#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200333.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200333
loop_
_publ_author_name
'Britton, Doyle'
_publ_section_title
;Bis[(μ-1,3-diphenylpropane-1,3-dionato-O,O':O')dimethylthallium],
 [(CH₃)₂Tl(bzbz)]₂
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m176
_journal_page_last               m178
_journal_paper_doi               10.1107/S1600536801005311
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Tl2 (C H3)4 (C15 H11 O2)2]'
_chemical_formula_moiety         'C34 H34 O4 Tl2'
_chemical_formula_sum            'C34 H34 O4 Tl2'
_chemical_formula_weight         915.35
_chemical_name_systematic
;
Bis[(μ-1,3-diphenylpropane-1,3-dionato-O,O':O')dimethylthallium]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.0160(7)
_cell_length_b                   38.4862(12)
_cell_length_c                   17.2175(5)
_cell_measurement_reflns_used    7473
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.1
_cell_volume                     9287.5(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Siemens SMART area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_av_sigmaI/netI    .041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45301
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.43
_exptl_absorpt_correction_T_max  .124
_exptl_absorpt_correction_T_min  .025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .20
_refine_diff_density_max         2.00
_refine_diff_density_min         -2.31
_refine_ls_extinction_coef       .000173(15)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.042P)²+96.0P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                7122
_reflns_number_total             8309
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om6014.cif
_cod_data_source_block           I
_cod_database_code               2200333
_cod_database_fobs_code          2200333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Tl1 -.07159(2) 1.017789(9) .403929(19) .02174(11) Uani d . 1 . . Tl
C11 -.1796(7) 1.0401(3) .4747(6) .038(3) Uani d . 1 . . C
H11A -.1525 1.0582 .5059 .057 Uiso calc R 1 . . H
H11B -.2062 1.0225 .5079 .057 Uiso calc R 1 . . H
H11C -.2290 1.0495 .4424 .057 Uiso calc R 1 . . H
C12 .0392(8) 1.0043(3) .3244(6) .034(2) Uani d . 1 . . C
H12A .0950 1.0179 .3353 .051 Uiso calc R 1 . . H
H12B .0183 1.0088 .2722 .051 Uiso calc R 1 . . H
H12C .0542 .9800 .3297 .051 Uiso calc R 1 . . H
O101 -.1734(4) .97419(17) .3376(4) .0265(14) Uani d . 1 . . O
O102 -.0627(4) .96556(16) .4847(4) .0254(14) Uani d . 1 . . O
C101 -.1620(6) .9421(2) .3364(5) .0204(18) Uani d . 1 . . C
C102 -.0730(6) .9344(2) .4628(5) .0207(18) Uani d . 1 . . C
C103 -.1162(7) .9222(2) .3940(5) .026(2) Uani d . 1 . . C
H10A -.1143 .8984 .3858 .031 Uiso calc R 1 . . H
