.067(13) Uiso 0.4627(9) 1 calc R U P C 2
H842 H 1.0070 0.5328 0.5657 0.067(13) Uiso 0.4627(9) 1 calc R U P C 2
H843 H 0.9418 0.5774 0.5803 0.067(13) Uiso 0.4627(9) 1 calc R U P C 2
C848 C 0.9868(12) 0.4630(10) 0.6492(8) 0.0462(15) Uani 0.4627(9) 1 d D . P C 2
H844 H 1.0091 0.4884 0.6668 0.067(13) Uiso 0.4627(9) 1 calc R U P C 2
H845 H 0.9622 0.4356 0.6724 0.067(13) Uiso 0.4627(9) 1 calc R U P C 2
H846 H 1.0200 0.4406 0.6251 0.067(13) Uiso 0.4627(9) 1 calc R U P C 2
C849 C 0.9013(10) 0.4649(9) 0.5944(7) 0.0462(15) Uani 0.4627(9) 1 d D . P C 2
H847 H 0.8712 0.4916 0.5784 0.067(13) Uiso 0.4627(9) 1 calc R U P C 2
H848 H 0.9332 0.4426 0.5695 0.067(13) Uiso 0.4627(9) 1 calc R U P C 2
H849 H 0.8754 0.4376 0.6168 0.067(13) Uiso 0.4627(9) 1 calc R U P C 2
S82 S 0.66914(11) 0.56946(8) 0.63748(7) 0.0382(5) Uani 1 1 d . . . . .
N821 N 0.7327(3) 0.4141(3) 0.68678(19) 0.0282(13) Uani 1 1 d . . . . .
N822 N 0.7121(3) 0.4709(3) 0.6829(2) 0.0312(14) Uani 1 1 d . . . . .
C823 C 0.6877(4) 0.4962(3) 0.6448(2) 0.0319(17) Uani 1 1 d . . . . .
C824 C 0.6767(4) 0.4558(3) 0.6095(3) 0.0328(17) Uani 1 1 d . . . . .
H884 H 0.6569 0.4705 0.5828 0.050(11) Uiso 1 1 calc R U . . .
C825 C 0.6938(4) 0.3986(3) 0.6138(3) 0.0385(19) Uani 1 1 d . . . . .
H885 H 0.6851 0.3719 0.5912 0.050(11) Uiso 1 1 calc R U . . .
C826 C 0.7260(4) 0.3781(3) 0.6535(2) 0.0304(16) Uani 1 1 d . . . . .
C820 C 0.7500(4) 0.3137(3) 0.6597(3) 0.0329(17) Uani 1 1 d . . . . .
C827 C 0.6885(4) 0.2787(3) 0.6756(3) 0.0414(19) Uani 1 1 d . . . . .
H821 H 0.7029 0.2369 0.6799 0.040(7) Uiso 1 1 calc R U . . .
H822 H 0.6624 0.2935 0.7067 0.040(7) Uiso 1 1 calc R U . . .
H823 H 0.6611 0.2834 0.6505 0.040(7) Uiso 1 1 calc R U . . .
C828 C 0.7932(5) 0.2899(4) 0.6122(3) 0.049(2) Uani 1 1 d . . . . .
H824 H 0.8079 0.2483 0.6172 0.040(7) Uiso 1 1 calc R U . . .
H825 H 0.7672 0.2937 0.5861 0.040(7) Uiso 1 1 calc R U . . .
H826 H 0.8321 0.3124 0.6028 0.040(7) Uiso 1 1 calc R U . . .
C829 C 0.7915(4) 0.3054(3) 0.7000(3) 0.043(2) Uani 1 1 d . . . . .
H827 H 0.8066 0.2636 0.7035 0.040(7) Uiso 1 1 calc R U . . .
H828 H 0.8303 0.3283 0.6911 0.040(7) Uiso 1 1 calc R U . . .
H829 H 0.7644 0.3191 0.7310 0.040(7) Uiso 1 1 calc R U . . .
S83 S 0.59964(9) 0.43145(8) 0.77380(6) 0.0281(4) Uani 1 1 d . . . . .
N831 N 0.7839(3) 0.4553(3) 0.7839(2) 0.0325(14) Uani 1 1 d . . . . .
N832 N 0.7230(3) 0.4612(2) 0.77151(19) 0.0258(13) Uani 1 1 d . . . . .
C833 C 0.6723(3) 0.4294(3) 0.7941(2) 0.0248(15) Uani 1 1 d . . . . .
C834 C 0.6846(4) 0.3921(3) 0.8341(2) 0.0306(16) Uani 1 1 d . . . . .
H894 H 0.6504 0.3699 0.8516 0.050(11) Uiso 1 1 calc R U . . .
C835 C 0.7438(3) 0.3880(3) 0.8476(3) 0.0305(16) Uani 1 1 d . . . . .
H895 H 0.7513 0.3638 0.8750 0.050(11) Uiso 1 1 calc R U . . .
C836 C 0.7951(3) 0.4200(3) 0.8207(2) 0.0319(18) Uani 1 1 d D . . . .
C830 C 0.8657(4) 0.4101(5) 0.8323(5) 0.0432(15) Uani 0.614(13) 1 d D . P H 1
C837 C 0.9141(7) 0.3838(8) 0.7884(7) 0.0432(15) Uani 0.614(13) 1 d D . P H 1
H831 H 0.9006 0.3456 0.7816 0.044(10) Uiso 0.614(13) 1 calc R U P H 1
H832 H 0.9138 0.4104 0.7598 0.044(10) Uiso 0.614(13) 1 calc R U P H 1
H833 H 0.9590 0.3786 0.7956 0.044(10) Uiso 0.614(13) 1 calc R U P H 1
C838 C 0.8741(7) 0.3687(7) 0.8756(4) 0.0432(15) Uani 0.614(13) 1 d D . P H 1
H834 H 0.8440 0.3833 0.9052 0.044(10) Uiso 0.614(13) 1 calc R U P H 1
H835 H 0.8636 0.3292 0.8692 0.044(10) Uiso 0.614(13) 1 calc R U P H 1
H836 H 0.9201 0.3668 0.8804 0.044(10) Uiso 0.614(13) 1 calc R U P H 1
C839 C 0.8872(7) 0.4695(5) 0.8425(6) 0.0432(15) Uani 0.614(13) 1 d D . P H 1
H837 H 0.8563 0.4867 0.8707 0.044(10) Uiso 0.614(13) 1 calc R U P H 1
H838 H 0.9321 0.4641 0.8496 0.044(10) Uiso 0.614(13) 1 calc R U P H 1
H839 H 0.8869 0.4959 0.8138 0.044(10) Uiso 0.614(13) 1 calc R U P H 1
C860 C 0.8686(4) 0.4203(8) 0.8247(7) 0.0432(15) Uani 0.386(13) 1 d D . P H 2
C867 C 0.9016(12) 0.3738(12) 0.7880(12) 0.0432(15) Uani 0.386(13) 1 d D . P H 2
H861 H 0.9001 0.3889 0.7547 0.044(10) Uiso 0.386(13) 1 calc R U P H 2
H862 H 0.9480 0.3643 0.7912 0.044(10) Uiso 0.386(13) 1 calc R U P H 2
H863 H 0.8779 0.3382 0.7945 0.044(10) Uiso 0.386(13) 1 calc R U P H 2
C868 C 0.8697(11) 0.3988(11) 0.8770(6) 0.0432(15) Uani 0.386(13) 1 d D . P H 2
H864 H 0.8482 0.4296 0.8996 0.044(10) Uiso 0.386(13) 1 calc R U P H 2
H865 H 0.8458 0.3634 0.8842 0.044(10) Uiso 0.386(13) 1 calc R U P H 2
H866 H 0.9159 0.3895 0.8809 0.044(10) Uiso 0.386(13) 1 calc R U P H 2
C869 C 0.8945(10) 0.4804(8) 0.8109(9) 0.0432(15) Uani 0.386(13) 1 d D . P H 2
H867 H 0.8919 0.4905 0.7767 0.044(10) Uiso 0.386(13) 1 calc R U P H 2
H868 H 0.8674 0.5101 0.8322 0.044(10) Uiso 0.386(13) 1 calc R U P H 2
H869 H 0.9408 0.4790 0.8149 0.044(10) Uiso 0.386(13) 1 calc R U P H 2
O91 O 0.9643(3) 0.7585(3) 0.3399(2) 0.0586(14) Uani 1 1 d D . . . .
H91 H 0.9796 0.7803 0.3575 0.064 Uiso 1 1 calc R U . . .
C91 C 1.0111(5) 0.7120(4) 0.3247(3) 0.0586(14) Uani 1 1 d D . . . .
H911 H 1.0446 0.7253 0.2974 0.064 Uiso 1 1 calc R U . . .
H912 H 0.9891 0.6801 0.3140 0.064 Uiso 1 1 calc R U . . .
H913 H 1.0326 0.6975 0.3519 0.064 Uiso 1 1 calc R U . . .
O92 O 1.0267(3) 0.8512(3) 0.3604(2) 0.0522(13) Uani 1 1 d D . . . .
H92 H 1.0523 0.8672 0.3374 0.057 Uiso 1 1 calc R U . . .
C92 C 1.0042(5) 0.8917(4) 0.3984(3) 0.0522(13) Uani 1 1 d D . . . .
H921 H 0.9667 0.8768 0.4215 0.057 Uiso 1 1 calc R U . . .
H922 H 0.9899 0.9299 0.3845 0.057 Uiso 1 1 calc R U . . .
H923 H 1.0404 0.8964 0.4156 0.057 Uiso 1 1 calc R U . . .
O93 O 0.8321(4) 0.9644(4) 0.3932(3) 0.085(2) Uani 1 1 d D . . . .
H93 H 0.8681 0.9698 0.3740 0.094 Uiso 1 1 calc R U . . .
C93 C 0.8166(6) 0.9081(5) 0.3890(4) 0.085(2) Uani 1 1 d D . . . .
H931 H 0.8570 0.8809 0.3860 0.094 Uiso 1 1 calc R U . . .
H932 H 0.7970 0.9060 0.3599 0.094 Uiso 1 1 calc R U . . .
H933 H 0.7845 0.8970 0.4181 0.094 Uiso 1 1 calc R U . . .
O94 O 0.8346(4) 0.7016(4) 0.8188(3) 0.083(2) Uani 1 1 d D . . . .
H94 H 0.8054 0.6812 0.8130 0.091 Uiso 1 1 calc R U . . .
C94 C 0.8122(5) 0.7285(6) 0.8624(4) 0.083(2) Uani 1 1 d D . . . .
H941 H 0.8037 0.6986 0.8887 0.091 Uiso 1 1 calc R U . . .
H942 H 0.7710 0.7534 0.8611 0.091 Uiso 1 1 calc R U . . .
H943 H 0.8460 0.7529 0.8689 0.091 Uiso 1 1 calc R U . . .
O951 O 0.3142(7) 0.2599(7) 0.8798(5) 0.0747(12) Uiso 0.5 1 d D U P I 1
H951 H 0.3553 0.2610 0.8697 0.090 Uiso 0.5 1 calc R U P I 1
C951 C 0.2857(11) 0.2448(10) 0.8423(7) 0.0747(12) Uiso 0.5 1 d D U P I 1
H953 H 0.2979 0.2030 0.8354 0.090 Uiso 0.5 1 calc R U P I 1
H954 H 0.3016 0.2687 0.8129 0.090 Uiso 0.5 1 calc R U P I 1
H955 H 0.2373 0.2519 0.8516 0.090 Uiso 0.5 1 calc R U P I 1
O961 O 0.4531(7) 0.2626(7) 0.8396(5) 0.0747(12) Uiso 0.5 1 d D U P J 1
H961 H 0.4752 0.2854 0.8514 0.090 Uiso 0.5 1 calc R U P J 1
C961 C 0.4923(11) 0.2125(9) 0.8252(8) 0.0747(12) Uiso 0.5 1 d D U P J 1
H963 H 0.5222 0.2203 0.7941 0.090 Uiso 0.5 1 calc R U P J 1
H964 H 0.4643 0.1816 0.8212 0.090 Uiso 0.5 1 calc R U P J 1
H965 H 0.5186 0.1997 0.8501 0.090 Uiso 0.5 1 calc R U P J 1
O971 O 0.8308(7) 0.7480(7) 0.3888(5) 0.0747(12) Uiso 0.5 1 d D U P K 1
H971 H 0.8704 0.7531 0.3763 0.090 Uiso 0.5 1 calc R U P K 1
C971 C 0.7961(11) 0.7456(11) 0.3534(7) 0.0747(12) Uiso 0.5 1 d D U P K 1
H973 H 0.8069 0.7073 0.3379 0.090 Uiso 0.5 1 calc R U P K 1
H974 H 0.8075 0.7770 0.3289 0.090 Uiso 0.5 1 calc R U P K 1
H975 H 0.7484 0.7507 0.3674 0.090 Uiso 0.5 1 calc R U P K 1
O981 O 0.3732(7) 0.4908(7) 0.8820(5) 0.0747(12) Uiso 0.5 1 d D U P L 1
H981 H 0.3509 0.5221 0.8756 0.090 Uiso 0.5 1 calc R U P L 1
C981 C 0.4364(9) 0.5032(10) 0.8852(8) 0.0747(12) Uiso 0.5 1 d D U P L 1
H983 H 0.4349 0.5224 0.9161 0.090 Uiso 0.5 1 calc R U P L 1
H984 H 0.4536 0.5294 0.8577 0.090 Uiso 0.5 1 calc R U P L 1
H985 H 0.4655 0.4664 0.8839 0.090 Uiso 0.5 1 calc R U P L 1
O952 O 0.3182(7) 0.4535(7) 0.8907(5) 0.0747(12) Uiso 0.5 1 d D U P M 2
H952 H 0.3296 0.4702 0.9135 0.090 Uiso 0.5 1 calc R U P M 2
C952 C 0.2848(11) 0.4073(9) 0.9091(8) 0.0747(12) Uiso 0.5 1 d D U P M 2
H956 H 0.3060 0.3870 0.9346 0.090 Uiso 0.5 1 calc R U P M 2
H957 H 0.2853 0.3801 0.8829 0.090 Uiso 0.5 1 calc R U P M 2
H958 H 0.2387 0.4211 0.9233 0.090 Uiso 0.5 1 calc R U P M 2
O962 O 0.5255(7) 0.3478(7) 0.8556(5) 0.0747(12) Uiso 0.5 1 d D U P N 2
H962 H 0.5150 0.3141 0.8658 0.090 Uiso 0.5 1 calc R U P N 2
C962 C 0.5027(11) 0.3870(10) 0.8913(7) 0.0747(12) Uiso 0.5 1 d D U P N 2
H966 H 0.5343 0.3860 0.9134 0.090 Uiso 0.5 1 calc R U P N 2
H967 H 0.4595 0.3768 0.9097 0.090 Uiso 0.5 1 calc R U P N 2
H968 H 0.4977 0.4266 0.8766 0.090 Uiso 0.5 1 calc R U P N 2
O972 O 0.6586(7) 0.7989(7) 0.6775(5) 0.0747(12) Uiso 0.5 1 d D U P O 2
H972 H 0.6745 0.7792 0.6993 0.090 Uiso 0.5 1 calc R U P O 2
C972 C 0.6792(11) 0.7716(10) 0.6337(7) 0.0747(12) Uiso 0.5 1 d D U P O 2
H976 H 0.6882 0.8013 0.6073 0.090 Uiso 0.5 1 calc R U P O 2
H977 H 0.6444 0.7481 0.6278 0.090 Uiso 0.5 1 calc R U P O 2
H978 H 0.7199 0.7458 0.6348 0.090 Uiso 0.5 1 calc R U P O 2
O982 O 0.3226(7) 0.7602(7) 0.8284(5) 0.0747(12) Uiso 0.5 1 d D U P C 2
H982 H 0.3248 0.7890 0.8454 0.090 Uiso 0.5 1 calc R U P C 2
C982 C 0.3189(11) 0.7096(9) 0.8576(7) 0.0747(12) Uiso 0.5 1 d D U P C 2
H986 H 0.2925 0.7189 0.8901 0.090 Uiso 0.5 1 calc R U P C 2
H987 H 0.3638 0.6936 0.8608 0.090 Uiso 0.5 1 calc R U P C 2
H988 H 0.2977 0.6805 0.8427 0.090 Uiso 0.5 1 calc R U P C 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S22 Tl1 S32 62.99(4) . .
S22 Tl1 S42 79.17(5) . .
S32 Tl1 S42 99.59(4) . .
S22 Tl1 S12 102.06(5) . .
S32 Tl1 S12 72.88(4) . .
S42 Tl1 S12 170.31(4) . .
S22 Tl1 S11 96.76(4) . .
S32 Tl1 S11 155.87(4) . .
S42 Tl1 S11 88.42(4) . .
S12 Tl1 S11 100.91(4) . .
S13 Tl2 S21 86.98(9) . .
S13 Tl2 S211 76.98(12) . .
S13 Tl2 S63 82.84(5) . .
S21 Tl2 S63 68.79(12) . .
S211 Tl2 S63 66.10(15) . .
S13 Tl2 S22 90.10(4) . .
S21 Tl2 S22 98.34(12) . .
S211 Tl2 S22 100.05(15) . .
S63 Tl2 S22 165.53(4) . .
S13 Tl2 S12 92.45(4) . .
S21 Tl2 S12 168.38(12) . .
S211 Tl2 S12 162.92(13) . .
S63 Tl2 S12 99.62(4) . .
S22 Tl2 S12 93.26(4) . .
S13 Tl2 S32 137.69(4) . .
S21 Tl2 S32 119.75(10) . .
S211 Tl2 S32 128.96(12) . .
S63 Tl2 S32 135.41(4) . .
S22 Tl2 S32 56.22(4) . .
S12 Tl2 S32 67.64(4) . .
O94 Tl3 S31 125.01(14) 1_455 .
O94 Tl3 S23 89.58(19) 1_455 .
S31 Tl3 S23 83.67(5) . .
O94 Tl3 S22 98.36(14) 1_455 .
S31 Tl3 S22 135.61(6) . .
S23 Tl3 S22 107.94(4) . .
O94 Tl3 S32 115.43(19) 1_455 .
S31 Tl3 S32 90.07(5) . .
S23 Tl3 S32 152.64(4) . .
S22 Tl3 S32 59.77(4) . .
O94 Tl3 Tl41 56.96(19) 1_455 .
S31 Tl3 Tl41 122.96(11) . .
S23 Tl3 Tl41 144.78(8) . .
S22 Tl3 Tl41 70.61(10) . .
S32 Tl3 Tl41 58.47(6) . .
O94 Tl3 Tl4 58.10(19) 1_455 .
S31 Tl3 Tl4 115.63(5) . .
S23 Tl3 Tl4 147.58(3) . .
S22 Tl3 Tl4 77.24(3) . .
S32 Tl3 Tl4 57.94(3) . .
S41 Tl4 S72 81.25(6) . 1_455
S41 Tl4 S33 77.20(10) . .
S72 Tl4 S33 68.44(9) 1_455 .
S41 Tl4 S32 108.03(5) . .
S72 Tl4 S32 165.58(5) 1_455 .
S33 Tl4 S32 102.24(9) . .
S41 Tl4 S42 101.23(4) . .
S72 Tl4 S42 102.79(5) 1_455 .
S33 Tl4 S42 171.20(9) . .
S32 Tl4 S42 86.50(4) . .
S41 Tl4 Tl3 148.82(5) . .
