#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:08:59 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706472.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_7706472
loop_
_publ_author_name
'Grass, Amanda'
'Kulathungage, Lakshani Wathsala'
'Wannipurage, Duleeka'
'Yousif, Maryam'
'Ward, Cassandra L.'
'Groysman, Stanislav'
_publ_section_title
;
 Synthesis, characterization, and alkoxide transfer reactivity of dimeric
 Tl₂(OR)₂ complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2501
_journal_page_last               2509
_journal_paper_doi               10.1039/d0dt03917a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H46 O2 Tl2'
_chemical_formula_sum            'C30 H46 O2 Tl2'
_chemical_formula_weight         847.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.592(2)
_cell_angle_beta                 94.016(3)
_cell_angle_gamma                105.845(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0763(5)
_cell_length_b                   12.3094(7)
_cell_length_c                   15.4883(9)
_cell_measurement_reflns_used    4531
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.35
_cell_volume                     1438.24(15)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60710
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.354
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.214
_exptl_absorpt_correction_T_max  0.6040
_exptl_absorpt_correction_T_min  0.2126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.687
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0240P)²+11.1570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4531
_reflns_number_total             5078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03917a2.cif
_cod_data_source_block           sg751_0m_old
_cod_depositor_comments
'Adding full bibliography for 7706467--7706474.cif.'
_cod_database_code               7706472
_shelx_shelxl_version_number     2018/3
_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_max   0.604
_shelx_estimated_absorpt_t_min   0.213
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C19(H19), C6(H6), C5(H5), C20(H20), C4(H4), C22(H22), C26(H26),
 C28(H28), C27(H27)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C21(H21A,H21B,
 H21C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C32 C 0.2033(7) 1.3229(5) 0.8218(3) 0.0148(11) Uani 1 1 d . . . . .
Tl1 Tl -0.04239(3) 1.03844(2) 0.63610(2) 0.01892(7) Uani 1 1 d . . . . .
Tl2 Tl -0.09013(3) 1.00412(2) 0.85695(2) 0.02161(7) Uani 1 1 d . . . . .
O1 O -0.1261(4) 0.8840(3) 0.7083(2) 0.0132(8) Uani 1 1 d . . . . .
O2 O 0.1227(4) 1.1117(3) 0.7839(2) 0.0125(7) Uani 1 1 d . . . . .
C1 C -0.2036(6) 0.7626(4) 0.6870(3) 0.0124(11) Uani 1 1 d . . . . .
C7 C 0.0297(7) 0.7797(5) 0.8121(3) 0.0144(11) Uani 1 1 d . . . . .
H7 H 0.089344 0.851489 0.799352 0.017 Uiso 1 1 calc R U . . .
C19 C 0.3717(7) 1.0986(5) 0.6765(3) 0.0152(11) Uani 1 1 d . . . . .
H19 H 0.285656 1.031281 0.682431 0.018 Uiso 1 1 calc R U . . .
C15 C 0.5670(8) 1.2806(5) 0.9196(4) 0.0245(13) Uani 1 1 d . . . . .
H15A H 0.563071 1.360834 0.927921 0.037 Uiso 1 1 calc R U . . .
H15B H 0.633927 1.263602 0.870847 0.037 Uiso 1 1 calc R U . . .
H15C H 0.622496 1.270186 0.974420 0.037 Uiso 1 1 calc R U . . .
C10 C -0.2175(8) 0.7354(5) 0.5131(4) 0.0243(13) Uani 1 1 d . . . . .
H10A H -0.199484 0.819252 0.523320 0.036 Uiso 1 1 calc R U . . .
H10B H -0.342207 0.694803 0.500185 0.036 Uiso 1 1 calc R U . . .
H10C H -0.159734 0.710237 0.462485 0.036 Uiso 1 1 calc R U . . .
C11 C -0.5299(7) 0.6208(5) 0.6311(4) 0.0235(13) Uani 1 1 d . . . . .
H11A H -0.500826 0.559280 0.654861 0.035 Uiso 1 1 calc R U . . .