C104 -.2041(6) .9221(2) .2698(5) .0225(19) Uani d . 1 . . C
C105 -.2827(7) .9360(3) .2317(5) .028(2) Uani d . 1 . . C
H10B -.3081 .9570 .2482 .034 Uiso calc R 1 . . H
C106 -.3233(8) .9189(3) .1694(6) .037(2) Uani d . 1 . . C
H10C -.3774 .9280 .1456 .045 Uiso calc R 1 . . H
C107 -.2840(7) .8882(3) .1422(6) .035(2) Uani d . 1 . . C
H10D -.3099 .8769 .0994 .042 Uiso calc R 1 . . H
C108 -.2059(9) .8748(3) .1799(6) .043(3) Uani d . 1 . . C
H10E -.1788 .8542 .1624 .052 Uiso calc R 1 . . H
C109 -.1672(8) .8916(3) .2433(6) .037(2) Uani d . 1 . . C
H10F -.1149 .8819 .2684 .044 Uiso calc R 1 . . H
C110 -.0394(6) .9070(2) .5181(5) .0208(18) Uani d . 1 . . C
C111 -.0603(7) .9087(3) .5968(5) .030(2) Uani d . 1 . . C
H11D -.0967 .9270 .6158 .036 Uiso calc R 1 . . H
C112 -.0275(8) .8835(3) .6473(6) .039(3) Uani d . 1 . . C
H11E -.0434 .8847 .6997 .047 Uiso calc R 1 . . H
C113 .0284(9) .8565(3) .6207(6) .039(3) Uani d . 1 . . C
H11F .0508 .8399 .6552 .047 Uiso calc R 1 . . H
C114 .0513(7) .8543(3) .5422(6) .033(2) Uani d . 1 . . C
H11G .0896 .8363 .5241 .040 Uiso calc R 1 . . H
C115 .0165(6) .8790(2) .4918(5) .0227(19) Uani d . 1 . . C
H11H .0303 .8772 .4391 .027 Uiso calc R 1 . . H
Tl2 .45666(2) .815981(9) .589562(18) .02148(11) Uani d . 1 . . Tl
C21 .5650(7) .8043(3) .6726(5) .032(2) Uani d . 1 . . C
H21A .5411 .8086 .7240 .048 Uiso calc R 1 . . H
H21B .6196 .8188 .6633 .048 Uiso calc R 1 . . H
H21C .5831 .7804 .6679 .048 Uiso calc R 1 . . H
C22 .3427(7) .8195(3) .5090(6) .036(2) Uani d . 1 . . C
H22A .2852 .8258 .5358 .054 Uiso calc R 1 . . H
H22B .3339 .7974 .4840 .054 Uiso calc R 1 . . H
H22C .3573 .8368 .4706 .054 Uiso calc R 1 . . H
O201 .3772(5) .85847(16) .6733(4) .0257(14) Uani d . 1 . . O
O202 .5195(4) .87196(16) .5467(4) .0250(14) Uani d . 1 . . O
C201 .3553(6) .8894(2) .6569(5) .0212(18) Uani d . 1 . . C
C202 .4730(6) .9000(2) .5471(5) .0203(18) Uani d . 1 . . C
C203 .3950(6) .9089(2) .5951(5) .0217(19) Uani d . 1 . . C
H20A .3662 .9302 .5849 .026 Uiso calc R 1 . . H
C204 .2804(6) .9066(2) .7072(5) .0205(18) Uani d . 1 . . C
C205 .2178(7) .8855(2) .7475(6) .030(2) Uani d . 1 . . C
H20B .2231 .8615 .7431 .036 Uiso calc R 1 . . H
C206 .1474(8) .8995(3) .7942(6) .038(3) Uani d . 1 . . C
H20C .1049 .8849 .8198 .046 Uiso calc R 1 . . H
C207 .1400(7) .9349(3) .8031(6) .033(2) Uani d . 1 . . C
H20D .0935 .9443 .8353 .040 Uiso calc R 1 . . H
C208 .2026(8) .9564(3) .7634(6) .035(2) Uani d . 1 . . C
H20E .1982 .9804 .7689 .042 Uiso calc R 1 . . H
C209 .2721(7) .9421(3) .7153(5) .031(2) Uani d . 1 . . C
H20F .3135 .9566 .6884 .037 Uiso calc R 1 . . H
C210 .5048(7) .9278(2) .4924(5) .027(2) Uani d . 1 . . C
C211 .4405(9) .9452(3) .4454(6) .040(3) Uani d . 1 . . C
H21D .3759 .9398 .4476 .048 Uiso calc R 1 . . H