S72 Tl4 Tl3 113.41(4) 1_455 .
S33 Tl4 Tl3 82.93(9) . .
S32 Tl4 Tl3 53.16(3) . .
S42 Tl4 Tl3 101.86(4) . .
S42 Tl41 S72 109.45(12) . 1_455
S42 Tl41 S41 102.31(10) . .
S72 Tl41 S41 73.60(13) 1_455 .
S42 Tl41 S32 94.34(13) . .
S72 Tl41 S32 156.2(2) 1_455 .
S41 Tl41 S32 100.74(14) . .
S42 Tl41 S331 173.14(15) . .
S72 Tl41 S331 63.85(14) 1_455 .
S41 Tl41 S331 77.64(19) . .
S32 Tl41 S331 92.39(15) . .
S42 Tl41 Tl3 113.85(19) . .
S72 Tl41 Tl3 113.41(10) 1_455 .
S41 Tl41 Tl3 136.45(18) . .
S32 Tl41 Tl3 54.74(6) . .
S331 Tl41 Tl3 69.29(12) . .
N122 B1 N132 106.0(5) . .
N122 B1 N112 109.9(5) . .
N132 B1 N112 107.0(5) . .
N122 B1 H1 115(3) . .
N132 B1 H1 111(3) . .
N112 B1 H1 108(3) . .
C113 S11 Tl1 122.9(2) . .
C116 N111 N112 120.0(6) . .
N111 N112 C113 123.9(5) . .
N111 N112 B1 113.4(5) . .
C113 N112 B1 122.8(5) . .
N112 C113 C114 114.6(6) . .
N112 C113 S11 123.7(5) . .
C114 C113 S11 121.7(5) . .
C115 C114 C113 123.0(6) . .
C115 C114 H174 118.5 . .
C113 C114 H174 118.5 . .
C114 C115 C116 117.5(6) . .
C114 C115 H175 121.3 . .
C116 C115 H175 121.3 . .
N111 C116 C115 121.0(6) . .
N111 C116 C110 115.2(6) . .
C115 C116 C110 123.7(6) . .
C117 C110 C118 114.6(13) . .
C147 C110 C148 114.5(12) . .
C147 C110 C149 106.5(13) . .
C148 C110 C149 106.8(14) . .
C117 C110 C119 105.2(13) . .
C118 C110 C119 110.4(12) . .
C117 C110 C116 107.3(10) . .
C147 C110 C116 112.5(10) . .
C118 C110 C116 108.2(9) . .
C148 C110 C116 106.5(10) . .
C149 C110 C116 109.8(9) . .
C119 C110 C116 111.0(9) . .
C110 C117 H111 109.5 . .
C110 C117 H112 109.5 . .
H111 C117 H112 109.5 . .
C110 C117 H113 109.5 . .
H111 C117 H113 109.5 . .
H112 C117 H113 109.5 . .
C110 C118 H114 109.5 . .
C110 C118 H115 109.5 . .
H114 C118 H115 109.5 . .
C110 C118 H116 109.5 . .
H114 C118 H116 109.5 . .
H115 C118 H116 109.5 . .
C110 C119 H117 109.5 . .
C110 C119 H118 109.5 . .
H117 C119 H118 109.5 . .
C110 C119 H119 109.5 . .
H117 C119 H119 109.5 . .
H118 C119 H119 109.5 . .
C110 C147 H141 109.5 . .
C110 C147 H142 109.5 . .
H141 C147 H142 109.5 . .
C110 C147 H143 109.5 . .
H141 C147 H143 109.5 . .
H142 C147 H143 109.5 . .
C110 C148 H144 109.5 . .
C110 C148 H145 109.5 . .
H144 C148 H145 109.5 . .
C110 C148 H146 109.5 . .
H144 C148 H146 109.5 . .
H145 C148 H146 109.5 . .
C110 C149 H147 109.5 . .
C110 C149 H148 109.5 . .
H147 C149 H148 109.5 . .
C110 C149 H149 109.5 . .
H147 C149 H149 109.5 . .
H148 C149 H149 109.5 . .
C123 S12 Tl1 77.6(2) . .
C123 S12 Tl2 132.8(2) . .
Tl1 S12 Tl2 79.59(4) . .
C126 N121 N122 119.0(5) . .
C123 N122 N121 123.0(5) . .
C123 N122 B1 123.2(5) . .
N121 N122 B1 113.7(5) . .
N122 C123 C124 116.6(6) . .
N122 C123 S12 122.5(5) . .
C124 C123 S12 120.8(5) . .
C125 C124 C123 121.9(6) . .
C125 C124 H184 119.1 . .
C123 C124 H184 119.1 . .
C124 C125 C126 117.6(7) . .
C124 C125 H185 121.2 . .
C126 C125 H185 121.2 . .
N121 C126 C125 121.7(6) . .
N121 C126 C120 117.6(6) . .
C125 C126 C120 120.7(6) . .
C129 C120 C128 110.3(7) . .
C129 C120 C126 107.5(6) . .
C128 C120 C126 109.5(6) . .
C129 C120 C127 109.3(6) . .
C128 C120 C127 110.1(7) . .
C126 C120 C127 110.0(6) . .
C120 C127 H121 109.5 . .
C120 C127 H122 109.5 . .
H121 C127 H122 109.5 . .
C120 C127 H123 109.5 . .
H121 C127 H123 109.5 . .
H122 C127 H123 109.5 . .
C120 C128 H124 109.5 . .
C120 C128 H125 109.5 . .
H124 C128 H125 109.5 . .
C120 C128 H126 109.5 . .
H124 C128 H126 109.5 . .
H125 C128 H126 109.5 . .
C120 C129 H127 109.5 . .
C120 C129 H128 109.5 . .
H127 C129 H128 109.5 . .
C120 C129 H129 109.5 . .
H127 C129 H129 109.5 . .
H128 C129 H129 109.5 . .
C133 S13 Tl2 95.2(2) . .
C136 N131 N132 120.4(6) . .
C133 N132 N131 122.1(5) . .
C133 N132 B1 125.5(5) . .
N131 N132 B1 112.2(5) . .
N132 C133 C134 118.7(6) . .
N132 C133 S13 121.5(5) . .
C134 C133 S13 119.9(5) . .
C135 C134 C133 117.7(6) . .
C135 C134 H194 121.1 . .
C133 C134 H194 121.1 . .
C134 C135 C136 120.9(6) . .
C134 C135 H195 119.6 . .
C136 C135 H195 119.6 . .
N131 C136 C135 120.0(6) . .
N131 C136 C130 117.1(6) . .
C135 C136 C130 122.9(6) . .
C137 C130 C136 109.2(6) . .
C137 C130 C139 109.3(7) . .
C136 C130 C139 111.1(6) . .
C137 C130 C138 109.9(6) . .
C136 C130 C138 108.1(6) . .
C139 C130 C138 109.2(6) . .
C130 C137 H131 109.5 . .
C130 C137 H132 109.5 . .
H131 C137 H132 109.5 . .
C130 C137 H133 109.5 . .
H131 C137 H133 109.5 . .
H132 C137 H133 109.5 . .
C130 C138 H134 109.5 . .
C130 C138 H135 109.5 . .
H134 C138 H135 109.5 . .
C130 C138 H136 109.5 . .
H134 C138 H136 109.5 . .
H135 C138 H136 109.5 . .
C130 C139 H137 109.5 . .
C130 C139 H138 109.5 . .
H137 C139 H138 109.5 . .
C130 C139 H139 109.5 . .
H137 C139 H139 109.5 . .
H138 C139 H139 109.5 . .
N212 B2 N222 110.2(5) . .
N212 B2 N232 106.7(5) . .
N222 B2 N232 107.0(5) . .
N212 B2 H2 105(3) . .
N222 B2 H2 114(3) . .
N232 B2 H2 114(3) . .
C213 S21 Tl2 131.3(4) . .
C213 S21 Tl6 109.2(3) . .
Tl2 S21 Tl6 110.7(2) . .
C213 S211 Tl2 130.5(4) . .
C213 S211 Tl61 115.9(4) . .
Tl2 S211 Tl61 113.5(2) . .
C216 N211 N212 120.3(5) . .
N211 N212 C213 122.8(6) . .
N211 N212 B2 113.4(5) . .
C213 N212 B2 123.6(5) . .
N212 C213 C214 116.2(6) . .
N212 C213 S211 124.1(6) . .
C214 C213 S211 119.0(6) . .
N212 C213 S21 121.0(6) . .
C214 C213 S21 121.6(5) . .
C215 C214 C213 120.2(6) . .
C215 C214 H274 119.9 . .
C213 C214 H274 119.9 . .
C214 C215 C216 119.1(7) . .
C214 C215 H275 120.5 . .
C216 C215 H275 120.5 . .
N211 C216 C215 120.8(6) . .
N211 C216 C210 117.6(6) . .
C215 C216 C210 121.5(6) . .
C216 C210 C218 109.5(6) . .
C216 C210 C217 110.9(6) . .
C218 C210 C217 108.6(6) . .
C216 C210 C219 108.1(6) . .
C218 C210 C219 110.0(7) . .
C217 C210 C219 109.8(6) . .
C210 C217 H211 109.5 . .
C210 C217 H212 109.5 . .
H211 C217 H212 109.5 . .
C210 C217 H213 109.5 . .
H211 C217 H213 109.5 . .
H212 C217 H213 109.5 . .
C210 C218 H214 109.5 . .
C210 C218 H215 109.5 . .
H214 C218 H215 109.5 . .
C210 C218 H216 109.5 . .
H214 C218 H216 109.5 . .
H215 C218 H216 109.5 . .
C210 C219 H217 109.5 . .
C210 C219 H218 109.5 . .
H217 C219 H218 109.5 . .
C210 C219 H219 109.5 . .
H217 C219 H219 109.5 . .
H218 C219 H219 109.5 . .
C223 S22 Tl1 115.7(2) . .
C223 S22 Tl3 122.9(2) . .
Tl1 S22 Tl3 118.73(5) . .
C223 S22 Tl2 84.4(2) . .
Tl1 S22 Tl2 85.07(4) . .
Tl3 S22 Tl2 84.49(4) . .
C226 N221 N222 118.6(5) . .
C223 N222 N221 123.5(5) . .
C223 N222 B2 121.7(5) . .
N221 N222 B2 114.4(5) . .
N222 C223 C224 117.4(5) . .
N222 C223 S22 122.5(4) . .
C224 C223 S22 120.1(5) . .
C225 C224 C223 119.3(6) . .
C225 C224 H284 120.3 . .
C223 C224 H284 120.3 . .
C224 C225 C226 119.3(6) . .
C224 C225 H285 120.4 . .
C226 C225 H285 120.4 . .
N221 C226 C225 121.9(6) . .
N221 C226 C220 115.8(6) . .
C225 C226 C220 122.4(5) . .
C229 C220 C226 111.7(5) . .
C229 C220 C227 109.1(7) . .
C226 C220 C227 109.1(5) . .
C229 C220 C228 110.1(7) . .
C226 C220 C228 107.3(6) . .
C227 C220 C228 109.4(6) . .
C220 C227 H221 109.5 . .
C220 C227 H222 109.5 . .
H221 C227 H222 109.5 . .
C220 C227 H223 109.5 . .
H221 C227 H223 109.5 . .
H222 C227 H223 109.5 . .
C220 C228 H224 109.5 . .
C220 C228 H225 109.5 . .
H224 C228 H225 109.5 . .
C220 C228 H226 109.5 . .
H224 C228 H226 109.5 . .
H225 C228 H226 109.5 . .
C220 C229 H227 109.5 . .
C220 C229 H228 109.5 . .
H227 C229 H228 109.5 . .
C220 C229 H229 109.5 . .
H227 C229 H229 109.5 . .
H228 C229 H229 109.5 . .
C233 S23 Tl3 82.4(2) . .
C236 N231 N232 119.4(5) . .
N231 N232 C233 123.6(5) . .
N231 N232 B2 114.6(5) . .
C233 N232 B2 121.7(5) . .
N232 C233 C234 116.2(5) . .
N232 C233 S23 122.5(5) . .
C234 C233 S23 121.3(5) . .
C235 C234 C233 121.1(6) . .
C235 C234 H294 119.4 . .
C233 C234 H294 119.4 . .
C234 C235 C236 117.8(6) . .
C234 C235 H295 121.1 . .
C236 C235 H295 121.1 . .
N231 C236 C235 121.8(6) . .
N231 C236 C230 116.8(6) . .
C235 C236 C230 121.4(6) . .
C238 C230 C237 108.5(7) . .
C238 C230 C236 109.2(6) . .
C237 C230 C236 110.6(6) . .
C238 C230 C239 111.3(8) . .
C237 C230 C239 109.5(6) . .
C236 C230 C239 107.7(7) . .
C230 C237 H231 109.5 . .
C230 C237 H232 109.5 . .
H231 C237 H232 109.5 . .
C230 C237 H233 109.5 . .
H231 C237 H233 109.5 . .
H232 C237 H233 109.5 . .
C230 C238 H234 109.5 . .
C230 C238 H235 109.5 . .
H234 C238 H235 109.5 . .
C230 C238 H236 109.5 . .
H234 C238 H236 109.5 . .
H235 C238 H236 109.5 . .
C230 C239 H237 109.5 . .
C230 C239 H238 109.5 . .
H237 C239 H238 109.5 . .
C230 C239 H239 109.5 . .
H237 C239 H239 109.5 . .
H238 C239 H239 109.5 . .
N332 B3 N322 109.0(5) . .
N332 B3 N312 109.9(5) . .
N322 B3 N312 104.8(5) . .
N332 B3 H3 103(3) . .
N322 B3 H3 106(3) . .
N312 B3 H3 123(3) . .
C313 S31 Tl3 102.7(3) . .
C316 N311 N312 120.4(5) . .
C313 N312 N311 123.2(5) . .
C313 N312 B3 123.5(6) . .
N311 N312 B3 113.4(5) . .
N312 C313 C314 116.4(7) . .
N312 C313 S31 123.8(5) . .
C314 C313 S31 119.8(6) . .
C315 C314 C313 120.3(7) . .
C315 C314 H374 119.9 . .
C313 C314 H374 119.9 . .
C314 C315 C316 118.7(7) . .
C314 C315 H375 120.7 . .
C316 C315 H375 120.7 . .
N311 C316 C315 120.8(6) . .
N311 C316 C310 117.8(6) . .
C315 C316 C310 121.4(6) . .
C316 C310 C319 110.5(6) . .
C316 C310 C317 109.4(6) . .
C319 C310 C317 109.1(6) . .
C316 C310 C318 108.0(6) . .
C319 C310 C318 109.0(6) . .
C317 C310 C318 110.8(6) . .
C310 C317 H311 109.5 . .
C310 C317 H312 109.5 . .
H311 C317 H312 109.5 . .
C310 C317 H313 109.5 . .
H311 C317 H313 109.5 . .
H312 C317 H313 109.5 . .
C310 C318 H314 109.5 . .
C310 C318 H315 109.5 . .
H314 C318 H315 109.5 . .
C310 C318 H316 109.5 . .
H314 C318 H316 109.5 . .
H315 C318 H316 109.5 . .
C310 C319 H317 109.5 . .
C310 C319 H318 109.5 . .
H317 C319 H318 109.5 . .
C310 C319 H319 109.5 . .
H317 C319 H319 109.5 . .
H318 C319 H319 109.5 . .
C323 S32 Tl1 106.6(2) . .
C323 S32 Tl3 120.9(2) . .
Tl1 S32 Tl3 113.45(5) . .
C323 S32 Tl41 79.6(2) . .
Tl1 S32 Tl41 80.53(10) . .
Tl3 S32 Tl41 66.79(7) . .
C323 S32 Tl4 72.0(2) . .
Tl1 S32 Tl4 86.83(4) . .
Tl3 S32 Tl4 68.90(3) . .
C323 S32 Tl2 147.0(2) . .
Tl1 S32 Tl2 81.66(3) . .
Tl3 S32 Tl2 81.79(4) . .
Tl41 S32 Tl2 133.38(12) . .
Tl4 S32 Tl2 140.96(5) . .
C326 N321 N322 118.8(5) . .
N321 N322 C323 123.6(5) . .
N321 N322 B3 116.8(4) . .
C323 N322 B3 119.1(5) . .
N322 C323 C324 115.9(6) . .
N322 C323 S32 122.2(5) . .
C324 C323 S32 122.0(5) . .
C325 C324 C323 120.6(6) . .
C325 C324 H384 119.7 . .
C323 C324 H384 119.7 . .
C324 C325 C326 118.6(6) . .
C324 C325 H385 120.7 . .
C326 C325 H385 120.7 . .
N321 C326 C325 122.5(6) . .
N321 C326 C320 116.3(5) . .
C325 C326 C320 121.2(6) . .
C327 C320 C328 110.6(6) . .
C327 C320 C329 110.5(7) . .
C328 C320 C329 108.7(7) . .
C327 C320 C326 110.0(6) . .
C328 C320 C326 107.7(5) . .
C329 C320 C326 109.3(5) . .
C320 C327 H321 109.5 . .
C320 C327 H322 109.5 . .
H321 C327 H322 109.5 . .
C320 C327 H323 109.5 . .
H321 C327 H323 109.5 . .
H322 C327 H323 109.5 . .
C320 C328 H324 109.5 . .
C320 C328 H325 109.5 . .
H324 C328 H325 109.5 . .
C320 C328 H326 109.5 . .
H324 C328 H326 109.5 . .
H325 C328 H326 109.5 . .
C320 C329 H327 109.5 . .
C320 C329 H328 109.5 . .
H327 C329 H328 109.5 . .
C320 C329 H329 109.5 . .
H327 C329 H329 109.5 . .
H328 C329 H329 109.5 . .
C333 S33 Tl4 127.3(3) . .
C333 S33 Tl8 118.8(3) . 1_455
Tl4 S33 Tl8 113.69(14) . 1_455
C333 S331 Tl81 113.2(3) . 1_455
C333 S331 Tl41 127.9(3) . .
Tl81 S331 Tl41 111.93(17) 1_455 .
C336 N331 N332 119.6(5) . .
C333 N332 N331 122.7(5) . .
C333 N332 B3 123.6(5) . .
N331 N332 B3 113.7(5) . .
N332 C333 C334 116.9(6) . .
N332 C333 S33 124.8(5) . .
C334 C333 S33 117.2(5) . .
N332 C333 S331 118.0(5) . .
C334 C333 S331 123.6(6) . .
C335 C334 C333 120.4(7) . .
C335 C334 H394 119.8 . .
C333 C334 H394 119.8 . .
C334 C335 C336 118.1(6) . .
C334 C335 H395 121.0 . .
C336 C335 H395 121.0 . .
N331 C336 C335 121.9(6) . .
N331 C336 C360 122.5(9) . .
C335 C336 C360 114.3(10) . .
N331 C336 C330 111.5(6) . .
C335 C336 C330 126.6(6) . .
C337 C330 C339 109.0(8) . .
C337 C330 C338 107.7(8) . .
C339 C330 C338 108.4(6) . .
C337 C330 C336 112.4(6) . .
C339 C330 C336 107.9(7) . .
C338 C330 C336 111.4(7) . .
C330 C337 H331 109.5 . .
C330 C337 H332 109.5 . .
H331 C337 H332 109.5 . .
C330 C337 H333 109.5 . .
H331 C337 H333 109.5 . .
H332 C337 H333 109.5 . .
C330 C338 H334 109.5 . .
C330 C338 H335 109.5 . .
H334 C338 H335 109.5 . .
C330 C338 H336 109.5 . .