H11B H -0.513165 0.610429 0.568245 0.035 Uiso 1 1 calc R U . . .
H11C H -0.651330 0.616895 0.636848 0.035 Uiso 1 1 calc R U . . .
C8 C -0.1410(7) 0.7071(5) 0.5965(3) 0.0178(12) Uani 1 1 d . . . . .
C6 C 0.0209(7) 0.6383(5) 0.8990(4) 0.0185(12) Uani 1 1 d . . . . .
H6 H 0.070808 0.612520 0.945472 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3894(7) 1.2047(5) 0.7351(3) 0.0128(11) Uani 1 1 d . . . . .
C12 C 0.3802(7) 1.1971(5) 0.8967(3) 0.0178(12) Uani 1 1 d . . . . .
C5 C -0.1362(7) 0.5712(5) 0.8493(4) 0.0202(12) Uani 1 1 d . . . . .
H5 H -0.194529 0.498948 0.861687 0.024 Uiso 1 1 calc R U . . .
C2 C -0.4103(7) 0.7405(5) 0.6838(3) 0.0143(11) Uani 1 1 d . . . . .
C13 C 0.2931(8) 1.2130(6) 0.9808(4) 0.0272(14) Uani 1 1 d . . . . .
H13A H 0.174463 1.160334 0.969347 0.041 Uiso 1 1 calc R U . . .
H13B H 0.289572 1.293350 0.997991 0.041 Uiso 1 1 calc R U . . .
H13C H 0.359254 1.195539 1.028979 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4026(8) 1.0756(5) 0.8802(4) 0.0243(13) Uani 1 1 d . . . . .
H14A H 0.473158 1.068614 0.931797 0.036 Uiso 1 1 calc R U . . .
H14B H 0.460691 1.062455 0.827259 0.036 Uiso 1 1 calc R U . . .
H14C H 0.288429 1.017702 0.870986 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4765(8) 1.0892(5) 0.6101(4) 0.0213(13) Uani 1 1 d . . . . .
H20 H 0.460510 1.015989 0.570910 0.026 Uiso 1 1 calc R U . . .
C3 C -0.4642(7) 0.7574(5) 0.7777(4) 0.0202(12) Uani 1 1 d . . . . .
H3A H -0.389320 0.831029 0.814832 0.030 Uiso 1 1 calc R U . . .
H3B H -0.452193 0.693371 0.803969 0.030 Uiso 1 1 calc R U . . .
H3C H -0.585281 0.758514 0.774181 0.030 Uiso 1 1 calc R U . . .
C4 C -0.2081(7) 0.6090(5) 0.7817(4) 0.0179(12) Uani 1 1 d . . . . .
H4 H -0.314921 0.561023 0.747759 0.021 Uiso 1 1 calc R U . . .
C9 C -0.1746(8) 0.5749(5) 0.5790(4) 0.0243(13) Uani 1 1 d . . . . .
H9A H -0.140177 0.546847 0.521233 0.036 Uiso 1 1 calc R U . . .
H9B H -0.298397 0.537189 0.578796 0.036 Uiso 1 1 calc R U . . .
H9C H -0.106595 0.556305 0.625912 0.036 Uiso 1 1 calc R U . . .
C23 C -0.1296(7) 0.7147(5) 0.7615(3) 0.0129(11) Uani 1 1 d . . . . .
C21 C -0.4633(7) 0.8329(5) 0.6433(4) 0.0209(12) Uani 1 1 d . . . . .
H21A H -0.590046 0.815260 0.635993 0.031 Uiso 1 1 calc R U . . .
H21B H -0.422112 0.832475 0.585261 0.031 Uiso 1 1 calc R U . . .
H21C H -0.411313 0.909653 0.683024 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1038(7) 0.7431(5) 0.8802(3) 0.0176(12) Uani 1 1 d . . . . .
H22 H 0.211454 0.790075 0.913776 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2704(7) 1.2096(4) 0.8100(3) 0.0134(11) Uani 1 1 d . . . . .