C212 .4731(12) .9708(3) .3948(7) .060(4) Uani d . 1 . . C
H21E .4303 .9819 .3617 .072 Uiso calc R 1 . . H
C213 .5672(15) .9797(3) .3934(9) .076(6) Uani d . 1 . . C
H21F .5879 .9974 .3606 .092 Uiso calc R 1 . . H
C214 .6322(11) .9628(3) .4405(8) .059(4) Uani d . 1 . . C
H21G .6964 .9690 .4396 .071 Uiso calc R 1 . . H
C215 .6006(8) .9366(3) .4889(6) .038(3) Uani d . 1 . . C
H21H .6443 .9247 .5197 .046 Uiso calc R 1 . . H
Tl3 .64865(3) .853144(9) .42942(2) .02595(11) Uani d . 1 . . Tl
C31 .5560(9) .8683(3) .3396(6) .042(3) Uani d . 1 . . C
H31A .5861 .8643 .2904 .063 Uiso calc R 1 . . H
H31B .5416 .8926 .3448 .063 Uiso calc R 1 . . H
H31C .4981 .8551 .3427 .063 Uiso calc R 1 . . H
C32 .7529(7) .8460(3) .5174(6) .038(3) Uani d . 1 . . C
H32A .8118 .8387 .4942 .057 Uiso calc R 1 . . H
H32B .7314 .8286 .5532 .057 Uiso calc R 1 . . H
H32C .7625 .8675 .5446 .057 Uiso calc R 1 . . H
O301 .7118(5) .80958(17) .3373(4) .0334(16) Uani d . 1 . . O
O302 .5710(4) .79868(16) .4646(4) .0269(14) Uani d . 1 . . O
C301 .7197(6) .7774(2) .3461(5) .0229(19) Uani d . 1 . . C
C302 .6123(6) .7686(2) .4620(5) .0220(19) Uani d . 1 . . C
C303 .6806(7) .7578(3) .4080(5) .026(2) Uani d . 1 . . C
H30A .7030 .7352 .4133 .032 Uiso calc R 1 . . H
C304 .7817(6) .7589(2) .2871(5) .0234(19) Uani d . 1 . . C
C305 .8427(6) .7793(3) .2411(5) .027(2) Uani d . 1 . . C
H30B .8430 .8033 .2474 .032 Uiso calc R 1 . . H
C306 .9022(7) .7643(3) .1870(6) .035(2) Uani d . 1 . . C
H30C .9439 .7780 .1584 .042 Uiso calc R 1 . . H
C307 .8995(8) .7289(3) .1756(6) .040(3) Uani d . 1 . . C
H30D .9385 .7189 .1381 .048 Uiso calc R 1 . . H
C308 .8392(7) .7081(3) .2192(6) .033(2) Uani d . 1 . . C
H30E .8382 .6842 .2118 .039 Uiso calc R 1 . . H
C309 .7804(7) .7234(3) .2742(5) .027(2) Uani d . 1 . . C
H30F .7391 .7096 .3030 .033 Uiso calc R 1 . . H
C310 .5823(6) .7430(2) .5224(5) .0230(19) Uani d . 1 . . C
C311 .4874(6) .7329(2) .5294(5) .025(2) Uani d . 1 . . C
H31D .4419 .7420 .4957 .030 Uiso calc R 1 . . H
C312 .4605(7) .7098(3) .5853(6) .031(2) Uani d . 1 . . C
H31E .3968 .7032 .5890 .037 Uiso calc R 1 . . H
C313 .5256(8) .6961(3) .6363(6) .032(2) Uani d . 1 . . C
H31F .5061 .6803 .6741 .038 Uiso calc R 1 . . H
C314 .6204(7) .7058(3) .6309(5) .029(2) Uani d . 1 . . C
H31G .6649 .6968 .6655 .034 Uiso calc R 1 . . H
C315 .6489(7) .7289(3) .5740(5) .028(2) Uani d . 1 . . C
H31H .7128 .7352 .5701 .034 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Tl1 C12 . 170.0(4) y
C11 Tl1 O102 . 92.4(4) ?
C12 Tl1 O102 . 97.3(3) ?
C11 Tl1 O101 . 97.3(3) ?
C12 Tl1 O101 . 87.6(3) ?
O102 Tl1 O101 . 74.7(2) y
C11 Tl1 O102 5_576 89.6(3) ?
C12 Tl1 O102 5_576 90.3(3) ?
O102 Tl1 O102 5_576 76.2(2) y
O101 Tl1 O102 5_576 150.3(2) y
Tl1 C11 H11A . 109.5 ?
Tl1 C11 H11B . 109.5 ?
H11A C11 H11B . 109.5 ?