H334 C338 H336 109.5 . .
H335 C338 H336 109.5 . .
C330 C339 H337 109.5 . .
C330 C339 H338 109.5 . .
H337 C339 H338 109.5 . .
C330 C339 H339 109.5 . .
H337 C339 H339 109.5 . .
H338 C339 H339 109.5 . .
C367 C360 C368 110.7(7) . .
C367 C360 C369 110.4(7) . .
C368 C360 C369 110.6(7) . .
C367 C360 C336 101.1(16) . .
C368 C360 C336 108.9(16) . .
C369 C360 C336 114.8(16) . .
C360 C367 H361 109.5 . .
C360 C367 H362 109.5 . .
H361 C367 H362 109.5 . .
C360 C367 H363 109.5 . .
H361 C367 H363 109.5 . .
H362 C367 H363 109.5 . .
C360 C368 H364 109.5 . .
C360 C368 H365 109.5 . .
H364 C368 H365 109.5 . .
C360 C368 H366 109.5 . .
H364 C368 H366 109.5 . .
H365 C368 H366 109.5 . .
C360 C369 H367 109.5 . .
C360 C369 H368 109.5 . .
H367 C369 H368 109.5 . .
C360 C369 H369 109.5 . .
H367 C369 H369 109.5 . .
H368 C369 H369 109.5 . .
N422 B4 N412 107.4(5) . .
N422 B4 N432 107.5(5) . .
N412 B4 N432 106.5(5) . .
N422 B4 H4 114(3) . .
N412 B4 H4 115(3) . .
N432 B4 H4 106(3) . .
C413 S41 Tl4 90.3(3) . .
C413 S41 Tl41 85.3(3) . .
C416 N411 N412 120.6(6) . .
C413 N412 N411 123.2(5) . .
C413 N412 B4 123.1(5) . .
N411 N412 B4 113.1(5) . .
N412 C413 C414 116.4(6) . .
N412 C413 S41 122.6(5) . .
C414 C413 S41 121.1(5) . .
C415 C414 C413 121.8(7) . .
C415 C414 H474 119.1 . .
C413 C414 H474 119.1 . .
C414 C415 C416 118.0(7) . .
C414 C415 H475 121.0 . .
C416 C415 H475 121.0 . .
N411 C416 C415 120.0(6) . .
N411 C416 C440 121.9(12) . .
C415 C416 C440 117.8(12) . .
N411 C416 C410 112.3(11) . .
C415 C416 C410 127.0(11) . .
C418 C410 C419 114(2) . .
C418 C410 C417 112(2) . .
C419 C410 C417 103.9(18) . .
C418 C410 C416 113.9(16) . .
C419 C410 C416 110.0(19) . .
C417 C410 C416 102.1(16) . .
C410 C417 H411 109.5 . .
C410 C417 H412 109.5 . .
H411 C417 H412 109.5 . .
C410 C417 H413 109.5 . .
H411 C417 H413 109.5 . .
H412 C417 H413 109.5 . .
C410 C418 H414 109.5 . .
C410 C418 H415 109.5 . .
H414 C418 H415 109.5 . .
C410 C418 H416 109.5 . .
H414 C418 H416 109.5 . .
H415 C418 H416 109.5 . .
C410 C419 H417 109.5 . .
C410 C419 H418 109.5 . .
H417 C419 H418 109.5 . .
C410 C419 H419 109.5 . .
H417 C419 H419 109.5 . .
H418 C419 H419 109.5 . .
C449 C440 C416 102(2) . .
C449 C440 C447 112(2) . .
C416 C440 C447 113.8(17) . .
C449 C440 C448 113(2) . .
C416 C440 C448 108.7(17) . .
C447 C440 C448 107(2) . .
C440 C447 H441 109.5 . .
C440 C447 H442 109.5 . .
H441 C447 H442 109.5 . .
C440 C447 H443 109.5 . .
H441 C447 H443 109.5 . .
H442 C447 H443 109.5 . .
C440 C448 H444 109.5 . .
C440 C448 H445 109.5 . .
H444 C448 H445 109.5 . .
C440 C448 H446 109.5 . .
H444 C448 H446 109.5 . .
H445 C448 H446 109.5 . .
C440 C449 H447 109.5 . .
C440 C449 H448 109.5 . .
H447 C449 H448 109.5 . .
C440 C449 H449 109.5 . .
H447 C449 H449 109.5 . .
H448 C449 H449 109.5 . .
C423 S42 Tl41 129.1(2) . .
C423 S42 Tl1 86.3(2) . .
Tl41 S42 Tl1 85.18(7) . .
C423 S42 Tl4 123.9(2) . .
Tl1 S42 Tl4 85.47(4) . .
C426 N421 N422 120.5(6) . .
N421 N422 C423 123.8(5) . .
N421 N422 B4 114.5(5) . .
C423 N422 B4 121.7(5) . .
N422 C423 C424 115.0(6) . .
N422 C423 S42 124.1(5) . .
C424 C423 S42 120.9(5) . .
C425 C424 C423 121.6(6) . .
C425 C424 H484 119.2 . .
C423 C424 H484 119.2 . .
C424 C425 C426 118.5(6) . .
C424 C425 H485 120.7 . .
C426 C425 H485 120.7 . .
N421 C426 C425 119.9(7) . .
N421 C426 C420 116.6(6) . .
C425 C426 C420 123.3(6) . .
C426 C420 C428 109.5(7) . .
C426 C420 C427 112.2(6) . .
C428 C420 C427 107.1(7) . .
C426 C420 C429 109.6(7) . .
C428 C420 C429 110.6(7) . .
C427 C420 C429 108.0(7) . .
C420 C427 H421 109.5 . .
C420 C427 H422 109.5 . .
H421 C427 H422 109.5 . .
C420 C427 H423 109.5 . .
H421 C427 H423 109.5 . .
H422 C427 H423 109.5 . .
C420 C428 H424 109.5 . .
C420 C428 H425 109.5 . .
H424 C428 H425 109.5 . .
C420 C428 H426 109.5 . .
H424 C428 H426 109.5 . .
H425 C428 H426 109.5 . .
C420 C429 H427 109.5 . .
C420 C429 H428 109.5 . .
H427 C429 H428 109.5 . .
C420 C429 H429 109.5 . .
H427 C429 H429 109.5 . .
H428 C429 H429 109.5 . .
C436 N431 N432 119.0(5) . .
N431 N432 C433 124.5(6) . .
N431 N432 B4 114.1(5) . .
C433 N432 B4 121.4(5) . .
N432 C433 C434 115.6(6) . .
N432 C433 S43 122.7(5) . .
C434 C433 S43 121.6(5) . .
C435 C434 C433 120.4(6) . .
C435 C434 H494 119.8 . .
C433 C434 H494 119.8 . .
C434 C435 C436 119.0(6) . .
C434 C435 H495 120.5 . .
C436 C435 H495 120.5 . .
N431 C436 C435 121.3(6) . .
N431 C436 C430 114.4(6) . .
C435 C436 C430 124.3(6) . .
C438 C430 C439 109.2(6) . .
C438 C430 C437 108.2(6) . .
C439 C430 C437 109.5(6) . .
C438 C430 C436 112.2(6) . .
C439 C430 C436 108.3(5) . .
C437 C430 C436 109.3(5) . .
C430 C437 H431 109.5 . .
C430 C437 H432 109.5 . .
H431 C437 H432 109.5 . .
C430 C437 H433 109.5 . .
H431 C437 H433 109.5 . .
H432 C437 H433 109.5 . .
C430 C438 H434 109.5 . .
C430 C438 H435 109.5 . .
H434 C438 H435 109.5 . .
C430 C438 H436 109.5 . .
H434 C438 H436 109.5 . .
H435 C438 H436 109.5 . .
C430 C439 H437 109.5 . .
C430 C439 H438 109.5 . .
H437 C439 H438 109.5 . .
C430 C439 H439 109.5 . .
H437 C439 H439 109.5 . .
H438 C439 H439 109.5 . .
S62 Tl5 S73 61.88(4) . .
S62 Tl5 S82 77.12(5) . .
S73 Tl5 S82 100.63(5) . .
S62 Tl5 S52 101.37(5) . .
S73 Tl5 S52 75.51(4) . .
S82 Tl5 S52 176.09(5) . .
S62 Tl5 S51 99.66(4) . .
S73 Tl5 S51 158.56(4) . .
S82 Tl5 S51 84.39(4) . .
S52 Tl5 S51 99.45(4) . .
S62 Tl5 S83 152.14(4) . .
S73 Tl5 S83 96.00(4) . .
S82 Tl5 S83 91.91(5) . .
S52 Tl5 S83 87.85(5) . .
S51 Tl5 S83 104.71(4) . .
S53 Tl6 S63 88.4(3) . .
S53 Tl6 S21 85.0(3) . .
S63 Tl6 S21 69.92(13) . .
S53 Tl6 S62 97.6(2) . .
S63 Tl6 S62 98.84(6) . .
S21 Tl6 S62 168.47(13) . .
S53 Tl6 S52 95.7(3) . .
S63 Tl6 S52 170.47(7) . .
S21 Tl6 S52 101.79(13) . .
S62 Tl6 S52 89.19(6) . .
S71 Tl7 Tl8 130.17(8) . .
S71 Tl7 S62 125.30(9) . .
Tl8 Tl7 S62 70.40(4) . .
S71 Tl7 S61 79.55(18) . .
Tl8 Tl7 S61 145.88(17) . .
S62 Tl7 S61 108.64(19) . .
S71 Tl7 S73 86.47(8) . .
Tl8 Tl7 S73 60.58(3) . .
S62 Tl7 S73 59.04(4) . .
S61 Tl7 S73 149.7(2) . .
S81 Tl8 Tl7 137.75(9) . .
S81 Tl8 S33 79.02(13) . 1_655
Tl7 Tl8 S33 109.28(9) . 1_655
S81 Tl8 S73 93.75(10) . .
Tl7 Tl8 S73 64.81(4) . .
S33 Tl8 S73 161.16(9) 1_655 .
S81 Tl8 S72 75.38(10) . .
Tl7 Tl8 S72 71.68(4) . .
S33 Tl8 S72 65.23(9) 1_655 .
S73 Tl8 S72 96.19(4) . .
S81 Tl8 S82 94.36(10) . .
Tl7 Tl8 S82 121.89(4) . .
S33 Tl8 S82 103.25(9) 1_655 .
S73 Tl8 S82 94.57(5) . .
S72 Tl8 S82 165.57(6) . .
S81 Tl8 S62 141.29(10) . .
Tl7 Tl8 S62 55.38(3) . .
S33 Tl8 S62 137.12(9) 1_655 .
S73 Tl8 S62 56.01(4) . .
S72 Tl8 S62 126.39(5) . .
S82 Tl8 S62 67.86(5) . .
S531 Tl61 S63 80.9(4) . .
S531 Tl61 S211 86.0(4) . .
S63 Tl61 S211 66.37(16) . .
S531 Tl61 S62 91.5(3) . .
S63 Tl61 S62 100.75(7) . .
S211 Tl61 S62 167.10(17) . .
S531 Tl61 Tl71 142.1(4) . .
S63 Tl61 Tl71 73.30(5) . .
S211 Tl61 Tl71 107.72(13) . .
S62 Tl61 Tl71 67.27(4) . .
S531 Tl61 S52 87.6(4) . .
S63 Tl61 S52 162.08(7) . .
S211 Tl61 S52 99.30(16) . .
S62 Tl61 S52 93.21(7) . .
Tl71 Tl61 S52 123.05(5) . .
S531 Tl61 S73 136.4(3) . .
S63 Tl61 S73 128.77(7) . .
S211 Tl61 S73 132.22(13) . .
S62 Tl61 S73 55.88(5) . .
Tl71 Tl61 S73 55.92(3) . .
S52 Tl61 S73 68.64(5) . .
O982 Tl71 S711 81.8(3) . .
O982 Tl71 S611 125.5(4) . .
S711 Tl71 S611 89.8(2) . .
O982 Tl71 S73 93.9(3) . .
S711 Tl71 S73 109.48(7) . .
S611 Tl71 S73 138.7(2) . .
O982 Tl71 Tl61 60.0(3) . .
S711 Tl71 Tl61 140.19(8) . .
S611 Tl71 Tl61 120.4(2) . .
S73 Tl71 Tl61 65.94(4) . .
S811 Tl81 S331 81.33(17) . 1_655
S811 Tl81 S72 87.31(13) . .
S331 Tl81 S72 68.13(11) 1_655 .
S811 Tl81 S73 102.60(13) . .
S331 Tl81 S73 161.73(11) 1_655 .
S72 Tl81 S73 94.06(5) . .
S811 Tl81 S82 106.69(12) . .
S331 Tl81 S82 106.20(11) 1_655 .
S72 Tl81 S82 164.26(6) . .
S73 Tl81 S82 89.92(5) . .
N522 B5 N512 110.4(6) . .
N522 B5 N532 105.7(5) . .
N512 B5 N532 107.2(6) . .
N522 B5 H5 110(3) . .
N512 B5 H5 110(3) . .
N532 B5 H5 113(3) . .
C513 S51 Tl5 123.0(2) . .
C516 N511 N512 119.7(5) . .
N511 N512 C513 123.1(5) . .
N511 N512 B5 113.8(5) . .
C513 N512 B5 123.1(5) . .
N512 C513 C514 115.9(6) . .
N512 C513 S51 122.9(5) . .
C514 C513 S51 121.1(5) . .
C515 C514 C513 121.5(6) . .
C515 C514 H574 119.3 . .
C513 C514 H574 119.3 . .
C514 C515 C516 118.2(6) . .
C514 C515 H575 120.9 . .
C516 C515 H575 120.9 . .
N511 C516 C515 121.5(6) . .
N511 C516 C510 114.5(6) . .
C515 C516 C510 124.0(6) . .
C547 C510 C549 110.5(7) . .
C517 C510 C519 109.3(13) . .
C547 C510 C548 110.9(7) . .
C549 C510 C548 102.9(15) . .
C517 C510 C518 110.5(13) . .
C519 C510 C518 107.8(13) . .
C547 C510 C516 115.1(9) . .
C517 C510 C516 111.9(8) . .
C549 C510 C516 112.0(9) . .
C519 C510 C516 110.9(9) . .
C548 C510 C516 104.8(10) . .
C518 C510 C516 106.4(8) . .
C510 C517 H511 109.5 . .
C510 C517 H512 109.5 . .
H511 C517 H512 109.5 . .
C510 C517 H513 109.5 . .
H511 C517 H513 109.5 . .
H512 C517 H513 109.5 . .
C510 C518 H514 109.5 . .
C510 C518 H515 109.5 . .
H514 C518 H515 109.5 . .
C510 C518 H516 109.5 . .
H514 C518 H516 109.5 . .
H515 C518 H516 109.5 . .
C510 C519 H517 109.5 . .
C510 C519 H518 109.5 . .
H517 C519 H518 109.5 . .
C510 C519 H519 109.5 . .
H517 C519 H519 109.5 . .
H518 C519 H519 109.5 . .
C510 C547 H541 109.5 . .
C510 C547 H542 109.5 . .
H541 C547 H542 109.5 . .
C510 C547 H543 109.5 . .
H541 C547 H543 109.5 . .
H542 C547 H543 109.5 . .
C510 C548 H544 109.5 . .
C510 C548 H545 109.5 . .
H544 C548 H545 109.5 . .
C510 C548 H546 109.5 . .
H544 C548 H546 109.5 . .
H545 C548 H546 109.5 . .
C510 C549 H547 109.5 . .
C510 C549 H548 109.5 . .
H547 C549 H548 109.5 . .
C510 C549 H549 109.5 . .
H547 C549 H549 109.5 . .
H548 C549 H549 109.5 . .
C523 S52 Tl5 79.8(2) . .
C523 S52 Tl61 135.8(3) . .
Tl5 S52 Tl61 79.50(6) . .
C523 S52 Tl6 130.3(3) . .
Tl5 S52 Tl6 82.34(5) . .
C526 N521 N522 118.5(5) . .
C523 N522 N521 124.4(6) . .
C523 N522 B5 122.6(6) . .
N521 N522 B5 112.9(5) . .
N522 C523 C524 116.6(6) . .
N522 C523 S52 123.4(6) . .
C524 C523 S52 119.9(5) . .
C525 C524 C523 120.9(7) . .
C525 C524 H584 119.5 . .
C523 C524 H584 119.5 . .
C524 C525 C526 117.9(7) . .
C524 C525 H585 121.0 . .
C526 C525 H585 121.0 . .
N521 C526 C525 121.5(6) . .
N521 C526 C520 116.8(6) . .
C525 C526 C520 121.6(6) . .
C528 C520 C526 111.4(6) . .
C528 C520 C527 109.3(6) . .
C526 C520 C527 108.1(6) . .
C528 C520 C529 110.3(7) . .
C526 C520 C529 109.1(6) . .
C527 C520 C529 108.5(7) . .
C520 C527 H521 109.5 . .
C520 C527 H522 109.5 . .
H521 C527 H522 109.5 . .
C520 C527 H523 109.5 . .
H521 C527 H523 109.5 . .
H522 C527 H523 109.5 . .
C520 C528 H524 109.5 . .
C520 C528 H525 109.5 . .
H524 C528 H525 109.5 . .
C520 C528 H526 109.5 . .
H524 C528 H526 109.5 . .
H525 C528 H526 109.5 . .
C520 C529 H527 109.5 . .
C520 C529 H528 109.5 . .
H527 C529 H528 109.5 . .
C520 C529 H529 109.5 . .
H527 C529 H529 109.5 . .
H528 C529 H529 109.5 . .
C533 S53 Tl6 87.2(4) . .
C533 S531 Tl61 101.7(6) . .
C536 N531 N532 119.9(6) . .
C533 N532 N531 122.8(6) . .
C533 N532 B5 124.5(6) . .
N531 N532 B5 112.6(5) . .
N532 C533 C534 118.4(6) . .
N532 C533 S53 124.2(7) . .
C534 C533 S53 117.0(7) . .
N532 C533 S531 118.9(8) . .
C534 C533 S531 122.2(8) . .
C535 C534 C533 117.8(6) . .
C535 C534 H594 121.1 . .
C533 C534 H594 121.1 . .
C534 C535 C536 120.8(6) . .
C534 C535 H595 119.6 . .
C536 C535 H595 119.6 . .
N531 C536 C535 120.0(6) . .
N531 C536 C530 116.9(6) . .
C535 C536 C530 123.1(6) . .
C539 C530 C536 108.6(6) . .
C539 C530 C538 109.9(7) . .
C536 C530 C538 110.8(6) . .
C539 C530 C537 110.9(6) . .
C536 C530 C537 108.3(6) . .
C538 C530 C537 108.4(6) . .
C530 C537 H531 109.5 . .
C530 C537 H532 109.5 . .
H531 C537 H532 109.5 . .
C530 C537 H533 109.5 . .
H531 C537 H533 109.5 . .
H532 C537 H533 109.5 . .
C530 C538 H534 109.5 . .
C530 C538 H535 109.5 . .
H534 C538 H535 109.5 . .
C530 C538 H536 109.5 . .
H534 C538 H536 109.5 . .
H535 C538 H536 109.5 . .
C530 C539 H537 109.5 . .
C530 C539 H538 109.5 . .
H537 C539 H538 109.5 . .
C530 C539 H539 109.5 . .
H537 C539 H539 109.5 . .
H538 C539 H539 109.5 . .
N632 B6 N612 108.5(5) . .
N632 B6 N622 110.7(5) . .