C24 C 0.0567(7) 0.7567(5) 0.6035(4) 0.0219(13) Uani 1 1 d . . . . .
H24A H 0.111944 0.739839 0.655592 0.033 Uiso 1 1 calc R U . . .
H24B H 0.087627 0.840801 0.609561 0.033 Uiso 1 1 calc R U . . .
H24C H 0.096996 0.720991 0.549726 0.033 Uiso 1 1 calc R U . . .
C26 C 0.5200(7) 1.2991(5) 0.7237(4) 0.0187(12) Uani 1 1 d . . . . .
H26 H 0.537376 1.372661 0.762613 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6030(7) 1.1843(5) 0.6000(4) 0.0213(13) Uani 1 1 d . . . . .
H28 H 0.674089 1.177545 0.554042 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6255(7) 1.2898(5) 0.6576(4) 0.0228(13) Uani 1 1 d . . . . .
H27 H 0.713663 1.356236 0.652032 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1604(7) 1.3481(5) 0.7308(4) 0.0193(12) Uani 1 1 d . . . . .
H30A H 0.088532 1.276455 0.689926 0.029 Uiso 1 1 calc R U . . .
H30B H 0.268327 1.377849 0.706662 0.029 Uiso 1 1 calc R U . . .
H30C H 0.096903 1.406100 0.737910 0.029 Uiso 1 1 calc R U . . .
C29 C 0.0315(8) 1.3012(5) 0.8614(4) 0.0233(13) Uani 1 1 d . . . . .
H29A H -0.000461 1.373426 0.875094 0.035 Uiso 1 1 calc R U . . .
H29B H 0.045273 1.274078 0.916092 0.035 Uiso 1 1 calc R U . . .
H29C H -0.059855 1.242085 0.818454 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3266(8) 1.4386(5) 0.8802(4) 0.0233(13) Uani 1 1 d . . . . .
H31A H 0.273846 1.501248 0.879196 0.035 Uiso 1 1 calc R U . . .
H31B H 0.438035 1.456865 0.856799 0.035 Uiso 1 1 calc R U . . .
H31C H 0.345542 1.430464 0.941509 0.035 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 C32 C25 110.7(4) . . ?
C30 C32 C31 106.1(4) . . ?
C29 C32 C25 110.3(4) . . ?
C29 C32 C30 105.0(4) . . ?
C29 C32 C31 106.4(4) . . ?
C31 C32 C25 117.5(4) . . ?
O1 Tl1 Tl2 42.54(9) . . ?
O1 Tl1 O2 75.08(12) . . ?
O2 Tl1 Tl2 41.43(8) . . ?
O1 Tl2 Tl1 41.22(8) . . ?
O2 Tl2 Tl1 42.76(8) . . ?
O2 Tl2 O1 75.09(12) . . ?
Tl1 O1 Tl2 96.25(13) . . ?
C1 O1 Tl1 139.5(3) . . ?
C1 O1 Tl2 123.4(3) . . ?
Tl2 O2 Tl1 95.81(12) . . ?
C25 O2 Tl1 126.0(3) . . ?
C25 O2 Tl2 135.9(3) . . ?
O1 C1 C8 109.0(4) . . ?
O1 C1 C2 107.0(4) . . ?
O1 C1 C23 107.0(4) . . ?
C8 C1 C2 115.3(4) . . ?
C23 C1 C8 106.6(4) . . ?
C23 C1 C2 111.7(4) . . ?
C23 C7 H7 118.9 . . ?
C22 C7 H7 118.9 . . ?
C22 C7 C23 122.3(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.6(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
C10 C8 C1 113.9(5) . . ?
C10 C8 C9 108.2(5) . . ?
C9 C8 C1 114.2(4) . . ?
C24 C8 C1 108.7(4) . . ?
C24 C8 C10 106.3(5) . . ?
C24 C8 C9 104.7(5) . . ?
C5 C6 H6 120.4 . . ?
C22 C6 H6 120.4 . . ?
C22 C6 C5 119.1(5) . . ?