Tl1 C11 H11C . 109.5 ?
H11A C11 H11C . 109.5 ?
H11B C11 H11C . 109.5 ?
Tl1 C12 H12A . 109.5 ?
Tl1 C12 H12B . 109.5 ?
H12A C12 H12B . 109.5 ?
Tl1 C12 H12C . 109.5 ?
H12A C12 H12C . 109.5 ?
H12B C12 H12C . 109.5 ?
C101 O101 Tl1 . 127.2(5) ?
C102 O102 Tl1 . 127.1(6) ?
C102 O102 Tl1 5_576 120.3(5) ?
Tl1 O102 Tl1 5_576 103.8(2) ?
O101 C101 C103 . 125.8(8) ?
O101 C101 C104 . 118.0(7) ?
C103 C101 C104 . 116.1(8) ?
O102 C102 C103 . 127.8(8) ?
O102 C102 C110 . 116.2(8) ?
C103 C102 C110 . 115.9(8) ?
C101 C103 C102 . 127.5(9) ?
C101 C103 H10A . 116.2 ?
C102 C103 H10A . 116.2 ?
C109 C104 C105 . 118.4(9) ?
C109 C104 C101 . 123.3(8) ?
C105 C104 C101 . 118.3(8) ?
C106 C105 C104 . 120.7(9) ?
C106 C105 H10B . 119.7 ?
C104 C105 H10B . 119.7 ?
C105 C106 C107 . 120.3(10) ?
C105 C106 H10C . 119.9 ?
C107 C106 H10C . 119.9 ?
C108 C107 C106 . 118.6(10) ?
C108 C107 H10D . 120.7 ?
C106 C107 H10D . 120.7 ?
C107 C108 C109 . 120.7(11) ?
C107 C108 H10E . 119.6 ?
C109 C108 H10E . 119.6 ?
C104 C109 C108 . 121.3(10) ?
C104 C109 H10F . 119.3 ?
C108 C109 H10F . 119.3 ?
C111 C110 C115 . 117.9(9) ?
C111 C110 C102 . 121.5(8) ?
C115 C110 C102 . 120.5(8) ?
C112 C111 C110 . 120.7(10) ?
C112 C111 H11D . 119.6 ?
C110 C111 H11D . 119.6 ?
C113 C112 C111 . 120.6(10) ?
C113 C112 H11E . 119.7 ?
C111 C112 H11E . 119.7 ?
C112 C113 C114 . 120.1(10) ?
C112 C113 H11F . 120.0 ?
C114 C113 H11F . 120.0 ?
C115 C114 C113 . 119.1(10) ?
C115 C114 H11G . 120.4 ?
C113 C114 H11G . 120.4 ?
C114 C115 C110 . 121.5(9) ?
C114 C115 H11H . 119.2 ?
C110 C115 H11H . 119.2 ?
C22 Tl2 C21 . 171.2(4) y
C22 Tl2 O202 . 91.0(3) ?
C21 Tl2 O202 . 97.6(3) ?
C22 Tl2 O201 . 90.0(3) ?
C21 Tl2 O201 . 94.0(3) ?
O202 Tl2 O201 . 75.6(2) y
C22 Tl2 O302 . 86.7(3) ?
C21 Tl2 O302 . 93.4(3) ?
O202 Tl2 O302 . 76.6(2) y
O201 Tl2 O302 . 152.0(2) y
Tl2 C21 H21A . 109.5 ?
Tl2 C21 H21B . 109.5 ?
H21A C21 H21B . 109.5 ?
Tl2 C21 H21C . 109.5 ?
H21A C21 H21C . 109.5 ?
H21B C21 H21C . 109.5 ?
Tl2 C22 H22A . 109.5 ?
Tl2 C22 H22B . 109.5 ?
H22A C22 H22B . 109.5 ?
Tl2 C22 H22C . 109.5 ?
H22A C22 H22C . 109.5 ?
H22B C22 H22C . 109.5 ?
C201 O201 Tl2 . 127.6(6) ?
C202 O202 Tl2 . 124.6(5) ?