N612 B6 N622 106.9(5) . .
N632 B6 H6 109(3) . .
N612 B6 H6 105(3) . .
N622 B6 H6 117(3) . .
C613 S61 Tl7 78.4(6) . .
C643 S611 Tl71 100.8(8) . .
C646 N611 N612 114.2(9) . .
C616 N611 N612 123.4(7) . .
C613 N612 N611 117.7(8) . .
N611 N612 C643 128.6(9) . .
C613 N612 B6 126.9(8) . .
N611 N612 B6 114.5(5) . .
C643 N612 B6 116.2(9) . .
N612 C613 C614 122.0(12) . .
N612 C613 S61 117.4(11) . .
C614 C613 S61 120.5(12) . .
C615 C614 C613 118.0(12) . .
C615 C614 H674 121.0 . .
C613 C614 H674 121.0 . .
C614 C615 C616 118.7(13) . .
C614 C615 H675 120.6 . .
C616 C615 H675 120.6 . .
N611 C616 C615 119.9(11) . .
N611 C616 C610 122.9(12) . .
C615 C616 C610 117.2(12) . .
C617 C610 C618 110.4(11) . .
C617 C610 C619 105.6(10) . .
C618 C610 C619 114.5(12) . .
C617 C610 C616 105.5(10) . .
C618 C610 C616 111.4(11) . .
C619 C610 C616 109.0(11) . .
C610 C617 H611 109.5 . .
C610 C617 H612 109.5 . .
H611 C617 H612 109.5 . .
C610 C617 H613 109.5 . .
H611 C617 H613 109.5 . .
H612 C617 H613 109.5 . .
C610 C618 H614 109.5 . .
C610 C618 H615 109.5 . .
H614 C618 H615 109.5 . .
C610 C618 H616 109.5 . .
H614 C618 H616 109.5 . .
H615 C618 H616 109.5 . .
C610 C619 H617 109.5 . .
C610 C619 H618 109.5 . .
H617 C619 H618 109.5 . .
C610 C619 H619 109.5 . .
H617 C619 H619 109.5 . .
H618 C619 H619 109.5 . .
N612 C643 C644 112.8(14) . .
N612 C643 S611 126.3(13) . .
C644 C643 S611 120.8(14) . .
C645 C644 C643 121.1(14) . .
C645 C644 H604 119.4 . .
C643 C644 H604 119.4 . .
C644 C645 C646 118.8(15) . .
C644 C645 H605 120.6 . .
C646 C645 H605 120.6 . .
N611 C646 C645 124.1(15) . .
N611 C646 C640 110.6(14) . .
C645 C646 C640 124.9(16) . .
C617 C640 C648 106.1(17) . .
C617 C640 C649 114.0(16) . .
C648 C640 C649 109.9(16) . .
C617 C640 C646 115.6(15) . .
C648 C640 C646 103.7(16) . .
C649 C640 C646 107.0(16) . .
C640 C648 H644 109.5 . .
C640 C648 H645 109.5 . .
H644 C648 H645 109.5 . .
C640 C648 H646 109.5 . .
H644 C648 H646 109.5 . .
H645 C648 H646 109.5 . .
C640 C649 H647 109.5 . .
C640 C649 H648 109.5 . .
H647 C649 H648 109.5 . .
C640 C649 H649 109.5 . .
H647 C649 H649 109.5 . .
H648 C649 H649 109.5 . .
C623 S62 Tl5 111.7(2) . .
C623 S62 Tl7 124.5(2) . .
Tl5 S62 Tl7 123.02(5) . .
C623 S62 Tl61 85.3(2) . .
Tl5 S62 Tl61 85.90(6) . .
C623 S62 Tl6 78.4(2) . .
Tl5 S62 Tl6 86.49(5) . .
Tl7 S62 Tl6 95.64(5) . .
C623 S62 Tl8 151.4(2) . .
Tl5 S62 Tl8 81.12(4) . .
Tl7 S62 Tl8 54.22(3) . .
Tl6 S62 Tl8 129.23(5) . .
C626 N621 N622 118.5(5) . .
C623 N622 N621 124.0(5) . .
C623 N622 B6 121.5(5) . .
N621 N622 B6 114.0(5) . .
N622 C623 C624 117.4(5) . .
N622 C623 S62 122.4(5) . .
C624 C623 S62 120.2(5) . .
C625 C624 C623 118.8(6) . .
C625 C624 H684 120.6 . .
C623 C624 H684 120.6 . .
C624 C625 C626 119.2(6) . .
C624 C625 H685 120.4 . .
C626 C625 H685 120.4 . .
N621 C626 C625 122.0(6) . .
N621 C626 C620 116.2(6) . .
C625 C626 C620 121.8(5) . .
C626 C620 C627 110.5(5) . .
C626 C620 C629 108.7(5) . .
C627 C620 C629 109.2(6) . .
C626 C620 C628 107.4(6) . .
C627 C620 C628 110.5(6) . .
C629 C620 C628 110.4(5) . .
C620 C627 H621 109.5 . .
C620 C627 H622 109.5 . .
H621 C627 H622 109.5 . .
C620 C627 H623 109.5 . .
H621 C627 H623 109.5 . .
H622 C627 H623 109.5 . .
C620 C628 H624 109.5 . .
C620 C628 H625 109.5 . .
H624 C628 H625 109.5 . .
C620 C628 H626 109.5 . .
H624 C628 H626 109.5 . .
H625 C628 H626 109.5 . .
C620 C629 H627 109.5 . .
C620 C629 H628 109.5 . .
H627 C629 H628 109.5 . .
C620 C629 H629 109.5 . .
H627 C629 H629 109.5 . .
H628 C629 H629 109.5 . .
C633 S63 Tl6 131.7(2) . .
C633 S63 Tl61 131.1(2) . .
C633 S63 Tl2 113.9(2) . .
Tl6 S63 Tl2 110.63(6) . .
Tl61 S63 Tl2 113.93(6) . .
C636 N631 N632 120.0(5) . .
N631 N632 C633 123.0(5) . .
N631 N632 B6 113.9(5) . .
C633 N632 B6 123.0(5) . .
N632 C633 C634 116.3(6) . .
N632 C633 S63 123.3(5) . .
C634 C633 S63 120.4(5) . .
C635 C634 C633 120.9(6) . .
C635 C634 H694 119.5 . .
C633 C634 H694 119.5 . .
C634 C635 C636 118.3(6) . .
C634 C635 H695 120.9 . .
C636 C635 H695 120.9 . .
N631 C636 C635 121.2(6) . .
N631 C636 C630 117.2(6) . .
C635 C636 C630 121.5(6) . .
C637 C630 C636 110.1(5) . .
C637 C630 C639 109.4(6) . .
C636 C630 C639 111.3(6) . .
C637 C630 C638 109.2(6) . .
C636 C630 C638 107.8(5) . .
C639 C630 C638 108.9(6) . .
C630 C637 H631 109.5 . .
C630 C637 H632 109.5 . .
H631 C637 H632 109.5 . .
C630 C637 H633 109.5 . .
H631 C637 H633 109.5 . .
H632 C637 H633 109.5 . .
C630 C638 H634 109.5 . .
C630 C638 H635 109.5 . .
H634 C638 H635 109.5 . .
C630 C638 H636 109.5 . .
H634 C638 H636 109.5 . .
H635 C638 H636 109.5 . .
C630 C639 H637 109.5 . .
C630 C639 H638 109.5 . .
H637 C639 H638 109.5 . .
C630 C639 H639 109.5 . .
H637 C639 H639 109.5 . .
H638 C639 H639 109.5 . .
N712 B7 N722 117.9(7) . .
N712 B7 N732 105.3(7) . .
N722 B7 N732 110.3(5) . .
N722 B7 N742 100.8(7) . .
N732 B7 N742 107.6(7) . .
N712 B7 H7 119(3) . .
N722 B7 H7 105(3) . .
N732 B7 H7 98(3) . .
N742 B7 H7 135(3) . .
C713 S71 Tl7 106.3(5) . .
C716 N711 N712 118.3(14) . .
C713 N712 N711 123.7(12) . .
C713 N712 B7 122.7(11) . .
N711 N712 B7 113.5(11) . .
N712 C713 C714 116.4(12) . .
N712 C713 S71 124.9(10) . .
C714 C713 S71 118.6(10) . .
C715 C714 C713 120.3(12) . .
C715 C714 H774 119.8 . .
C713 C714 H774 119.8 . .
C714 C715 C716 117.7(11) . .
C714 C715 H775 121.2 . .
C716 C715 H775 121.2 . .
N711 C716 C715 123.4(13) . .
N711 C716 C710 113.0(13) . .
C715 C716 C710 123.1(11) . .
C717 C710 C719 114.4(14) . .
C717 C710 C718 112.3(16) . .
C719 C710 C718 107.3(19) . .
C717 C710 C716 109.5(13) . .
C719 C710 C716 101.5(12) . .
C718 C710 C716 111.3(12) . .
C710 C717 H711 109.5 . .
C710 C717 H712 109.5 . .
H711 C717 H712 109.5 . .
C710 C717 H713 109.5 . .
H711 C717 H713 109.5 . .
H712 C717 H713 109.5 . .
C710 C718 H714 109.5 . .
C710 C718 H715 109.5 . .
H714 C718 H715 109.5 . .
C710 C718 H716 109.5 . .
H714 C718 H716 109.5 . .
H715 C718 H716 109.5 . .
C710 C719 H717 109.5 . .
C710 C719 H718 109.5 . .
H717 C719 H718 109.5 . .
C710 C719 H719 109.5 . .
H717 C719 H719 109.5 . .
H718 C719 H719 109.5 . .
C743 S711 Tl71 88.3(5) . .
C746 N741 N742 119.7(18) . .
N741 N742 C743 122.7(14) . .
N741 N742 B7 113.5(13) . .
C743 N742 B7 123.6(13) . .
N742 C743 C744 116.8(14) . .
N742 C743 S711 120.8(11) . .
C744 C743 S711 122.3(12) . .
C745 C744 C743 120.0(14) . .
C745 C744 H704 120.0 . .
C743 C744 H704 120.0 . .
C744 C745 C746 119.6(13) . .
C744 C745 H705 120.2 . .
C746 C745 H705 120.2 . .
N741 C746 C745 121.0(15) . .
N741 C746 C740 117.4(15) . .
C745 C746 C740 121.5(13) . .
C749 C740 C747 112.0(19) . .
C749 C740 C748 103.3(16) . .
C747 C740 C748 112(2) . .
C749 C740 C746 108.4(13) . .
C747 C740 C746 110.6(15) . .
C748 C740 C746 110.1(13) . .
C740 C747 H741 109.5 . .
C740 C747 H742 109.5 . .
H741 C747 H742 109.5 . .
C740 C747 H743 109.5 . .
H741 C747 H743 109.5 . .
H742 C747 H743 109.5 . .
C740 C748 H744 109.5 . .
C740 C748 H745 109.5 . .
H744 C748 H745 109.5 . .
C740 C748 H746 109.5 . .
H744 C748 H746 109.5 . .
H745 C748 H746 109.5 . .
C740 C749 H747 109.5 . .
C740 C749 H748 109.5 . .
H747 C749 H748 109.5 . .
C740 C749 H749 109.5 . .
H747 C749 H749 109.5 . .
H748 C749 H749 109.5 . .
C723 S72 Tl4 111.4(2) . 1_655
C723 S72 Tl81 130.0(3) . .
C723 S72 Tl41 102.8(3) . 1_655
Tl81 S72 Tl41 114.96(10) . 1_655
C723 S72 Tl8 133.0(2) . .
Tl4 S72 Tl8 112.57(5) 1_655 .
C726 N721 N722 119.4(7) . .
C723 N722 N721 123.0(6) . .
C723 N722 B7 123.3(5) . .
N721 N722 B7 113.6(5) . .
N722 C723 C724 117.3(7) . .
N722 C723 S72 122.3(5) . .
C724 C723 S72 120.5(6) . .
C725 C724 C723 120.0(8) . .
C725 C724 H784 120.0 . .
C723 C724 H784 120.0 . .
C724 C725 C726 118.5(7) . .
C724 C725 H785 120.7 . .
C726 C725 H785 120.7 . .
N721 C726 C725 121.2(7) . .
N721 C726 C720 120.9(10) . .
C725 C726 C720 117.9(9) . .
N721 C726 C750 101.6(12) . .
C725 C726 C750 137.1(12) . .
C729 C720 C727 109.2(12) . .
C729 C720 C726 108.3(10) . .
C727 C720 C726 109.6(12) . .
C729 C720 C728 112.3(14) . .
C727 C720 C728 110.8(12) . .
C726 C720 C728 106.4(10) . .
C720 C727 H721 109.5 . .
C720 C727 H722 109.5 . .
H721 C727 H722 109.5 . .
C720 C727 H723 109.5 . .
H721 C727 H723 109.5 . .
H722 C727 H723 109.5 . .
C720 C728 H724 109.5 . .
C720 C728 H725 109.5 . .
H724 C728 H725 109.5 . .
C720 C728 H726 109.5 . .
H724 C728 H726 109.5 . .
H725 C728 H726 109.5 . .
C720 C729 H727 109.5 . .
C720 C729 H728 109.5 . .
H727 C729 H728 109.5 . .
C720 C729 H729 109.5 . .
H727 C729 H729 109.5 . .
H728 C729 H729 109.5 . .
C759 C750 C758 99(3) . .
C759 C750 C757 109.8(7) . .
C758 C750 C757 109.6(7) . .
C759 C750 C726 110.1(19) . .
C758 C750 C726 109.5(7) . .
C757 C750 C726 118(2) . .
C750 C757 H751 109.5 . .
C750 C757 H752 109.5 . .
H751 C757 H752 109.5 . .
C750 C757 H753 109.5 . .
H751 C757 H753 109.5 . .
H752 C757 H753 109.5 . .
C750 C758 H754 109.5 . .
C750 C758 H755 109.5 . .
H754 C758 H755 109.5 . .
C750 C758 H756 109.5 . .
H754 C758 H756 109.5 . .
H755 C758 H756 109.5 . .
C750 C759 H757 109.5 . .
C750 C759 H758 109.5 . .
H757 C759 H758 109.5 . .
C750 C759 H759 109.5 . .
H757 C759 H759 109.5 . .
H758 C759 H759 109.5 . .
C733 S73 Tl5 113.2(2) . .
C733 S73 Tl71 122.1(2) . .
Tl5 S73 Tl71 123.49(5) . .
C733 S73 Tl8 85.9(2) . .
Tl5 S73 Tl8 83.63(4) . .
C733 S73 Tl7 115.7(2) . .
Tl5 S73 Tl7 110.23(5) . .
Tl8 S73 Tl7 54.61(3) . .
C733 S73 Tl81 74.9(2) . .
Tl5 S73 Tl81 84.70(4) . .
Tl71 S73 Tl81 98.23(5) . .
C733 S73 Tl61 151.6(2) . .
Tl5 S73 Tl61 79.05(5) . .
Tl71 S73 Tl61 58.14(4) . .
Tl81 S73 Tl61 133.07(6) . .
C736 N731 N732 119.6(6) . .
N731 N732 C733 123.5(6) . .
N731 N732 B7 115.2(5) . .
C733 N732 B7 120.8(5) . .
N732 C733 C734 115.9(6) . .
N732 C733 S73 123.1(5) . .
C734 C733 S73 121.0(5) . .
C735 C734 C733 120.3(7) . .
C735 C734 H794 119.8 . .
C733 C734 H794 119.8 . .
C734 C735 C736 119.0(7) . .
C734 C735 H795 120.5 . .
C736 C735 H795 120.5 . .
N731 C736 C735 121.7(6) . .
N731 C736 C730 117.1(6) . .
C735 C736 C730 121.2(6) . .
C769 C730 C736 118.3(14) . .
C736 C730 C737 111.3(7) . .
C769 C730 C767 112.4(7) . .
C736 C730 C767 101.8(14) . .
C736 C730 C738 110.2(6) . .
C737 C730 C738 115.2(8) . .
C769 C730 C768 111.6(7) . .
C736 C730 C768 101.8(13) . .
C767 C730 C768 109.9(7) . .
C736 C730 C739 110.5(7) . .
C737 C730 C739 106.6(8) . .
C738 C730 C739 102.6(8) . .
C730 C737 H731 109.5 . .
C730 C737 H732 109.5 . .
H731 C737 H732 109.5 . .
C730 C737 H733 109.5 . .
H731 C737 H733 109.5 . .
H732 C737 H733 109.5 . .
C730 C738 H734 109.5 . .
C730 C738 H735 109.5 . .
H734 C738 H735 109.5 . .
C730 C738 H736 109.5 . .
H734 C738 H736 109.5 . .
H735 C738 H736 109.5 . .
C730 C739 H737 109.5 . .
C730 C739 H738 109.5 . .
H737 C739 H738 109.5 . .
C730 C739 H739 109.5 . .
H737 C739 H739 109.5 . .
H738 C739 H739 109.5 . .
C730 C767 H761 109.5 . .
C730 C767 H762 109.5 . .
H761 C767 H762 109.5 . .
C730 C767 H763 109.5 . .
H761 C767 H763 109.5 . .
H762 C767 H763 109.5 . .
C730 C768 H764 113.3 . .
C730 C768 H765 109.2 . .
H764 C768 H765 109.5 . .
C730 C768 H766 105.8 . .
H764 C768 H766 109.5 . .
H765 C768 H766 109.5 . .
C730 C769 H767 119.0 . .
C730 C769 H768 106.8 . .
H767 C769 H768 109.5 . .
C730 C769 H769 102.2 . .
H767 C769 H769 109.5 . .
H768 C769 H769 109.5 . .
N812 B8 N822 107.0(8) . .
N812 B8 N832 113.6(8) . .
N822 B8 N832 107.7(5) . .
N822 B8 N842 108.8(9) . .
N832 B8 N842 101.4(8) . .
N812 B8 H8 109(3) . .
N822 B8 H8 114(3) . .
N832 B8 H8 106(3) . .
N842 B8 H8 118(3) . .
C813 S81 Tl8 92.4(5) . .
C816 N811 N812 116.5(13) . .
C813 N812 N811 125.5(14) . .
C813 N812 B8 127.2(13) . .
N811 N812 B8 106.3(13) . .
N812 C813 C814 118.1(13) . .
N812 C813 S81 119.5(12) . .
C814 C813 S81 122.3(11) . .
C813 C814 C815 120.2(12) . .
C813 C814 H874 119.9 . .
C815 C814 H874 119.9 . .
C814 C815 C816 119.3(13) . .
C814 C815 H875 120.3 . .
C816 C815 H875 120.3 . .
N811 C816 C815 120.4(14) . .
N811 C816 C810 119.1(14) . .
C815 C816 C810 120.5(15) . .
C816 C810 C818 114.9(16) . .
C816 C810 C817 108.8(18) . .
C818 C810 C817 108.4(15) . .
C816 C810 C819 107.8(15) . .
C818 C810 C819 106(2) . .
C817 C810 C819 111.4(15) . .
C810 C817 H811 109.5 . .
C810 C817 H812 109.5 . .
H811 C817 H812 109.5 . .
C810 C817 H813 109.5 . .
H811 C817 H813 109.5 . .
H812 C817 H813 109.5 . .
C810 C818 H814 109.5 . .
C810 C818 H815 109.5 . .
H814 C818 H815 109.5 . .
C810 C818 H816 109.5 . .
H814 C818 H816 109.5 . .
H815 C818 H816 109.5 . .
C810 C819 H817 109.5 . .