C19 C18 C25 119.4(5) . . ?
C26 C18 C19 116.1(5) . . ?
C26 C18 C25 124.5(5) . . ?
C15 C12 C25 114.6(4) . . ?
C13 C12 C15 106.9(5) . . ?
C13 C12 C14 106.9(5) . . ?
C13 C12 C25 113.7(5) . . ?
C14 C12 C15 104.9(5) . . ?
C14 C12 C25 109.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C11 C2 C1 117.4(4) . . ?
C3 C2 C1 111.6(4) . . ?
C3 C2 C11 106.0(4) . . ?
C3 C2 C21 104.9(4) . . ?
C21 C2 C1 109.3(4) . . ?
C21 C2 C11 106.7(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C20 H20 119.6 . . ?
C28 C20 C19 120.8(5) . . ?
C28 C20 H20 119.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C23 122.3(5) . . ?
C23 C4 H4 118.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C23 C1 118.9(5) . . ?
C4 C23 C1 125.0(5) . . ?
C4 C23 C7 116.1(5) . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22 120.1 . . ?
C6 C22 C7 119.9(5) . . ?
C6 C22 H22 120.1 . . ?
C32 C25 C12 116.1(4) . . ?
O2 C25 C32 107.3(4) . . ?
O2 C25 C18 107.5(4) . . ?
O2 C25 C12 108.6(4) . . ?
C18 C25 C32 111.5(4) . . ?
C18 C25 C12 105.6(4) . . ?
C8 C24 H24A 109.5 . . ?
C8 C24 H24B 109.5 . . ?
C8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C26 H26 118.8 . . ?
C27 C26 C18 122.4(5) . . ?
C27 C26 H26 118.8 . . ?
C20 C28 H28 120.5 . . ?
C20 C28 C27 119.0(5) . . ?
C27 C28 H28 120.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C32 C25 1.612(7) . ?
C32 C30 1.539(7) . ?
C32 C29 1.535(8) . ?
C32 C31 1.555(8) . ?
Tl1 Tl2 3.5643(3) . ?
Tl1 O1 2.363(3) . ?
Tl1 O2 2.432(3) . ?
Tl2 O1 2.424(4) . ?
Tl2 O2 2.371(3) . ?
O1 C1 1.413(6) . ?
O2 C25 1.411(6) . ?
C1 C8 1.609(7) . ?
C1 C2 1.612(7) . ?
C1 C23 1.551(7) . ?
C7 H7 0.9500 . ?
C7 C23 1.398(7) . ?
C7 C22 1.386(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.398(7) . ?
C19 C20 1.385(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.546(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C8 1.536(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C2 1.549(8) . ?
C8 C9 1.539(8) . ?
C8 C24 1.534(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(8) . ?
C6 C22 1.380(8) . ?
C18 C25 1.560(7) . ?
C18 C26 1.391(8) . ?
C12 C13 1.526(8) . ?
C12 C14 1.529(8) . ?
C12 C25 1.613(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(8) . ?
C2 C3 1.537(7) . ?
C2 C21 1.545(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C28 1.372(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C23 1.390(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.383(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(9) . ?
C27 H27 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tl1 O1 C1 C8 35.4(6) . . . . ?
Tl1 O1 C1 C2 -89.9(5) . . . . ?
Tl1 O1 C1 C23 150.3(4) . . . . ?
Tl1 O2 C25 C32 76.4(4) . . . . ?
Tl1 O2 C25 C18 -43.6(5) . . . . ?
Tl1 O2 C25 C12 -157.4(3) . . . . ?
Tl2 O1 C1 C8 -158.3(3) . . . . ?
Tl2 O1 C1 C2 76.4(4) . . . . ?
Tl2 O1 C1 C23 -43.5(5) . . . . ?
Tl2 O2 C25 C32 -81.8(5) . . . . ?
Tl2 O2 C25 C18 158.2(3) . . . . ?
Tl2 O2 C25 C12 44.3(6) . . . . ?
O1 C1 C8 C10 -70.6(5) . . . . ?