O201 C201 C203 . 125.0(8) ?
O201 C201 C204 . 117.0(8) ?
C203 C201 C204 . 118.0(8) ?
O202 C202 C203 . 127.5(8) ?
O202 C202 C210 . 117.1(8) ?
C203 C202 C210 . 115.4(8) ?
C202 C203 C201 . 128.0(8) ?
C202 C203 H20A . 116.0 ?
C201 C203 H20A . 116.0 ?
C209 C204 C205 . 118.6(8) ?
C209 C204 C201 . 123.4(8) ?
C205 C204 C201 . 118.0(8) ?
C206 C205 C204 . 121.1(9) ?
C206 C205 H20B . 119.5 ?
C204 C205 H20B . 119.5 ?
C207 C206 C205 . 120.3(9) ?
C207 C206 H20C . 119.8 ?
C205 C206 H20C . 119.8 ?
C206 C207 C208 . 119.3(9) ?
C206 C207 H20D . 120.3 ?
C208 C207 H20D . 120.3 ?
C207 C208 C209 . 120.0(9) ?
C207 C208 H20E . 120.0 ?
C209 C208 H20E . 120.0 ?
C204 C209 C208 . 120.8(9) ?
C204 C209 H20F . 119.6 ?
C208 C209 H20F . 119.6 ?
C211 C210 C215 . 119.1(10) ?
C211 C210 C202 . 121.4(9) ?
C215 C210 C202 . 119.5(9) ?
C210 C211 C212 . 119.7(12) ?
C210 C211 H21D . 120.1 ?
C212 C211 H21D . 120.1 ?
C213 C212 C211 . 120.4(14) ?
C213 C212 H21E . 119.8 ?
C211 C212 H21E . 119.8 ?
C212 C213 C214 . 120.6(11) ?
C212 C213 H21F . 119.7 ?
C214 C213 H21F . 119.7 ?
C215 C214 C213 . 119.1(13) ?
C215 C214 H21G . 120.4 ?
C213 C214 H21G . 120.4 ?
C214 C215 C210 . 121.1(13) ?
C214 C215 H21H . 119.5 ?
C210 C215 H21H . 119.5 ?
C31 Tl3 C32 . 170.5(4) y
C31 Tl3 O302 . 98.4(4) ?
C32 Tl3 O302 . 91.1(3) ?
C31 Tl3 O301 . 86.4(3) ?
C32 Tl3 O301 . 97.1(3) ?
O302 Tl3 O301 . 74.7(2) y
C31 Tl3 O202 . 93.4(3) ?
C32 Tl3 O202 . 87.9(3) ?
O302 Tl3 O202 . 75.8(2) y
O301 Tl3 O202 . 150.2(2) y
Tl3 C31 H31A . 109.5 ?
Tl3 C31 H31B . 109.5 ?
H31A C31 H31B . 109.5 ?
Tl3 C31 H31C . 109.5 ?
H31A C31 H31C . 109.5 ?
H31B C31 H31C . 109.5 ?
Tl3 C32 H32A . 109.5 ?
Tl3 C32 H32B . 109.5 ?
H32A C32 H32B . 109.5 ?
Tl3 C32 H32C . 109.5 ?
H32A C32 H32C . 109.5 ?
H32B C32 H32C . 109.5 ?
C301 O301 Tl3 . 128.7(6) ?
C302 O302 Tl3 . 124.0(5) ?
C302 O302 Tl2 . 120.1(5) ?
Tl3 O302 Tl2 . 104.2(2) ?
O301 C301 C303 . 125.7(8) ?
O301 C301 C304 . 115.7(8) ?
C303 C301 C304 . 118.5(8) ?
O302 C302 C303 . 126.5(9) ?
O302 C302 C310 . 116.1(8) ?
C303 C302 C310 . 117.4(8) ?
C302 C303 C301 . 127.4(9) ?
C302 C303 H30A . 116.3 ?
C301 C303 H30A . 116.3 ?
C309 C304 C305 . 118.0(8) ?
C309 C304 C301 . 124.3(8) ?