C810 C819 H818 109.5 . .
H817 C819 H818 109.5 . .
C810 C819 H819 109.5 . .
H817 C819 H819 109.5 . .
H818 C819 H819 109.5 . .
C843 S811 Tl81 87.2(6) . .
C846 N841 N842 126.3(16) . .
N841 N842 C843 117.5(17) . .
N841 N842 B8 119.3(15) . .
C843 N842 B8 123.2(14) . .
N842 C843 C844 120.9(15) . .
N842 C843 S811 123.0(13) . .
C844 C843 S811 116.0(12) . .
C845 C844 C843 120.9(15) . .
C845 C844 H804 119.6 . .
C843 C844 H804 119.6 . .
C844 C845 C846 116.2(15) . .
C844 C845 H805 121.9 . .
C846 C845 H805 121.9 . .
N841 C846 C845 117.5(15) . .
N841 C846 C840 116.3(14) . .
C845 C846 C840 126.2(15) . .
C849 C840 C848 113(2) . .
C849 C840 C847 114.3(16) . .
C848 C840 C847 109.7(7) . .
C849 C840 C846 113.8(13) . .
C848 C840 C846 96.0(16) . .
C847 C840 C846 108.1(16) . .
C840 C847 H841 109.5 . .
C840 C847 H842 109.5 . .
H841 C847 H842 109.5 . .
C840 C847 H843 109.5 . .
H841 C847 H843 109.5 . .
H842 C847 H843 109.5 . .
C840 C848 H844 109.5 . .
C840 C848 H845 109.5 . .
H844 C848 H845 109.5 . .
C840 C848 H846 109.5 . .
H844 C848 H846 109.5 . .
H845 C848 H846 109.5 . .
C840 C849 H847 109.5 . .
C840 C849 H848 109.5 . .
H847 C849 H848 109.5 . .
C840 C849 H849 109.5 . .
H847 C849 H849 109.5 . .
H848 C849 H849 109.5 . .
C823 S82 Tl5 85.2(3) . .
C823 S82 Tl8 131.3(3) . .
Tl5 S82 Tl8 81.02(4) . .
C823 S82 Tl81 120.8(3) . .
Tl5 S82 Tl81 83.61(4) . .
C826 N821 N822 119.8(6) . .
N821 N822 C823 124.7(6) . .
N821 N822 B8 113.5(6) . .
C823 N822 B8 121.8(6) . .
N822 C823 C824 115.1(6) . .
N822 C823 S82 124.3(5) . .
C824 C823 S82 120.6(6) . .
C825 C824 C823 121.0(7) . .
C825 C824 H884 119.5 . .
C823 C824 H884 119.5 . .
C824 C825 C826 118.1(6) . .
C824 C825 H885 120.9 . .
C826 C825 H885 120.9 . .
N821 C826 C825 120.7(7) . .
N821 C826 C820 117.7(6) . .
C825 C826 C820 121.5(6) . .
C826 C820 C828 111.2(6) . .
C826 C820 C829 110.6(6) . .
C828 C820 C829 108.0(7) . .
C826 C820 C827 108.2(6) . .
C828 C820 C827 110.6(6) . .
C829 C820 C827 108.0(7) . .
C820 C827 H821 109.5 . .
C820 C827 H822 109.5 . .
H821 C827 H822 109.5 . .
C820 C827 H823 109.5 . .
H821 C827 H823 109.5 . .
H822 C827 H823 109.5 . .
C820 C828 H824 109.5 . .
C820 C828 H825 109.5 . .
H824 C828 H825 109.5 . .
C820 C828 H826 109.5 . .
H824 C828 H826 109.5 . .
H825 C828 H826 109.5 . .
C820 C829 H827 109.5 . .
C820 C829 H828 109.5 . .
H827 C829 H828 109.5 . .
C820 C829 H829 109.5 . .
H827 C829 H829 109.5 . .
H828 C829 H829 109.5 . .
C833 S83 Tl5 128.1(2) . .
C836 N831 N832 120.2(6) . .
N831 N832 C833 122.8(6) . .
N831 N832 B8 114.1(5) . .
C833 N832 B8 123.1(6) . .
N832 C833 C834 116.4(6) . .
N832 C833 S83 122.0(5) . .
C834 C833 S83 121.5(5) . .
C835 C834 C833 120.8(7) . .
C835 C834 H894 119.6 . .
C833 C834 H894 119.6 . .
C834 C835 C836 119.4(7) . .
C834 C835 H895 120.3 . .
C836 C835 H895 120.3 . .
N831 C836 C835 120.2(6) . .
N831 C836 C860 108.6(9) . .
C835 C836 C860 131.1(9) . .
N831 C836 C830 120.0(7) . .
C835 C836 C830 119.6(8) . .
C837 C830 C839 108.9(10) . .
C837 C830 C838 105.6(13) . .
C839 C830 C838 107.5(10) . .
C837 C830 C836 109.8(10) . .
C839 C830 C836 108.4(8) . .
C838 C830 C836 116.5(9) . .
C830 C837 H831 109.5 . .
C830 C837 H832 109.5 . .
H831 C837 H832 109.5 . .
C830 C837 H833 109.5 . .
H831 C837 H833 109.5 . .
H832 C837 H833 109.5 . .
C830 C838 H834 109.5 . .
C830 C838 H835 109.5 . .
H834 C838 H835 109.5 . .
C830 C838 H836 109.5 . .
H834 C838 H836 109.5 . .
H835 C838 H836 109.5 . .
C830 C839 H837 109.5 . .
C830 C839 H838 109.5 . .
H837 C839 H838 109.5 . .
C830 C839 H839 109.5 . .
H837 C839 H839 109.5 . .
H838 C839 H839 109.5 . .
C868 C860 C867 111(2) . .
C868 C860 C869 115.2(16) . .
C867 C860 C869 112.1(17) . .
C868 C860 C836 103.7(12) . .
C867 C860 C836 101.1(14) . .
C869 C860 C836 112.1(13) . .
C860 C867 H861 109.5 . .
C860 C867 H862 109.5 . .
H861 C867 H862 109.5 . .
C860 C867 H863 109.5 . .
H861 C867 H863 109.5 . .
H862 C867 H863 109.5 . .
C860 C868 H864 109.5 . .
C860 C868 H865 109.5 . .
H864 C868 H865 109.5 . .
C860 C868 H866 109.5 . .
H864 C868 H866 109.5 . .
H865 C868 H866 109.5 . .
C860 C869 H867 109.5 . .
C860 C869 H868 109.5 . .
H867 C869 H868 109.5 . .
C860 C869 H869 109.5 . .
H867 C869 H869 109.5 . .
H868 C869 H869 109.5 . .
C91 O91 H91 109.5 . .
O91 C91 H911 109.5 . .
O91 C91 H912 109.5 . .
H911 C91 H912 109.5 . .
O91 C91 H913 109.5 . .
H911 C91 H913 109.5 . .
H912 C91 H913 109.5 . .
C92 O92 H92 109.5 . .
O92 C92 H921 109.5 . .
O92 C92 H922 109.5 . .
H921 C92 H922 109.5 . .
O92 C92 H923 109.5 . .
H921 C92 H923 109.5 . .
H922 C92 H923 109.5 . .
C93 O93 H93 109.5 . .
O93 C93 H931 109.5 . .
O93 C93 H932 109.5 . .
H931 C93 H932 109.5 . .
O93 C93 H933 109.5 . .
H931 C93 H933 109.5 . .
H932 C93 H933 109.5 . .
C94 O94 Tl3 115.8(6) . 1_655
C94 O94 H94 109.5 . .
Tl3 O94 H94 134.6 1_655 .
O94 C94 H941 109.5 . .
O94 C94 H942 109.5 . .
H941 C94 H942 109.5 . .
O94 C94 H943 109.5 . .
H941 C94 H943 109.5 . .
H942 C94 H943 109.5 . .
C951 O951 H951 109.5 . .
O951 C951 H953 109.5 . .
O951 C951 H954 109.5 . .
H953 C951 H954 109.5 . .
O951 C951 H955 109.5 . .
H953 C951 H955 109.5 . .
H954 C951 H955 109.5 . .
C961 O961 H961 109.5 . .
O961 C961 H963 109.5 . .
O961 C961 H964 109.5 . .
H963 C961 H964 109.5 . .
O961 C961 H965 109.5 . .
H963 C961 H965 109.5 . .
H964 C961 H965 109.5 . .
C971 O971 H971 109.5 . .
O971 C971 H973 109.5 . .
O971 C971 H974 109.5 . .
H973 C971 H974 109.5 . .
O971 C971 H975 109.5 . .
H973 C971 H975 109.5 . .
H974 C971 H975 109.5 . .
C981 O981 H981 109.5 . .
O981 C981 H983 109.5 . .
O981 C981 H984 109.5 . .
H983 C981 H984 109.5 . .
O981 C981 H985 109.5 . .
H983 C981 H985 109.5 . .
H984 C981 H985 109.5 . .
C952 O952 H952 109.5 . .
O952 C952 H956 109.5 . .
O952 C952 H957 109.5 . .
H956 C952 H957 109.5 . .
O952 C952 H958 109.5 . .
H956 C952 H958 109.5 . .
H957 C952 H958 109.5 . .
C962 O962 H962 109.5 . .
O962 C962 H966 109.5 . .
O962 C962 H967 109.5 . .
H966 C962 H967 109.5 . .
O962 C962 H968 109.5 . .
H966 C962 H968 109.5 . .
H967 C962 H968 109.5 . .
C972 O972 H972 109.5 . .
O972 C972 H976 109.5 . .
O972 C972 H977 109.5 . .
H976 C972 H977 109.5 . .
O972 C972 H978 109.5 . .
H976 C972 H978 109.5 . .
H977 C972 H978 109.5 . .
C982 O982 Tl71 117.9(13) . .
C982 O982 H982 109.5 . .
Tl71 O982 H982 91.0 . .
O982 C982 H986 109.5 . .
O982 C982 H987 109.5 . .
H986 C982 H987 109.5 . .
O982 C982 H988 109.5 . .
H986 C982 H988 109.5 . .
H987 C982 H988 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 S22 3.0601(17) .
Tl1 S32 3.1733(16) .
Tl1 S42 3.1752(17) .
Tl1 S12 3.3641(17) .
Tl1 S11 3.3868(17) .
Tl2 S13 2.9769(17) .
Tl2 S21 3.103(7) .
Tl2 S211 3.185(8) .
Tl2 S63 3.2300(18) .
Tl2 S22 3.4028(18) .
Tl2 S12 3.4726(18) .
Tl2 S32 3.5089(16) .
Tl3 O94 2.778(7) 1_455
Tl3 S31 3.036(2) .
Tl3 S23 3.1696(18) .
Tl3 S22 3.2333(16) .
Tl3 S32 3.3041(17) .
Tl3 Tl41 3.719(4) .
Tl3 Tl4 3.8514(6) .
Tl4 S41 2.946(2) .
Tl4 S72 3.1244(18) 1_455
Tl4 S33 3.135(5) .
Tl4 S32 3.4988(17) .
Tl4 S42 3.577(2) .
Tl41 S42 3.157(6) .
Tl41 S72 3.267(5) 1_455
Tl41 S41 3.335(6) .
Tl41 S32 3.449(4) .
Tl41 S331 3.456(8) .
B1 N122 1.563(9) .
B1 N132 1.564(8) .
B1 N112 1.570(8) .
B1 H1 1.08(2) .
S11 C113 1.686(7) .
N111 C116 1.308(8) .
N111 N112 1.352(7) .
N112 C113 1.371(8) .
C113 C114 1.419(9) .
C114 C115 1.334(10) .
C114 H174 0.95 .
C115 C116 1.431(10) .
C115 H175 0.95 .
C116 C110 1.552(10) .
C110 C117 1.49(2) .
C110 C147 1.49(2) .
C110 C118 1.520(5) .
C110 C148 1.522(5) .
C110 C149 1.526(5) .
C110 C119 1.527(5) .
C117 H111 0.98 .
C117 H112 0.98 .
C117 H113 0.98 .
C118 H114 0.98 .
C118 H115 0.98 .
C118 H116 0.98 .
C119 H117 0.98 .
C119 H118 0.98 .
C119 H119 0.98 .
C147 H141 0.98 .
C147 H142 0.98 .
C147 H143 0.98 .
C148 H144 0.98 .
C148 H145 0.98 .
C148 H146 0.98 .
C149 H147 0.98 .
C149 H148 0.98 .
C149 H149 0.98 .
S12 C123 1.718(6) .
N121 C126 1.310(8) .
N121 N122 1.358(7) .
N122 C123 1.347(8) .
C123 C124 1.413(10) .
C124 C125 1.319(10) .
C124 H184 0.95 .
C125 C126 1.426(9) .
C125 H185 0.95 .
C126 C120 1.534(9) .
C120 C129 1.509(10) .
C120 C128 1.522(11) .
C120 C127 1.536(10) .
C127 H121 0.98 .
C127 H122 0.98 .
C127 H123 0.98 .
C128 H124 0.98 .
C128 H125 0.98 .
C128 H126 0.98 .
C129 H127 0.98 .
C129 H128 0.98 .
C129 H129 0.98 .
S13 C133 1.715(7) .
N131 C136 1.317(8) .
N131 N132 1.368(7) .
N132 C133 1.346(8) .
C133 C134 1.431(9) .
C134 C135 1.361(10) .
C134 H194 0.95 .
C135 C136 1.404(10) .
C135 H195 0.95 .
C136 C130 1.515(10) .
C130 C137 1.508(11) .
C130 C139 1.529(11) .
C130 C138 1.543(10) .
C137 H131 0.98 .
C137 H132 0.98 .
C137 H133 0.98 .
C138 H134 0.98 .
C138 H135 0.98 .
C138 H136 0.98 .
C139 H137 0.98 .
C139 H138 0.98 .
C139 H139 0.98 .
B2 N212 1.560(9) .
B2 N222 1.566(8) .
B2 N232 1.574(8) .
B2 H2 1.08(2) .
S21 C213 1.748(9) .
S21 Tl6 3.185(7) .
S211 C213 1.669(11) .
S211 Tl61 3.227(8) .
N211 C216 1.290(8) .
N211 N212 1.360(7) .
N212 C213 1.364(8) .
C213 C214 1.431(10) .
C214 C215 1.337(10) .
C214 H274 0.95 .
C215 C216 1.432(9) .
C215 H275 0.95 .
C216 C210 1.513(9) .
C210 C218 1.514(10) .
C210 C217 1.524(9) .
C210 C219 1.542(11) .
C217 H211 0.98 .
C217 H212 0.98 .
C217 H213 0.98 .
C218 H214 0.98 .
C218 H215 0.98 .
C218 H216 0.98 .
C219 H217 0.98 .
C219 H218 0.98 .
C219 H219 0.98 .
S22 C223 1.706(6) .
N221 C226 1.318(8) .
N221 N222 1.360(7) .
N222 C223 1.354(8) .
C223 C224 1.433(8) .
C224 C225 1.347(9) .
C224 H284 0.95 .
C225 C226 1.411(9) .
C225 H285 0.95 .
C226 C220 1.529(9) .
C220 C229 1.505(11) .
C220 C227 1.529(9) .
C220 C228 1.543(10) .
C227 H221 0.98 .
C227 H222 0.98 .
C227 H223 0.98 .
C228 H224 0.98 .
C228 H225 0.98 .
C228 H226 0.98 .
C229 H227 0.98 .
C229 H228 0.98 .
C229 H229 0.98 .
S23 C233 1.694(6) .
N231 C236 1.305(8) .
N231 N232 1.362(7) .
N232 C233 1.363(8) .
C233 C234 1.426(9) .
C234 C235 1.354(9) .
C234 H294 0.95 .
C235 C236 1.430(9) .
C235 H295 0.95 .
C236 C230 1.534(9) .
C230 C238 1.500(12) .
C230 C237 1.531(10) .
C230 C239 1.553(12) .
C237 H231 0.98 .
C237 H232 0.98 .
C237 H233 0.98 .
C238 H234 0.98 .
C238 H235 0.98 .
C238 H236 0.98 .
C239 H237 0.98 .
C239 H238 0.98 .
C239 H239 0.98 .
B3 N332 1.555(8) .
B3 N322 1.567(8) .
B3 N312 1.569(8) .
B3 H3 1.08(2) .
S31 C313 1.710(8) .
N311 C316 1.296(8) .
N311 N312 1.357(7) .
N312 C313 1.336(9) .
C313 C314 1.440(10) .
C314 C315 1.338(11) .
C314 H374 0.95 .
C315 C316 1.417(10) .
C315 H375 0.95 .
C316 C310 1.516(10) .
C310 C319 1.524(10) .
C310 C317 1.530(10) .
C310 C318 1.539(10) .
C317 H311 0.98 .
C317 H312 0.98 .
C317 H313 0.98 .
C318 H314 0.98 .
C318 H315 0.98 .
C318 H316 0.98 .
C319 H317 0.98 .
C319 H318 0.98 .
C319 H319 0.98 .
S32 C323 1.696(6) .
N321 C326 1.290(8) .
N321 N322 1.355(7) .
N322 C323 1.380(7) .
C323 C324 1.419(9) .
C324 C325 1.339(9) .
C324 H384 0.95 .
C325 C326 1.417(9) .
C325 H385 0.95 .
C326 C320 1.544(8) .
C320 C327 1.506(10) .
C320 C328 1.513(10) .
C320 C329 1.525(10) .
C327 H321 0.98 .
C327 H322 0.98 .
C327 H323 0.98 .
C328 H324 0.98 .
C328 H325 0.98 .
C328 H326 0.98 .
C329 H327 0.98 .
C329 H328 0.98 .
C329 H329 0.98 .
S33 C333 1.676(8) .
S33 Tl8 3.240(5) 1_455
S331 C333 1.822(9) .
S331 Tl81 3.137(6) 1_455
N331 C336 1.293(8) .
N331 N332 1.350(7) .
N332 C333 1.342(8) .
C333 C334 1.426(9) .
C334 C335 1.325(11) .
C334 H394 0.95 .
C335 C336 1.416(10) .
C335 H395 0.95 .
C336 C360 1.541(8) .
C336 C330 1.546(7) .
C330 C337 1.523(5) .
C330 C339 1.528(5) .
C330 C338 1.529(5) .
C337 H331 0.98 .
C337 H332 0.98 .
C337 H333 0.98 .
C338 H334 0.98 .
C338 H335 0.98 .
C338 H336 0.98 .
C339 H337 0.98 .
C339 H338 0.98 .
C339 H339 0.98 .
C360 C367 1.522(5) .
C360 C368 1.522(5) .
C360 C369 1.523(5) .
C367 H361 0.98 .
C367 H362 0.98 .
C367 H363 0.98 .
C368 H364 0.98 .
C368 H365 0.98 .
C368 H366 0.98 .
C369 H367 0.98 .
C369 H368 0.98 .
C369 H369 0.98 .
B4 N422 1.555(8) .
B4 N412 1.578(9) .
B4 N432 1.593(9) .
B4 H4 1.08(2) .
S41 C413 1.712(6) .
N411 C416 1.303(9) .
N411 N412 1.351(7) .
N412 C413 1.344(8) .
C413 C414 1.410(10) .
C414 C415 1.328(10) .
C414 H474 0.95 .
C415 C416 1.441(11) .
C415 H475 0.95 .
C416 C440 1.51(3) .
C416 C410 1.57(2) .
C410 C418 1.52(3) .
C410 C419 1.52(3) .
C410 C417 1.53(3) .
C417 H411 0.98 .