O1 C1 C8 C9 164.3(4) . . . . ?
O1 C1 C8 C24 47.8(6) . . . . ?
O1 C1 C2 C11 159.0(4) . . . . ?
O1 C1 C2 C3 -78.4(5) . . . . ?
O1 C1 C2 C21 37.3(5) . . . . ?
O1 C1 C23 C7 -22.8(6) . . . . ?
O1 C1 C23 C4 158.8(5) . . . . ?
C19 C18 C25 C32 -138.8(5) . . . . ?
C19 C18 C25 O2 -21.5(6) . . . . ?
C19 C18 C25 C12 94.3(5) . . . . ?
C19 C18 C26 C27 0.8(8) . . . . ?
C19 C20 C28 C27 0.4(8) . . . . ?
C15 C12 C25 C32 -73.7(6) . . . . ?
C15 C12 C25 O2 165.4(5) . . . . ?
C15 C12 C25 C18 50.4(6) . . . . ?
C8 C1 C2 C11 37.6(6) . . . . ?
C8 C1 C2 C3 160.2(4) . . . . ?
C8 C1 C2 C21 -84.1(5) . . . . ?
C8 C1 C23 C7 93.7(5) . . . . ?
C8 C1 C23 C4 -84.7(6) . . . . ?
C6 C5 C4 C23 -1.0(9) . . . . ?
C18 C19 C20 C28 0.6(8) . . . . ?
C18 C26 C27 C28 0.2(9) . . . . ?
C5 C6 C22 C7 -0.1(8) . . . . ?
C5 C4 C23 C1 -179.7(5) . . . . ?
C5 C4 C23 C7 1.8(8) . . . . ?
C2 C1 C8 C10 49.7(6) . . . . ?
C2 C1 C8 C9 -75.3(6) . . . . ?
C2 C1 C8 C24 168.1(4) . . . . ?
C2 C1 C23 C7 -139.5(5) . . . . ?
C2 C1 C23 C4 42.0(7) . . . . ?
C13 C12 C25 C32 49.7(6) . . . . ?
C13 C12 C25 O2 -71.2(6) . . . . ?
C13 C12 C25 C18 173.8(5) . . . . ?
C14 C12 C25 C32 169.0(5) . . . . ?
C14 C12 C25 O2 48.1(6) . . . . ?
C14 C12 C25 C18 -67.0(5) . . . . ?
C20 C19 C18 C25 -178.7(5) . . . . ?
C20 C19 C18 C26 -1.2(8) . . . . ?
C20 C28 C27 C26 -0.8(9) . . . . ?
C23 C1 C8 C10 174.2(4) . . . . ?
C23 C1 C8 C9 49.2(6) . . . . ?
C23 C1 C8 C24 -67.4(5) . . . . ?
C23 C1 C2 C11 -84.2(5) . . . . ?
C23 C1 C2 C3 38.4(6) . . . . ?
C23 C1 C2 C21 154.0(4) . . . . ?
C23 C7 C22 C6 1.0(8) . . . . ?
C22 C7 C23 C1 179.6(5) . . . . ?
C22 C7 C23 C4 -1.8(8) . . . . ?
C22 C6 C5 C4 0.1(8) . . . . ?
C25 C18 C26 C27 178.2(5) . . . . ?
C26 C18 C25 C32 43.9(7) . . . . ?
C26 C18 C25 O2 161.2(5) . . . . ?
C26 C18 C25 C12 -83.0(6) . . . . ?
C30 C32 C25 O2 -78.6(5) . . . . ?
C30 C32 C25 C18 38.8(6) . . . . ?
C30 C32 C25 C12 159.8(4) . . . . ?
C29 C32 C25 O2 37.1(5) . . . . ?
C29 C32 C25 C18 154.6(4) . . . . ?
C29 C32 C25 C12 -84.4(6) . . . . ?
C31 C32 C25 O2 159.3(4) . . . . ?
C31 C32 C25 C18 -83.2(5) . . . . ?
C31 C32 C25 C12 37.8(6) . . . . ?