C305 C304 C301 . 117.7(8) ?
C306 C305 C304 . 121.1(9) ?
C306 C305 H30B . 119.4 ?
C304 C305 H30B . 119.4 ?
C305 C306 C307 . 119.6(10) ?
C305 C306 H30C . 120.2 ?
C307 C306 H30C . 120.2 ?
C306 C307 C308 . 120.7(9) ?
C306 C307 H30D . 119.7 ?
C308 C307 H30D . 119.7 ?
C307 C308 C309 . 119.2(9) ?
C307 C308 H30E . 120.4 ?
C309 C308 H30E . 120.4 ?
C304 C309 C308 . 121.4(9) ?
C304 C309 H30F . 119.3 ?
C308 C309 H30F . 119.3 ?
C311 C310 C315 . 118.3(9) ?
C311 C310 C302 . 121.0(8) ?
C315 C310 C302 . 120.7(8) ?
C312 C311 C310 . 120.5(9) ?
C312 C311 H31D . 119.7 ?
C310 C311 H31D . 119.7 ?
C311 C312 C313 . 121.3(9) ?
C311 C312 H31E . 119.3 ?
C313 C312 H31E . 119.3 ?
C312 C313 C314 . 119.4(9) ?
C312 C313 H31F . 120.3 ?
C314 C313 H31F . 120.3 ?
C315 C314 C313 . 120.0(9) ?
C315 C314 H31G . 120.0 ?
C313 C314 H31G . 120.0 ?
C314 C315 C310 . 120.4(9) ?
C314 C315 H31H . 119.8 ?
C310 C315 H31H . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tl1 C11 . 2.125(10) y
Tl1 C12 . 2.136(10) y
Tl1 O102 . 2.448(6) y
Tl1 O101 . 2.482(6) y
Tl1 O102 5_576 2.762(6) y
C11 H11A . .9600 ?
C11 H11B . .9600 ?
C11 H11C . .9600 ?
C12 H12A . .9600 ?
C12 H12B . .9600 ?
C12 H12C . .9600 ?
O101 C101 . 1.246(11) ?
O102 C102 . 1.267(11) ?
O102 Tl1 5_576 2.762(6) ?
C101 C103 . 1.407(12) ?
C101 C104 . 1.502(12) ?
C102 C103 . 1.409(12) ?
C102 C110 . 1.496(12) ?
C103 H10A . .9300 ?
C104 C109 . 1.360(13) ?
C104 C105 . 1.389(12) ?
C105 C106 . 1.382(13) ?
C105 H10B . .9300 ?
C106 C107 . 1.383(15) ?
C106 H10C . .9300 ?
C107 C108 . 1.372(15) ?
C107 H10D . .9300 ?
C108 C109 . 1.380(14) ?
C108 H10E . .9300 ?
C109 H10F . .9300 ?
C110 C111 . 1.388(12) ?
C110 C115 . 1.407(13) ?
C111 C112 . 1.380(14) ?
C111 H11D . .9300 ?
C112 C113 . 1.379(16) ?
C112 H11E . .9300 ?
C113 C114 . 1.391(16) ?
C113 H11F . .9300 ?
C114 C115 . 1.379(13) ?
C114 H11G . .9300 ?
C115 H11H . .9300 ?
Tl2 C22 . 2.120(11) y
Tl2 C21 . 2.133(10) y
Tl2 O202 . 2.441(6) y
Tl2 O201 . 2.447(6) y
Tl2 O302 . 2.764(6) y
C21 H21A . .9600 ?
C21 H21B . .9600 ?
C21 H21C . .9600 ?
C22 H22A . .9600 ?
C22 H22B . .9600 ?
C22 H22C . .9600 ?
O201 C201 . 1.260(10) ?
O202 C202 . 1.262(11) ?
C201 C203 . 1.415(12) ?
C201 C204 . 1.514(12) ?
C202 C203 . 1.412(12) ?
C202 C210 . 1.492(12) ?
C203 H20A . .9300 ?
C204 C209 . 1.378(13) ?
C204 C205 . 1.382(13) ?