C417 H412 0.98 .
C417 H413 0.98 .
C418 H414 0.98 .
C418 H415 0.98 .
C418 H416 0.98 .
C419 H417 0.98 .
C419 H418 0.98 .
C419 H419 0.98 .
C440 C449 1.50(4) .
C440 C447 1.54(3) .
C440 C448 1.55(3) .
C447 H441 0.98 .
C447 H442 0.98 .
C447 H443 0.98 .
C448 H444 0.98 .
C448 H445 0.98 .
C448 H446 0.98 .
C449 H447 0.98 .
C449 H448 0.98 .
C449 H449 0.98 .
S42 C423 1.688(7) .
N421 C426 1.307(8) .
N421 N422 1.352(8) .
N422 C423 1.355(8) .
C423 C424 1.444(9) .
C424 C425 1.324(10) .
C424 H484 0.95 .
C425 C426 1.439(10) .
C425 H485 0.95 .
C426 C420 1.502(11) .
C420 C428 1.542(11) .
C420 C427 1.543(10) .
C420 C429 1.549(13) .
C427 H421 0.98 .
C427 H422 0.98 .
C427 H423 0.98 .
C428 H424 0.98 .
C428 H425 0.98 .
C428 H426 0.98 .
C429 H427 0.98 .
C429 H428 0.98 .
C429 H429 0.98 .
S43 C433 1.699(6) .
N431 C436 1.306(8) .
N431 N432 1.350(7) .
N432 C433 1.358(8) .
C433 C434 1.427(9) .
C434 C435 1.346(9) .
C434 H494 0.95 .
C435 C436 1.418(9) .
C435 H495 0.95 .
C436 C430 1.537(9) .
C430 C438 1.525(9) .
C430 C439 1.531(9) .
C430 C437 1.537(9) .
C437 H431 0.98 .
C437 H432 0.98 .
C437 H433 0.98 .
C438 H434 0.98 .
C438 H435 0.98 .
C438 H436 0.98 .
C439 H437 0.98 .
C439 H438 0.98 .
C439 H439 0.98 .
Tl5 S62 3.0603(17) .
Tl5 S73 3.2062(16) .
Tl5 S82 3.213(2) .
Tl5 S52 3.286(2) .
Tl5 S51 3.4790(17) .
Tl5 S83 3.5958(18) .
Tl6 S53 2.924(9) .
Tl6 S63 3.058(2) .
Tl6 S62 3.473(2) .
Tl6 S52 3.523(3) .
Tl7 S71 2.957(4) .
Tl7 Tl8 3.0705(12) .
Tl7 S62 3.1147(17) .
Tl7 S61 3.200(9) .
Tl7 S73 3.4084(18) .
Tl8 S81 2.993(5) .
Tl8 S73 3.2806(19) .
Tl8 S72 3.2913(19) .
Tl8 S82 3.441(2) .
Tl8 S62 3.5654(18) .
Tl61 S531 2.974(11) .
Tl61 S63 3.165(3) .
Tl61 S62 3.283(3) .
Tl61 Tl71 3.3259(16) .
Tl61 S52 3.474(3) .
Tl61 S73 3.576(2) .
Tl71 O982 2.850(15) .
Tl71 S711 3.092(3) .
Tl71 S611 3.177(9) .
Tl71 S73 3.2433(18) .
Tl81 S811 2.972(7) .
Tl81 S72 3.216(2) .
Tl81 S73 3.4648(19) .
Tl81 S82 3.526(2) .
B5 N522 1.565(10) .
B5 N512 1.567(9) .
B5 N532 1.569(9) .
B5 H5 1.08(2) .
S51 C513 1.699(7) .
N511 C516 1.302(8) .
N511 N512 1.365(7) .
N512 C513 1.368(8) .
C513 C514 1.422(9) .
C514 C515 1.342(10) .
C514 H574 0.95 .
C515 C516 1.424(9) .
C515 H575 0.95 .
C516 C510 1.528(10) .
C510 C547 1.519(5) .
C510 C517 1.522(5) .
C510 C549 1.523(5) .
C510 C519 1.523(5) .
C510 C548 1.524(5) .
C510 C518 1.526(5) .
C517 H511 0.98 .
C517 H512 0.98 .
C517 H513 0.98 .
C518 H514 0.98 .
C518 H515 0.98 .
C518 H516 0.98 .
C519 H517 0.98 .
C519 H518 0.98 .
C519 H519 0.98 .
C547 H541 0.98 .
C547 H542 0.98 .
C547 H543 0.98 .
C548 H544 0.98 .
C548 H545 0.98 .
C548 H546 0.98 .
C549 H547 0.98 .
C549 H548 0.98 .
C549 H549 0.98 .
S52 C523 1.716(7) .
N521 C526 1.316(9) .
N521 N522 1.357(7) .
N522 C523 1.315(9) .
C523 C524 1.420(11) .
C524 C525 1.340(10) .
C524 H584 0.95 .
C525 C526 1.407(10) .
C525 H585 0.95 .
C526 C520 1.523(9) .
C520 C528 1.513(10) .
C520 C527 1.540(11) .
C520 C529 1.544(10) .
C527 H521 0.98 .
C527 H522 0.98 .
C527 H523 0.98 .
C528 H524 0.98 .
C528 H525 0.98 .
C528 H526 0.98 .
C529 H527 0.98 .
C529 H528 0.98 .
C529 H529 0.98 .
S53 C533 1.711(15) .
S531 C533 1.74(2) .
N531 C536 1.319(8) .
N531 N532 1.372(8) .
N532 C533 1.341(9) .
C533 C534 1.428(9) .
C534 C535 1.367(10) .
C534 H594 0.95 .
C535 C536 1.409(10) .
C535 H595 0.95 .
C536 C530 1.522(10) .
C530 C539 1.519(10) .
C530 C538 1.534(10) .
C530 C537 1.549(10) .
C537 H531 0.98 .
C537 H532 0.98 .
C537 H533 0.98 .
C538 H534 0.98 .
C538 H535 0.98 .
C538 H536 0.98 .
C539 H537 0.98 .
C539 H538 0.98 .
C539 H539 0.98 .
B6 N632 1.548(9) .
B6 N612 1.565(9) .
B6 N622 1.573(8) .
B6 H6 1.08(2) .
S61 C613 1.692(18) .
S611 C643 1.70(2) .
N611 C646 1.29(2) .
N611 C616 1.328(17) .
N611 N612 1.362(8) .
N612 C613 1.354(16) .
N612 C643 1.395(18) .
C613 C614 1.42(2) .
C614 C615 1.374(18) .
C614 H674 0.95 .
C615 C616 1.42(2) .
C615 H675 0.95 .
C616 C610 1.542(8) .
C610 C617 1.522(5) .
C610 C618 1.524(5) .
C610 C619 1.524(5) .
C617 C640 1.54(2) .
C617 H611 0.98 .
C617 H612 0.98 .
C617 H613 0.98 .
C618 H614 0.98 .
C618 H615 0.98 .
C618 H616 0.98 .
C619 H617 0.98 .
C619 H618 0.98 .
C619 H619 0.98 .
C643 C644 1.40(2) .
C644 C645 1.36(2) .
C644 H604 0.95 .
C645 C646 1.41(2) .
C645 H605 0.95 .
C646 C640 1.55(2) .
C640 C648 1.55(3) .
C640 C649 1.55(3) .
C648 H644 0.98 .
C648 H645 0.98 .
C648 H646 0.98 .
C649 H647 0.98 .
C649 H648 0.98 .
C649 H649 0.98 .
S62 C623 1.703(6) .
N621 C626 1.321(8) .
N621 N622 1.354(7) .
N622 C623 1.352(8) .
C623 C624 1.438(8) .
C624 C625 1.360(9) .
C624 H684 0.95 .
C625 C626 1.410(9) .
C625 H685 0.95 .
C626 C620 1.531(9) .
C620 C627 1.537(10) .
C620 C629 1.538(9) .
C620 C628 1.547(9) .
C627 H621 0.98 .
C627 H622 0.98 .
C627 H623 0.98 .
C628 H624 0.98 .
C628 H625 0.98 .
C628 H626 0.98 .
C629 H627 0.98 .
C629 H628 0.98 .
C629 H629 0.98 .
S63 C633 1.701(6) .
N631 C636 1.294(8) .
N631 N632 1.358(7) .
N632 C633 1.362(7) .
C633 C634 1.424(9) .
C634 C635 1.337(9) .
C634 H694 0.95 .
C635 C636 1.434(9) .
C635 H695 0.95 .
C636 C630 1.518(9) .
C630 C637 1.514(9) .
C630 C639 1.523(9) .
C630 C638 1.543(9) .
C637 H631 0.98 .
C637 H632 0.98 .
C637 H633 0.98 .
C638 H634 0.98 .
C638 H635 0.98 .
C638 H636 0.98 .
C639 H637 0.98 .
C639 H638 0.98 .
C639 H639 0.98 .
B7 N712 1.512(14) .
B7 N722 1.541(9) .
B7 N732 1.557(9) .
B7 N742 1.637(16) .
B7 H7 1.08(2) .
S71 C713 1.709(14) .
N711 C716 1.30(2) .
N711 N712 1.38(2) .
N712 C713 1.345(18) .
C713 C714 1.465(17) .
C714 C715 1.337(18) .
C714 H774 0.95 .
C715 C716 1.430(17) .
C715 H775 0.95 .
C716 C710 1.541(8) .
C710 C717 1.50(2) .
C710 C719 1.523(4) .
C710 C718 1.524(5) .
C717 H711 0.98 .
C717 H712 0.98 .
C717 H713 0.98 .
C718 H714 0.98 .
C718 H715 0.98 .
C718 H716 0.98 .
C719 H717 0.98 .
C719 H718 0.98 .
C719 H719 0.98 .
S711 C743 1.716(15) .
N741 C746 1.31(2) .
N741 N742 1.34(2) .
N742 C743 1.37(2) .
C743 C744 1.408(19) .
C744 C745 1.34(2) .
C744 H704 0.95 .
C745 C746 1.40(2) .
C745 H705 0.95 .
C746 C740 1.542(8) .
C740 C749 1.522(5) .
C740 C747 1.522(5) .
C740 C748 1.523(5) .
C747 H741 0.98 .
C747 H742 0.98 .
C747 H743 0.98 .
C748 H744 0.98 .
C748 H745 0.98 .
C748 H746 0.98 .
C749 H747 0.98 .
C749 H748 0.98 .
C749 H749 0.98 .
S72 C723 1.713(7) .
N721 C726 1.302(10) .
N721 N722 1.363(7) .
N722 C723 1.350(9) .
C723 C724 1.422(10) .
C724 C725 1.340(13) .
C724 H784 0.95 .
C725 C726 1.436(14) .
C725 H785 0.95 .
C726 C720 1.529(14) .
C726 C750 1.545(8) .
C720 C729 1.505(18) .
C720 C727 1.526(19) .
C720 C728 1.53(2) .
C727 H721 0.98 .
C727 H722 0.98 .
C727 H723 0.98 .
C728 H724 0.98 .
C728 H725 0.98 .
C728 H726 0.98 .
C729 H727 0.98 .
C729 H728 0.98 .
C729 H729 0.98 .
C750 C759 1.523(5) .
C750 C758 1.525(5) .
C750 C757 1.525(5) .
C757 H751 0.98 .
C757 H752 0.98 .
C757 H753 0.98 .
C758 H754 0.98 .
C758 H755 0.98 .
C758 H756 0.98 .
C759 H757 0.98 .
C759 H758 0.98 .
C759 H759 0.98 .
S73 C733 1.697(7) .
N731 C736 1.294(9) .
N731 N732 1.357(7) .
N732 C733 1.361(8) .
C733 C734 1.434(10) .
C734 C735 1.339(10) .
C734 H794 0.95 .
C735 C736 1.412(10) .
C735 H795 0.95 .
C736 C730 1.517(9) .
C730 C769 1.513(5) .
C730 C737 1.520(5) .
C730 C767 1.521(5) .
C730 C738 1.522(5) .
C730 C768 1.525(5) .
C730 C739 1.532(5) .
C737 H731 0.98 .
C737 H732 0.98 .
C737 H733 0.98 .
C738 H734 0.98 .
C738 H735 0.98 .
C738 H736 0.98 .
C739 H737 0.98 .
C739 H738 0.98 .
C739 H739 0.98 .
C767 H761 0.98 .
C767 H762 0.98 .
C767 H763 0.98 .
C768 H764 0.9799 .
C768 H765 0.9799 .
C768 H766 0.9801 .
C769 H767 0.98 .
C769 H768 0.98 .
C769 H769 0.9801 .
B8 N812 1.51(2) .
B8 N822 1.545(9) .
B8 N832 1.579(10) .
B8 N842 1.63(2) .
B8 H8 1.08(2) .
S81 C813 1.699(14) .
N811 C816 1.33(2) .
N811 N812 1.40(2) .
N812 C813 1.33(2) .
C813 C814 1.364(19) .
C814 C815 1.377(17) .
C814 H874 0.95 .
C815 C816 1.433(19) .
C815 H875 0.95 .
C816 C810 1.507(19) .
C810 C818 1.55(2) .
C810 C817 1.56(2) .
C810 C819 1.57(2) .
C817 H811 0.98 .
C817 H812 0.98 .
C817 H813 0.98 .
C818 H814 0.98 .
C818 H815 0.98 .
C818 H816 0.98 .
C819 H817 0.98 .
C819 H818 0.98 .
C819 H819 0.98 .
S811 C843 1.773(17) .
N841 C846 1.26(2) .
N841 N842 1.34(2) .
N842 C843 1.35(2) .
C843 C844 1.41(2) .
C844 C845 1.31(2) .
C844 H804 0.95 .
C845 C846 1.52(2) .
C845 H805 0.95 .
C846 C840 1.542(8) .
C840 C849 1.523(5) .
C840 C848 1.523(5) .
C840 C847 1.524(5) .
C847 H841 0.98 .
C847 H842 0.98 .
C847 H843 0.98 .
C848 H844 0.98 .
C848 H845 0.98 .
C848 H846 0.98 .
C849 H847 0.98 .
C849 H848 0.98 .
C849 H849 0.98 .
S82 C823 1.691(7) .
N821 C826 1.305(8) .
N821 N822 1.331(8) .
N822 C823 1.346(9) .
C823 C824 1.444(10) .
C824 C825 1.325(10) .
C824 H884 0.95 .
C825 C826 1.437(10) .
C825 H885 0.95 .
C826 C820 1.519(10) .
C820 C828 1.534(10) .
C820 C829 1.535(10) .
C820 C827 1.543(11) .
C827 H821 0.98 .
C827 H822 0.98 .
C827 H823 0.98 .
C828 H824 0.98 .
C828 H825 0.98 .
C828 H826 0.98 .
C829 H827 0.98 .
C829 H828 0.98 .
C829 H829 0.98 .
S83 C833 1.698(7) .
N831 C836 1.317(10) .
N831 N832 1.358(8) .
N832 C833 1.363(9) .
C833 C834 1.419(10) .
C834 C835 1.340(10) .
C834 H894 0.95 .
C835 C836 1.413(10) .
C835 H895 0.95 .
C836 C860 1.542(8) .
C836 C830 1.544(7) .
C830 C837 1.524(5) .
C830 C839 1.524(5) .
C830 C838 1.526(5) .
C837 H831 0.98 .
C837 H832 0.98 .
C837 H833 0.98 .
C838 H834 0.98 .
C838 H835 0.98 .
C838 H836 0.98 .
C839 H837 0.98 .
C839 H838 0.98 .
C839 H839 0.98 .
C860 C868 1.522(5) .
C860 C867 1.524(5) .
C860 C869 1.524(5) .
C867 H861 0.98 .
C867 H862 0.98 .
C867 H863 0.98 .
C868 H864 0.98 .
C868 H865 0.98 .
C868 H866 0.98 .
C869 H867 0.98 .
C869 H868 0.98 .
C869 H869 0.98 .
O91 C91 1.385(10) .
O91 H91 0.84 .
C91 H911 0.98 .
C91 H912 0.98 .
C91 H913 0.98 .
O92 C92 1.417(9) .
O92 H92 0.84 .
C92 H921 0.98 .
C92 H922 0.98 .
C92 H923 0.98 .
O93 C93 1.371(11) .
O93 H93 0.84 .
C93 H931 0.98 .
C93 H932 0.98 .
C93 H933 0.98 .
O94 C94 1.366(10) .
O94 H94 0.84 .
C94 H941 0.98 .
C94 H942 0.98 .
C94 H943 0.98 .
O951 C951 1.369(15) .
O951 H951 0.84 .
C951 H953 0.98 .
C951 H954 0.98 .
C951 H955 0.98 .
O961 C961 1.362(16) .
O961 H961 0.84 .
C961 H963 0.98 .
C961 H964 0.98 .
C961 H965 0.98 .
O971 C971 1.335(15) .
O971 H971 0.84 .
C971 H973 0.98 .
C971 H974 0.98 .
C971 H975 0.98 .
O981 C981 1.380(16) .
O981 H981 0.84 .
C981 H983 0.98 .
C981 H984 0.98 .
C981 H985 0.98 .
O952 C952 1.341(16) .
O952 H952 0.84 .
C952 H956 0.98 .
C952 H957 0.98 .
C952 H958 0.98 .
O962 C962 1.353(16) .
O962 H962 0.84 .
C962 H966 0.98 .
C962 H967 0.98 .
C962 H968 0.98 .
O972 C972 1.368(16) .
O972 H972 0.84 .
C972 H976 0.98 .
C972 H977 0.98 .
C972 H978 0.98 .
O982 C982 1.381(16) .
O982 H982 0.84 .
C982 H986 0.98 .
C982 H987 0.98 .
C982 H988 0.98 .
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
_geom_torsion_site_symmetry_1
C116 N111 N112 C113 1.8(9) .
C116 N111 N112 B1 -178.1(6) .
N122 B1 N112 N111 -109.8(6) .
N132 B1 N112 N111 4.8(7) .
N122 B1 N112 C113 70.4(7) .
N132 B1 N112 C113 -175.0(5) .
N111 N112 C113 C114 -2.9(9) .
B1 N112 C113 C114 176.9(6) .
N111 N112 C113 S11 176.1(5) .
B1 N112 C113 S11 -4.1(9) .
Tl1 S11 C113 N112 18.7(7) .
Tl1 S11 C113 C114 -162.4(5) .
N112 C113 C114 C115 2.2(10) .
S11 C113 C114 C115 -176.8(6) .
C113 C114 C115 C116 -0.6(11) .
N112 N111 C116 C115 0.2(10) .
N112 N111 C116 C110 -178.2(6) .
C114 C115 C116 N111 -0.7(11) .
C114 C115 C116 C110 177.5(7) .
N111 C116 C110 C117 54.5(13) .
C115 C116 C110 C117 -123.7(12) .
N111 C116 C110 C147 -152.1(12) .
C115 C116 C110 C147 29.6(14) .
N111 C116 C110 C118 -69.6(12) .
C115 C116 C110 C118 112.1(12) .
N111 C116 C110 C148 81.7(12) .
C115 C116 C110 C148 -96.6(12) .
N111 C116 C110 C149 -33.7(13) .
C115 C116 C110 C149 148.0(12) .
N111 C116 C110 C119 169.0(12) .
C115 C116 C110 C119 -9.2(14) .
C126 N121 N122 C123 3.3(8) .
C126 N121 N122 B1 -178.6(6) .
N132 B1 N122 C123 72.2(7) .
N112 B1 N122 C123 -172.6(5) .
N132 B1 N122 N121 -106.0(5) .
N112 B1 N122 N121 9.3(7) .
N121 N122 C123 C124 -4.7(8) .
B1 N122 C123 C124 177.4(6) .
N121 N122 C123 S12 176.4(4) .
B1 N122 C123 S12 -1.5(8) .
Tl1 S12 C123 N122 75.5(5) .
Tl2 S12 C123 N122 12.7(7) .
Tl1 S12 C123 C124 -103.3(5) .
Tl2 S12 C123 C124 -166.2(4) .
N122 C123 C124 C125 3.2(10) .
S12 C123 C124 C125 -177.9(6) .
C123 C124 C125 C126 -0.5(11) .
N122 N121 C126 C125 -0.3(9) .
N122 N121 C126 C120 177.9(5) .
C124 C125 C126 N121 -1.0(10) .
C124 C125 C126 C120 -179.2(6) .
N121 C126 C120 C129 -117.0(7) .
C125 C126 C120 C129 61.3(8) .
N121 C126 C120 C128 123.2(7) .
C125 C126 C120 C128 -58.6(9) .
N121 C126 C120 C127 2.1(9) .
C125 C126 C120 C127 -179.7(6) .
C136 N131 N132 C133 1.0(8) .
C136 N131 N132 B1 176.6(5) .
N122 B1 N132 C133 -157.1(5) .
N112 B1 N132 C133 85.7(7) .
N122 B1 N132 N131 27.5(6) .
N112 B1 N132 N131 -89.8(6) .
N131 N132 C133 C134 -4.2(8) .
B1 N132 C133 C134 -179.3(5) .
N131 N132 C133 S13 175.4(4) .
B1 N132 C133 S13 0.4(8) .
Tl2 S13 C133 N132 81.6(5) .
Tl2 S13 C133 C134 -98.8(5) .
N132 C133 C134 C135 4.3(9) .
S13 C133 C134 C135 -175.3(5) .
C133 C134 C135 C136 -1.5(10) .
N132 N131 C136 C135 2.0(9) .
N132 N131 C136 C130 -180.0(5) .
C134 C135 C136 N131 -1.7(10) .
C134 C135 C136 C130 -179.6(6) .
N131 C136 C130 C137 -115.4(7) .
C135 C136 C130 C137 62.5(9) .
N131 C136 C130 C139 5.2(9) .
C135 C136 C130 C139 -176.9(7) .
N131 C136 C130 C138 125.0(6) .
C135 C136 C130 C138 -57.0(8) .
C216 N211 N212 C213 -6.2(9) .
C216 N211 N212 B2 169.1(5) .
N222 B2 N212 N211 88.6(6) .
N232 B2 N212 N211 -27.3(6) .
N222 B2 N212 C213 -96.1(7) .
N232 B2 N212 C213 148.0(6) .
N211 N212 C213 C214 9.1(10) .
B2 N212 C213 C214 -165.7(6) .
N211 N212 C213 S211 -161.3(6) .
B2 N212 C213 S211 23.9(10) .
N211 N212 C213 S21 176.7(5) .
B2 N212 C213 S21 1.8(9) .
Tl2 S211 C213 N212 -15.8(9) .
Tl61 S211 C213 N212 167.7(5) .
Tl2 S211 C213 C214 174.1(5) .
Tl61 S211 C213 C214 -2.4(8) .
Tl2 S21 C213 N212 26.6(8) .
Tl6 S21 C213 N212 170.0(5) .
Tl2 S21 C213 C214 -166.6(5) .
Tl6 S21 C213 C214 -23.1(8) .
N212 C213 C214 C215 -6.5(11) .
S211 C213 C214 C215 164.4(6) .
S21 C213 C214 C215 -174.0(6) .
C213 C214 C215 C216 1.1(11) .
N212 N211 C216 C215 0.2(9) .
N212 N211 C216 C210 -177.4(5) .
C214 C215 C216 N211 2.2(10) .
C214 C215 C216 C210 179.6(7) .
N211 C216 C210 C218 -125.9(7) .
C215 C216 C210 C218 56.5(9) .
N211 C216 C210 C217 -6.2(9) .
C215 C216 C210 C217 176.3(6) .
N211 C216 C210 C219 114.2(7) .
C215 C216 C210 C219 -63.3(8) .
C226 N221 N222 C223 -0.3(8) .
C226 N221 N222 B2 -172.3(5) .
N212 B2 N222 C223 165.5(5) .
N232 B2 N222 C223 -78.8(7) .
N212 B2 N222 N221 -22.3(7) .
N232 B2 N222 N221 93.4(6) .
N221 N222 C223 C224 0.5(9) .
B2 N222 C223 C224 172.0(5) .
N221 N222 C223 S22 -178.7(4) .
B2 N222 C223 S22 -7.2(8) .
Tl1 S22 C223 N222 -154.8(4) .
Tl3 S22 C223 N222 6.7(6) .
Tl2 S22 C223 N222 -73.0(5) .
Tl1 S22 C223 C224 26.0(6) .
Tl3 S22 C223 C224 -172.5(4) .
Tl2 S22 C223 C224 107.8(5) .
N222 C223 C224 C225 0.2(9) .
S22 C223 C224 C225 179.4(5) .
C223 C224 C225 C226 -1.1(10) .
N222 N221 C226 C225 -0.7(9) .
N222 N221 C226 C220 179.8(5) .
C224 C225 C226 N221 1.4(10) .
C224 C225 C226 C220 -179.1(6) .
N221 C226 C220 C229 -4.2(9) .
C225 C226 C220 C229 176.3(7) .
N221 C226 C220 C227 -125.0(6) .
C225 C226 C220 C227 55.5(9) .
N221 C226 C220 C228 116.6(7) .
C225 C226 C220 C228 -62.9(8) .
C236 N231 N232 C233 1.8(9) .
C236 N231 N232 B2 -174.6(6) .
N212 B2 N232 N231 112.9(5) .
N222 B2 N232 N231 -5.1(7) .
N212 B2 N232 C233 -63.5(7) .
N222 B2 N232 C233 178.5(5) .
N231 N232 C233 C234 -3.0(9) .
B2 N232 C233 C234 173.1(6) .
N231 N232 C233 S23 177.3(4) .
B2 N232 C233 S23 -6.6(8) .
Tl3 S23 C233 N232 -65.4(5) .
Tl3 S23 C233 C234 114.9(6) .
N232 C233 C234 C235 0.6(10) .
S23 C233 C234 C235 -179.6(6) .
C233 C234 C235 C236 2.6(11) .
N232 N231 C236 C235 1.8(10) .
N232 N231 C236 C230 -179.6(6) .
C234 C235 C236 N231 -4.0(11) .
C234 C235 C236 C230 177.6(7) .
N231 C236 C230 C238 124.3(8) .
C235 C236 C230 C238 -57.1(11) .
N231 C236 C230 C237 5.0(10) .
C235 C236 C230 C237 -176.4(7) .
N231 C236 C230 C239 -114.6(7) .
C235 C236 C230 C239 63.9(9) .
C316 N311 N312 C313 -3.9(9) .
C316 N311 N312 B3 174.7(5) .
N332 B3 N312 C313 -92.3(7) .
N322 B3 N312 C313 150.7(6) .
N332 B3 N312 N311 89.1(6) .
N322 B3 N312 N311 -27.9(6) .
N311 N312 C313 C314 5.7(10) .
B3 N312 C313 C314 -172.8(6) .
N311 N312 C313 S31 -172.0(5) .
B3 N312 C313 S31 9.5(9) .
Tl3 S31 C313 N312 -61.4(6) .
Tl3 S31 C313 C314 121.0(6) .
N312 C313 C314 C315 -2.6(12) .
S31 C313 C314 C315 175.2(7) .
C313 C314 C315 C316 -2.0(13) .
N312 N311 C316 C315 -1.1(9) .
N312 N311 C316 C310 179.2(5) .
C314 C315 C316 N311 4.0(12) .
C314 C315 C316 C310 -176.4(7) .
N311 C316 C310 C319 4.5(9) .
C315 C316 C310 C319 -175.2(7) .
N311 C316 C310 C317 124.6(7) .
C315 C316 C310 C317 -55.1(9) .
N311 C316 C310 C318 -114.7(7) .
C315 C316 C310 C318 65.6(8) .
C326 N321 N322 C323 1.2(8) .
C326 N321 N322 B3 -170.7(5) .
N332 B3 N322 N321 -12.6(7) .
N312 B3 N322 N321 105.1(5) .
N332 B3 N322 C323 175.1(5) .
N312 B3 N322 C323 -67.2(6) .
N321 N322 C323 C324 -1.6(8) .
B3 N322 C323 C324 170.2(5) .
N321 N322 C323 S32 177.5(4) .
B3 N322 C323 S32 -10.7(7) .
Tl1 S32 C323 N322 -154.1(4) .
Tl3 S32 C323 N322 -22.7(6) .
Tl41 S32 C323 N322 -77.4(5) .
Tl4 S32 C323 N322 -73.2(5) .
Tl2 S32 C323 N322 105.4(5) .
Tl1 S32 C323 C324 24.9(6) .
Tl3 S32 C323 C324 156.4(4) .
Tl41 S32 C323 C324 101.6(5) .
Tl4 S32 C323 C324 105.8(5) .
Tl2 S32 C323 C324 -75.6(7) .
N322 C323 C324 C325 0.3(9) .
S32 C323 C324 C325 -178.8(5) .
C323 C324 C325 C326 1.3(10) .
N322 N321 C326 C325 0.5(9) .
N322 N321 C326 C320 179.5(5) .
C324 C325 C326 N321 -1.8(10) .
C324 C325 C326 C320 179.3(6) .
N321 C326 C320 C327 25.4(9) .
C325 C326 C320 C327 -155.6(7) .
N321 C326 C320 C328 -95.2(7) .
C325 C326 C320 C328 83.8(7) .
N321 C326 C320 C329 146.9(6) .
C325 C326 C320 C329 -34.1(9) .
C336 N331 N332 C333 -1.7(10) .
C336 N331 N332 B3 178.3(6) .
N322 B3 N332 C333 -88.2(7) .
N312 B3 N332 C333 157.4(6) .
N322 B3 N332 N331 91.9(6) .
N312 B3 N332 N331 -22.5(7) .
N331 N332 C333 C334 5.8(10) .
B3 N332 C333 C334 -174.1(7) .
N331 N332 C333 S33 -162.2(6) .
B3 N332 C333 S33 17.8(10) .
N331 N332 C333 S331 172.7(5) .
B3 N332 C333 S331 -7.2(9) .
Tl4 S33 C333 N332 -3.1(9) .
Tl8 S33 C333 N332 -177.6(5) 1_455
Tl4 S33 C333 C334 -171.1(5) .
Tl8 S33 C333 C334 14.4(8) 1_455
Tl81 S331 C333 N332 -175.2(5) 1_455
Tl41 S331 C333 N332 36.7(8) .
Tl81 S331 C333 C334 -9.3(8) 1_455
Tl41 S331 C333 C334 -157.4(6) .
N332 C333 C334 C335 -5.8(12) .
S33 C333 C334 C335 163.1(7) .
S331 C333 C334 C335 -171.9(7) .
C333 C334 C335 C336 1.8(13) .
N332 N331 C336 C335 -2.7(11) .
N332 N331 C336 C360 163.4(11) .
N332 N331 C336 C330 179.8(6) .
C334 C335 C336 N331 2.6(12) .
C334 C335 C336 C360 -164.6(12) .
C334 C335 C336 C330 179.6(8) .
N331 C336 C330 C337 171.7(8) .
C335 C336 C330 C337 -5.6(13) .
N331 C336 C330 C339 -68.2(8) .
C335 C336 C330 C339 114.6(9) .
N331 C336 C330 C338 50.7(9) .
C335 C336 C330 C338 -126.6(8) .
N331 C336 C360 C367 124.1(13) .
C335 C336 C360 C367 -68.7(13) .
N331 C336 C360 C368 7.6(17) .
C335 C336 C360 C368 174.7(12) .
N331 C336 C360 C369 -117.1(14) .
C335 C336 C360 C369 50.1(15) .
C416 N411 N412 C413 -0.9(11) .
C416 N411 N412 B4 170.3(7) .
N422 B4 N412 C413 -172.4(6) .
N432 B4 N412 C413 72.8(7) .
N422 B4 N412 N411 16.4(7) .
N432 B4 N412 N411 -98.5(6) .
N411 N412 C413 C414 -0.8(10) .
B4 N412 C413 C414 -171.1(6) .
N411 N412 C413 S41 178.4(5) .
B4 N412 C413 S41 8.1(9) .
Tl4 S41 C413 N412 71.7(6) .
Tl41 S41 C413 N412 67.7(6) .
Tl4 S41 C413 C414 -109.2(6) .
Tl41 S41 C413 C414 -113.1(6) .
N412 C413 C414 C415 3.3(12) .
S41 C413 C414 C415 -175.9(7) .
C413 C414 C415 C416 -3.9(13) .
N412 N411 C416 C415 0.2(12) .
N412 N411 C416 C440 173.0(15) .
N412 N411 C416 C410 -170.5(13) .
C414 C415 C416 N411 2.2(13) .
C414 C415 C416 C440 -170.9(15) .
C414 C415 C416 C410 171.4(14) .
N411 C416 C410 C418 13(2) .
C415 C416 C410 C418 -157.4(15) .
N411 C416 C410 C419 141.5(16) .
C415 C416 C410 C419 -28(3) .
N411 C416 C410 C417 -108.7(14) .
C415 C416 C410 C417 81(2) .
N411 C416 C440 C449 105.7(18) .
C415 C416 C440 C449 -81.4(19) .
N411 C416 C440 C447 -133.6(18) .
C415 C416 C440 C447 39(3) .
N411 C416 C440 C448 -14(2) .
C415 C416 C440 C448 158.8(14) .
C426 N421 N422 C423 4.2(9) .
C426 N421 N422 B4 -173.5(6) .
N412 B4 N422 N421 -95.9(6) .
N432 B4 N422 N421 18.3(7) .
N412 B4 N422 C423 86.4(7) .
N432 B4 N422 C423 -159.4(5) .
N421 N422 C423 C424 -7.2(9) .
B4 N422 C423 C424 170.3(6) .
N421 N422 C423 S42 172.5(5) .
B4 N422 C423 S42 -10.0(8) .
Tl41 S42 C423 N422 10.7(7) .
Tl1 S42 C423 N422 91.4(5) .
Tl4 S42 C423 N422 9.4(7) .
Tl41 S42 C423 C424 -169.7(4) .
Tl1 S42 C423 C424 -88.9(5) .
Tl4 S42 C423 C424 -170.9(4) .
N422 C423 C424 C425 2.2(10) .
S42 C423 C424 C425 -177.5(6) .
C423 C424 C425 C426 5.2(12) .
N422 N421 C426 C425 4.0(11) .
N422 N421 C426 C420 178.4(6) .
C424 C425 C426 N421 -8.5(12) .
C424 C425 C426 C420 177.4(8) .
N421 C426 C420 C428 130.5(8) .
C425 C426 C420 C428 -55.2(11) .
N421 C426 C420 C427 11.8(11) .
C425 C426 C420 C427 -173.9(8) .
N421 C426 C420 C429 -108.1(8) .
C425 C426 C420 C429 66.2(10) .
C436 N431 N432 C433 3.9(8) .
C436 N431 N432 B4 -176.7(5) .
N422 B4 N432 N431 -110.0(5) .
N412 B4 N432 N431 4.8(7) .
N422 B4 N432 C433 69.3(7) .
N412 B4 N432 C433 -175.9(5) .
N431 N432 C433 C434 -5.7(8) .
B4 N432 C433 C434 175.1(5) .
N431 N432 C433 S43 173.0(4) .
B4 N432 C433 S43 -6.2(8) .
N432 C433 C434 C435 3.0(9) .
S43 C433 C434 C435 -175.7(5) .
C433 C434 C435 C436 1.0(9) .
N432 N431 C436 C435 0.6(9) .
N432 N431 C436 C430 -178.0(5) .
C434 C435 C436 N431 -2.9(9) .
C434 C435 C436 C430 175.5(6) .
N431 C436 C430 C438 -177.4(5) .
C435 C436 C430 C438 4.1(9) .
N431 C436 C430 C439 62.0(7) .
C435 C436 C430 C439 -116.5(7) .
N431 C436 C430 C437 -57.3(7) .
C435 C436 C430 C437 124.2(7) .
C516 N511 N512 C513 -1.6(9) .
C516 N511 N512 B5 177.6(6) .
N522 B5 N512 N511 109.7(6) .
N532 B5 N512 N511 -5.0(8) .
N522 B5 N512 C513 -71.0(8) .
N532 B5 N512 C513 174.2(6) .
N511 N512 C513 C514 2.5(9) .
B5 N512 C513 C514 -176.6(6) .
N511 N512 C513 S51 -175.4(5) .
B5 N512 C513 S51 5.4(9) .
Tl5 S51 C513 N512 -19.8(7) .
Tl5 S51 C513 C514 162.4(5) .
N512 C513 C514 C515 -1.6(10) .
S51 C513 C514 C515 176.4(6) .
C513 C514 C515 C516 -0.3(11) .
N512 N511 C516 C515 -0.5(10) .
N512 N511 C516 C510 179.4(6) .
C514 C515 C516 N511 1.4(11) .
C514 C515 C516 C510 -178.4(7) .
N511 C516 C510 C547 165.2(11) .
C515 C516 C510 C547 -14.9(13) .
N511 C516 C510 C517 -36.4(13) .
C515 C516 C510 C517 143.4(13) .
N511 C516 C510 C549 38.0(14) .
C515 C516 C510 C549 -142.2(14) .
N511 C516 C510 C519 -158.7(13) .
C515 C516 C510 C519 21.1(15) .
N511 C516 C510 C548 -72.8(13) .
C515 C516 C510 C548 107.0(13) .
N511 C516 C510 C518 84.3(11) .
C515 C516 C510 C518 -95.9(12) .
C526 N521 N522 C523 -3.9(9) .
C526 N521 N522 B5 179.8(6) .
N512 B5 N522 C523 173.1(6) .
N532 B5 N522 C523 -71.2(8) .
N512 B5 N522 N521 -10.4(7) .
N532 B5 N522 N521 105.3(6) .
N521 N522 C523 C524 5.1(10) .
B5 N522 C523 C524 -178.8(6) .
N521 N522 C523 S52 -176.8(5) .
B5 N522 C523 S52 -0.7(9) .
Tl5 S52 C523 N522 -76.0(6) .
Tl61 S52 C523 N522 -12.7(8) .
Tl6 S52 C523 N522 -5.3(8) .
Tl5 S52 C523 C524 102.1(6) .
Tl61 S52 C523 C524 165.3(4) .
Tl6 S52 C523 C524 172.8(4) .
N522 C523 C524 C525 -3.5(10) .
S52 C523 C524 C525 178.3(6) .
C523 C524 C525 C526 0.9(11) .
N522 N521 C526 C525 0.8(9) .
N522 N521 C526 C520 -177.3(5) .
C524 C525 C526 N521 0.5(11) .
C524 C525 C526 C520 178.5(7) .
N521 C526 C520 C528 -1.6(9) .
C525 C526 C520 C528 -179.7(7) .
N521 C526 C520 C527 118.5(7) .
C525 C526 C520 C527 -59.5(9) .
N521 C526 C520 C529 -123.6(7) .
C525 C526 C520 C529 58.3(9) .
C536 N531 N532 C533 -3.3(10) .