C205 C206 . 1.382(14) ?
C205 H20B . .9300 ?
C206 C207 . 1.374(14) ?
C206 H20C . .9300 ?
C207 C208 . 1.387(14) ?
C207 H20D . .9300 ?
C208 C209 . 1.392(14) ?
C208 H20E . .9300 ?
C209 H20F . .9300 ?
C210 C211 . 1.384(15) ?
C210 C215 . 1.387(15) ?
C211 C212 . 1.393(16) ?
C211 H21D . .9300 ?
C212 C213 . 1.36(2) ?
C212 H21E . .9300 ?
C213 C214 . 1.38(2) ?
C213 H21F . .9300 ?
C214 C215 . 1.380(16) ?
C214 H21G . .9300 ?
C215 H21H . .9300 ?
Tl3 C31 . 2.102(11) y
Tl3 C32 . 2.122(11) y
Tl3 O302 . 2.439(6) y
Tl3 O301 . 2.472(6) y
Tl3 O202 . 2.808(6) y
C31 H31A . .9600 ?
C31 H31B . .9600 ?
C31 H31C . .9600 ?
C32 H32A . .9600 ?
C32 H32B . .9600 ?
C32 H32C . .9600 ?
O301 C301 . 1.253(11) ?
O302 C302 . 1.295(11) ?
C301 C303 . 1.415(13) ?
C301 C304 . 1.515(12) ?
C302 C303 . 1.399(13) ?
C302 C310 . 1.492(13) ?
C303 H30A . .9300 ?
C304 C309 . 1.383(13) ?
C304 C305 . 1.404(13) ?
C305 C306 . 1.376(14) ?
C305 H30B . .9300 ?
C306 C307 . 1.377(15) ?
C306 H30C . .9300 ?
C307 C308 . 1.385(15) ?
C307 H30D . .9300 ?
C308 C309 . 1.386(13) ?
C308 H30E . .9300 ?
C309 H30F . .9300 ?
C310 C311 . 1.390(13) ?
C310 C315 . 1.400(13) ?
C311 C312 . 1.364(14) ?
C311 H31D . .9300 ?
C312 C313 . 1.371(14) ?
C312 H31E . .9300 ?
C313 C314 . 1.384(14) ?
C313 H31F . .9300 ?
C314 C315 . 1.382(14) ?
C314 H31G . .9300 ?
C315 H31H . .9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C11 Tl1 O101 C101 . . -122.4(7)
C12 Tl1 O101 C101 . . 66.3(7)
O102 Tl1 O101 C101 . . -32.0(7)
O102 Tl1 O101 C101 5_576 . -20.2(9)
C11 Tl1 O102 C102 . . 124.2(7)
C12 Tl1 O102 C102 . . -58.2(7)
O101 Tl1 O102 C102 . . 27.3(7)
O102 Tl1 O102 C102 5_576 . -146.7(8)
C11 Tl1 O102 Tl1 . 5_576 -89.1(3)
C12 Tl1 O102 Tl1 . 5_576 88.5(3)
O101 Tl1 O102 Tl1 . 5_576 174.0(3)
Tl1 O101 C101 C103 . . 27.4(12)
Tl1 O101 C101 C104 . . -155.5(6)
Tl1 O102 C102 C103 . . -18.7(13)
Tl1 O102 C102 C103 5_576 . -160.7(7)
Tl1 O102 C102 C110 . . 164.5(5)
Tl1 O102 C102 C110 5_576 . 22.6(10)
O101 C101 C103 C102 . . -1.4(16)
C104 C101 C103 C102 . . -178.6(9)
O102 C102 C103 C101 . . -3.6(16)
C110 C102 C103 C101 . . 173.2(9)
O101 C101 C104 C109 . . 151.9(9)
C103 C101 C104 C109 . . -30.7(13)
O101 C101 C104 C105 . . -25.8(12)
C103 C101 C104 C105 . . 151.6(9)
C109 C104 C105 C106 . . 1.3(15)
C101 C104 C105 C106 . . 179.1(9)
C104 C105 C106 C107 . . -2.5(16)