C536 N531 N532 B5 -179.3(6) .
N522 B5 N532 C533 156.4(6) .
N512 B5 N532 C533 -85.8(8) .
N522 B5 N532 N531 -27.7(7) .
N512 B5 N532 N531 90.2(6) .
N531 N532 C533 C534 6.5(10) .
B5 N532 C533 C534 -178.0(6) .
N531 N532 C533 S53 -166.7(6) .
B5 N532 C533 S53 8.9(10) .
N531 N532 C533 S531 178.4(7) .
B5 N532 C533 S531 -6.0(10) .
Tl6 S53 C533 N532 -88.9(7) .
Tl6 S53 C533 C534 97.9(6) .
Tl61 S531 C533 N532 -80.9(8) .
Tl61 S531 C533 C534 90.7(7) .
N532 C533 C534 C535 -4.9(10) .
S53 C533 C534 C535 168.8(6) .
S531 C533 C534 C535 -176.6(7) .
C533 C534 C535 C536 0.4(10) .
N532 N531 C536 C535 -1.5(10) .
N532 N531 C536 C530 179.9(6) .
C534 C535 C536 N531 2.8(10) .
C534 C535 C536 C530 -178.7(6) .
N531 C536 C530 C539 116.3(7) .
C535 C536 C530 C539 -62.3(9) .
N531 C536 C530 C538 -4.5(9) .
C535 C536 C530 C538 176.9(7) .
N531 C536 C530 C537 -123.2(7) .
C535 C536 C530 C537 58.2(9) .
C616 N611 N612 C613 1.7(13) .
C646 N611 N612 C643 0.8(15) .
C646 N611 N612 B6 -169.1(10) .
C616 N611 N612 B6 171.9(9) .
N632 B6 N612 C613 58.3(11) .
N622 B6 N612 C613 177.7(9) .
N632 B6 N612 N611 -110.8(6) .
N622 B6 N612 N611 8.6(7) .
N632 B6 N612 C643 77.9(10) .
N622 B6 N612 C643 -162.6(9) .
N611 N612 C613 C614 -2.7(17) .
B6 N612 C613 C614 -171.5(10) .
N611 N612 C613 S61 -178.8(7) .
B6 N612 C613 S61 12.4(15) .
Tl7 S61 C613 N612 65.7(10) .
Tl7 S61 C613 C614 -110.5(12) .
N612 C613 C614 C615 4(2) .
S61 C613 C614 C615 -179.8(12) .
C613 C614 C615 C616 -5(2) .
N612 N611 C616 C615 -2.3(17) .
N612 N611 C616 C610 176.4(10) .
C614 C615 C616 N611 4(2) .
C614 C615 C616 C610 -175.0(13) .
N611 C616 C610 C617 1.0(17) .
C615 C616 C610 C617 179.7(12) .
N611 C616 C610 C618 -118.8(13) .
C615 C616 C610 C618 59.9(16) .
N611 C616 C610 C619 113.9(13) .
C615 C616 C610 C619 -67.4(15) .
N611 N612 C643 C644 3(2) .
B6 N612 C643 C644 173.1(11) .
N611 N612 C643 S611 -179.0(9) .
B6 N612 C643 S611 -9.2(18) .
Tl71 S611 C643 N612 61.8(15) .
Tl71 S611 C643 C644 -120.6(14) .
N612 C643 C644 C645 -3(2) .
S611 C643 C644 C645 179.4(14) .
C643 C644 C645 C646 -1(3) .
N612 N611 C646 C645 -6(2) .
N612 N611 C646 C640 -179.1(12) .
C644 C645 C646 N611 6(3) .
C644 C645 C646 C640 178.7(18) .
N611 C646 C640 C617 -12(2) .
C645 C646 C640 C617 174.9(16) .
N611 C646 C640 C648 -127.5(15) .
C645 C646 C640 C648 59(2) .
N611 C646 C640 C649 116.4(17) .
C645 C646 C640 C649 -57(2) .
C626 N621 N622 C623 -0.1(8) .
C626 N621 N622 B6 172.4(5) .
N632 B6 N622 C623 -166.3(5) .
N612 B6 N622 C623 75.7(7) .
N632 B6 N622 N621 21.1(7) .
N612 B6 N622 N621 -96.9(6) .
N621 N622 C623 C624 -0.7(9) .
B6 N622 C623 C624 -172.6(6) .
N621 N622 C623 S62 178.6(4) .
B6 N622 C623 S62 6.7(8) .
Tl5 S62 C623 N622 156.9(4) .
Tl7 S62 C623 N622 -13.4(6) .
Tl61 S62 C623 N622 73.2(5) .
Tl6 S62 C623 N622 75.5(5) .
Tl8 S62 C623 N622 -90.7(6) .
Tl5 S62 C623 C624 -23.8(6) .
Tl7 S62 C623 C624 165.9(4) .
Tl61 S62 C623 C624 -107.5(5) .
Tl6 S62 C623 C624 -105.3(5) .
Tl8 S62 C623 C624 88.6(7) .
N622 C623 C624 C625 1.2(9) .
S62 C623 C624 C625 -178.2(5) .
C623 C624 C625 C626 -0.9(10) .
N622 N621 C626 C625 0.4(9) .
N622 N621 C626 C620 -180.0(5) .
C624 C625 C626 N621 0.1(10) .
C624 C625 C626 C620 -179.5(6) .
N621 C626 C620 C627 6.6(8) .
C625 C626 C620 C627 -173.7(6) .
N621 C626 C620 C629 126.5(6) .
C625 C626 C620 C629 -53.9(8) .
N621 C626 C620 C628 -114.0(6) .
C625 C626 C620 C628 65.6(8) .
C636 N631 N632 C633 4.6(8) .
C636 N631 N632 B6 -170.8(5) .
N612 B6 N632 N631 27.1(6) .
N622 B6 N632 N631 -89.9(6) .
N612 B6 N632 C633 -148.2(5) .
N622 B6 N632 C633 94.8(6) .
N631 N632 C633 C634 -6.8(8) .
B6 N632 C633 C634 168.1(5) .
N631 N632 C633 S63 174.2(4) .
B6 N632 C633 S63 -10.9(8) .
Tl6 S63 C633 N632 -15.1(7) .
Tl61 S63 C633 N632 -3.8(7) .
Tl2 S63 C633 N632 -170.8(4) .
Tl6 S63 C633 C634 166.0(4) .
Tl61 S63 C633 C634 177.2(4) .
Tl2 S63 C633 C634 10.2(6) .
N632 C633 C634 C635 3.9(9) .
S63 C633 C634 C635 -177.0(5) .
C633 C634 C635 C636 0.9(9) .
N632 N631 C636 C635 0.8(9) .
N632 N631 C636 C630 178.2(5) .
C634 C635 C636 N631 -3.4(9) .
C634 C635 C636 C630 179.3(6) .
N631 C636 C630 C637 128.1(6) .
C635 C636 C630 C637 -54.5(8) .
N631 C636 C630 C639 6.6(8) .
C635 C636 C630 C639 -176.0(6) .
N631 C636 C630 C638 -112.9(6) .
C635 C636 C630 C638 64.5(8) .
C716 N711 N712 C713 4(2) .
C716 N711 N712 B7 -172.3(12) .
N722 B7 N712 C713 92.0(12) .
N732 B7 N712 C713 -144.5(11) .
N722 B7 N712 N711 -91.2(11) .
N732 B7 N712 N711 32.2(11) .
N711 N712 C713 C714 -2.8(19) .
B7 N712 C713 C714 173.6(10) .
N711 N712 C713 S71 173.0(11) .
B7 N712 C713 S71 -10.6(18) .
Tl7 S71 C713 N712 58.9(12) .
Tl7 S71 C713 C714 -125.5(10) .
N712 C713 C714 C715 0.5(19) .
S71 C713 C714 C715 -175.5(11) .
C713 C714 C715 C716 0.1(19) .
N712 N711 C716 C715 -4(2) .
N712 N711 C716 C710 -175.8(13) .
C714 C715 C716 N711 2(2) .
C714 C715 C716 C710 172.9(13) .
N711 C716 C710 C717 112.2(16) .
C715 C716 C710 C717 -59.9(19) .
N711 C716 C710 C719 -126.5(15) .
C715 C716 C710 C719 61.4(18) .
N711 C716 C710 C718 -13(2) .
C715 C716 C710 C718 175(2) .
C746 N741 N742 C743 -3(2) .
C746 N741 N742 B7 172.5(14) .
N722 B7 N742 N741 -105.4(11) .
N732 B7 N742 N741 10.0(13) .
N722 B7 N742 C743 69.8(14) .
N732 B7 N742 C743 -174.7(12) .
N741 N742 C743 C744 3(2) .
B7 N742 C743 C744 -172.1(11) .
N741 N742 C743 S711 179.5(12) .
B7 N742 C743 S711 4.7(19) .
Tl71 S711 C743 N742 62.7(12) .
Tl71 S711 C743 C744 -120.7(13) .
N742 C743 C744 C745 -1(2) .
S711 C743 C744 C745 -177.6(12) .
C743 C744 C745 C746 -1(2) .
N742 N741 C746 C745 1(2) .
N742 N741 C746 C740 178.3(14) .
C744 C745 C746 N741 1(2) .
C744 C745 C746 C740 -176.4(15) .
N741 C746 C740 C749 142.6(17) .
C745 C746 C740 C749 -40(2) .
N741 C746 C740 C747 19(3) .
C745 C746 C740 C747 -163(2) .
N741 C746 C740 C748 -105.0(19) .
C745 C746 C740 C748 72(2) .
C726 N721 N722 C723 2.1(10) .
C726 N721 N722 B7 -177.6(7) .
N712 B7 N722 C723 -147.3(8) .
N732 B7 N722 C723 91.8(7) .
N742 B7 N722 C723 -154.8(8) .
N712 B7 N722 N721 32.4(10) .
N732 B7 N722 N721 -88.5(6) .
N742 B7 N722 N721 24.9(8) .
N721 N722 C723 C724 -7.4(11) .
B7 N722 C723 C724 172.3(7) .
N721 N722 C723 S72 173.7(5) .
B7 N722 C723 S72 -6.6(10) .
Tl4 S72 C723 N722 -170.1(5) 1_655
Tl81 S72 C723 N722 -28.1(8) .
Tl41 S72 C723 N722 -167.2(6) 1_655
Tl8 S72 C723 N722 -12.0(9) .
Tl4 S72 C723 C724 11.0(8) 1_655
Tl81 S72 C723 C724 153.0(6) .
Tl41 S72 C723 C724 13.9(8) 1_655
Tl8 S72 C723 C724 169.1(6) .
N722 C723 C724 C725 8.5(13) .
S72 C723 C724 C725 -172.5(7) .
C723 C724 C725 C726 -4.6(14) .
N722 N721 C726 C725 2.2(12) .
N722 N721 C726 C720 -178.5(9) .
N722 N721 C726 C750 179.4(10) .
C724 C725 C726 N721 -0.9(14) .
C724 C725 C726 C720 179.8(10) .
C724 C725 C726 C750 -176.7(15) .
N721 C726 C720 C729 120.7(13) .
C725 C726 C720 C729 -60.0(16) .
N721 C726 C720 C727 -120.1(12) .
C725 C726 C720 C727 59.2(14) .
N721 C726 C720 C728 -0.3(15) .
C725 C726 C720 C728 179.0(10) .
N721 C726 C750 C759 178(2) .
C725 C726 C750 C759 -6(3) .
N721 C726 C750 C758 70(2) .
C725 C726 C750 C758 -113(2) .
N721 C726 C750 C757 -55.6(15) .
C725 C726 C750 C757 121(2) .
C736 N731 N732 C733 -1.0(9) .
C736 N731 N732 B7 171.4(6) .
N712 B7 N732 N731 -107.4(7) .
N722 B7 N732 N731 20.8(7) .
N742 B7 N732 N731 -88.2(7) .
N712 B7 N732 C733 65.3(8) .
N722 B7 N732 C733 -166.5(5) .
N742 B7 N732 C733 84.5(8) .
N731 N732 C733 C734 0.1(8) .
B7 N732 C733 C734 -172.0(6) .
N731 N732 C733 S73 -178.8(4) .
B7 N732 C733 S73 9.1(8) .
Tl5 S73 C733 N732 157.2(4) .
Tl71 S73 C733 N732 -10.4(6) .
Tl8 S73 C733 N732 76.0(5) .
Tl7 S73 C733 N732 28.7(6) .
Tl81 S73 C733 N732 79.9(5) .
Tl61 S73 C733 N732 -91.8(7) .
Tl5 S73 C733 C734 -21.6(6) .
Tl71 S73 C733 C734 170.7(4) .
Tl8 S73 C733 C734 -102.9(5) .
Tl7 S73 C733 C734 -150.1(5) .
Tl81 S73 C733 C734 -98.9(5) .
Tl61 S73 C733 C734 89.3(7) .
N732 C733 C734 C735 1.2(10) .
S73 C733 C734 C735 -179.9(6) .
C733 C734 C735 C736 -1.5(11) .
N732 N731 C736 C735 0.7(10) .
N732 N731 C736 C730 179.4(5) .
C734 C735 C736 N731 0.6(11) .
C734 C735 C736 C730 -178.0(7) .
N731 C736 C730 C769 -29.2(15) .
C735 C736 C730 C769 149.5(15) .
N731 C736 C730 C737 126.1(8) .
C735 C736 C730 C737 -55.2(10) .
N731 C736 C730 C767 94.6(14) .
C735 C736 C730 C767 -86.8(14) .
N731 C736 C730 C738 -104.8(8) .
C735 C736 C730 C738 73.9(9) .
N731 C736 C730 C768 -151.9(14) .
C735 C736 C730 C768 26.8(14) .
N731 C736 C730 C739 7.9(10) .
C735 C736 C730 C739 -173.4(8) .
C816 N811 N812 C813 -1(2) .
C816 N811 N812 B8 -170.5(14) .
N822 B8 N812 C813 164.4(13) .
N832 B8 N812 C813 -76.9(15) .
N822 B8 N812 N811 -26.7(12) .
N832 B8 N812 N811 92.0(11) .
N811 N812 C813 C814 2(2) .
B8 N812 C813 C814 169.2(13) .
N811 N812 C813 S81 -174.2(12) .
B8 N812 C813 S81 -7(2) .
Tl8 S81 C813 N812 -79.0(12) .
Tl8 S81 C813 C814 104.7(13) .
N812 C813 C814 C815 -1(2) .
S81 C813 C814 C815 175.4(12) .
C813 C814 C815 C816 -1(2) .
N812 N811 C816 C815 -1(2) .
N812 N811 C816 C810 179.1(16) .
C814 C815 C816 N811 2(2) .
C814 C815 C816 C810 -177.9(16) .
N811 C816 C810 C818 -118.5(19) .
C815 C816 C810 C818 61(3) .
N811 C816 C810 C817 119.8(18) .
C815 C816 C810 C817 -60(2) .
N811 C816 C810 C819 -1(2) .
C815 C816 C810 C819 178.7(15) .
C846 N841 N842 C843 5(3) .
C846 N841 N842 B8 -173.7(18) .
N822 B8 N842 N841 -9.0(17) .
N832 B8 N842 N841 104.3(14) .
N822 B8 N842 C843 172.4(13) .
N832 B8 N842 C843 -74.2(15) .
N841 N842 C843 C844 -3(2) .
B8 N842 C843 C844 175.2(14) .
N841 N842 C843 S811 178.8(14) .
B8 N842 C843 S811 -3(2) .
Tl81 S811 C843 N842 -69.4(15) .
Tl81 S811 C843 C844 112.6(13) .
N842 C843 C844 C845 -4(3) .
S811 C843 C844 C845 174.3(14) .
C843 C844 C845 C846 9(3) .
N842 N841 C846 C845 0(3) .
N842 N841 C846 C840 179(2) .
C844 C845 C846 N841 -7(3) .
C844 C845 C846 C840 174.3(19) .
N841 C846 C840 C849 3(3) .
C845 C846 C840 C849 -178.4(18) .
N841 C846 C840 C848 -115.9(19) .
C845 C846 C840 C848 63(2) .
N841 C846 C840 C847 131.1(18) .
C845 C846 C840 C847 -50(2) .
C826 N821 N822 C823 -4.4(10) .
C826 N821 N822 B8 174.2(6) .
N812 B8 N822 N821 104.3(8) .
N832 B8 N822 N821 -18.1(8) .
N842 B8 N822 N821 91.0(9) .
N812 B8 N822 C823 -77.0(9) .
N832 B8 N822 C823 160.5(6) .
N842 B8 N822 C823 -90.3(10) .
N821 N822 C823 C824 7.8(10) .
B8 N822 C823 C824 -170.8(6) .
N821 N822 C823 S82 -173.4(5) .
B8 N822 C823 S82 8.1(10) .
Tl5 S82 C823 N822 -86.7(6) .
Tl8 S82 C823 N822 -13.1(8) .
Tl81 S82 C823 N822 -7.1(8) .
Tl5 S82 C823 C824 92.1(6) .
Tl8 S82 C823 C824 165.7(4) .
Tl81 S82 C823 C824 171.7(5) .
N822 C823 C824 C825 -4.1(11) .
S82 C823 C824 C825 177.0(6) .
C823 C824 C825 C826 -2.3(12) .
N822 N821 C826 C825 -2.8(11) .
N822 N821 C826 C820 -179.7(6) .
C824 C825 C826 N821 6.0(12) .
C824 C825 C826 C820 -177.3(7) .
N821 C826 C820 C828 -131.8(7) .
C825 C826 C820 C828 51.3(10) .
N821 C826 C820 C829 -11.8(10) .
C825 C826 C820 C829 171.4(7) .
N821 C826 C820 C827 106.4(8) .
C825 C826 C820 C827 -70.4(9) .
C836 N831 N832 C833 -3.5(9) .
C836 N831 N832 B8 178.3(5) .
N812 B8 N832 N831 -8.8(10) .
N822 B8 N832 N831 109.5(6) .
N842 B8 N832 N831 -4.7(9) .
N812 B8 N832 C833 173.1(8) .
N822 B8 N832 C833 -68.6(8) .
N842 B8 N832 C833 177.2(8) .
N831 N832 C833 C834 4.3(9) .
B8 N832 C833 C834 -177.7(5) .
N831 N832 C833 S83 -172.7(4) .
B8 N832 C833 S83 5.2(8) .
Tl5 S83 C833 N832 -24.6(6) .
Tl5 S83 C833 C834 158.5(4) .
N832 C833 C834 C835 -1.7(9) .
S83 C833 C834 C835 175.4(5) .
C833 C834 C835 C836 -1.6(10) .
N832 N831 C836 C835 0.0(9) .
N832 N831 C836 C860 177.6(9) .
N832 N831 C836 C830 175.6(7) .
C834 C835 C836 N831 2.5(10) .
C834 C835 C836 C860 -174.4(11) .
C834 C835 C836 C830 -173.1(7) .
N831 C836 C830 C837 -60.3(14) .
C835 C836 C830 C837 115.4(12) .
N831 C836 C830 C839 58.6(12) .
C835 C836 C830 C839 -125.7(9) .
N831 C836 C830 C838 179.8(9) .
C835 C836 C830 C838 -4.5(13) .
N831 C836 C860 C868 159.3(12) .
C835 C836 C860 C868 -23.4(19) .
N831 C836 C860 C867 -85.1(19) .
C835 C836 C860 C867 92.1(19) .
N831 C836 C860 C869 34.4(16) .
C835 C836 C860 C869 -148.3(12) .