C105 C106 C107 C108 . . 1.9(17)
C106 C107 C108 C109 . . -.2(18)
C105 C104 C109 C108 . . .4(16)
C101 C104 C109 C108 . . -177.3(10)
C107 C108 C109 C104 . . -.9(18)
O102 C102 C110 C111 . . 44.7(12)
C103 C102 C110 C111 . . -132.4(9)
O102 C102 C110 C115 . . -133.7(9)
C103 C102 C110 C115 . . 49.2(12)
C115 C110 C111 C112 . . -.6(14)
C102 C110 C111 C112 . . -179.0(9)
C110 C111 C112 C113 . . 1.5(16)
C111 C112 C113 C114 . . -.9(17)
C112 C113 C114 C115 . . -.7(16)
C113 C114 C115 C110 . . 1.7(14)
C111 C110 C115 C114 . . -1.1(13)
C102 C110 C115 C114 . . 177.4(8)
C22 Tl2 O201 C201 . . -60.5(8)
C21 Tl2 O201 C201 . . 127.3(8)
O202 Tl2 O201 C201 . . 30.6(7)
O302 Tl2 O201 C201 . . 22.5(10)
C22 Tl2 O202 C202 . . 56.9(7)
C21 Tl2 O202 C202 . . -125.1(7)
O201 Tl2 O202 C202 . . -32.9(7)
O302 Tl2 O202 C202 . . 143.2(7)
Tl2 O201 C201 C203 . . -18.7(13)
Tl2 O201 C201 C204 . . 161.1(6)
Tl2 O202 C202 C203 . . 25.4(13)
Tl2 O202 C202 C210 . . -156.4(6)
O202 C202 C203 C201 . . 4.6(16)
C210 C202 C203 C201 . . -173.6(9)
O201 C201 C203 C202 . . -8.7(15)
C204 C201 C203 C202 . . 171.5(9)
O201 C201 C204 C209 . . 156.7(9)
C203 C201 C204 C209 . . -23.6(13)
O201 C201 C204 C205 . . -22.7(12)
C203 C201 C204 C205 . . 157.0(9)
C209 C204 C205 C206 . . .8(15)
C201 C204 C205 C206 . . -179.7(9)
C204 C205 C206 C207 . . -1.7(17)
C205 C206 C207 C208 . . 1.3(17)
C206 C207 C208 C209 . . -.1(16)
C205 C204 C209 C208 . . .4(14)
C201 C204 C209 C208 . . -179.0(9)
C207 C208 C209 C204 . . -.7(16)
O202 C202 C210 C211 . . 132.1(10)
C203 C202 C210 C211 . . -49.5(12)
O202 C202 C210 C215 . . -48.5(12)
C203 C202 C210 C215 . . 130.0(9)
C215 C210 C211 C212 . . .9(16)
C202 C210 C211 C212 . . -179.7(10)
C210 C211 C212 C213 . . -2.5(19)
C211 C212 C213 C214 . . 2(2)
C212 C213 C214 C215 . . 0(2)
C213 C214 C215 C210 . . -1.7(17)
C211 C210 C215 C214 . . 1.2(15)
C202 C210 C215 C214 . . -178.2(9)
C31 Tl3 O301 C301 . . -125.9(8)
C32 Tl3 O301 C301 . . 63.0(8)
O302 Tl3 O301 C301 . . -26.2(8)
C31 Tl3 O302 C302 . . 120.7(7)
C32 Tl3 O302 C302 . . -60.3(7)
O301 Tl3 O302 C302 . . 36.7(7)
C31 Tl3 O302 Tl2 . . -96.7(4)
C32 Tl3 O302 Tl2 . . 82.3(3)
O301 Tl3 O302 Tl2 . . 179.3(3)
C22 Tl2 O302 C302 . . -117.6(7)
C21 Tl2 O302 C302 . . 53.6(7)
O202 Tl2 O302 C302 . . 150.5(6)
O201 Tl2 O302 C302 . . 158.6(6)
C22 Tl2 O302 Tl3 . . 97.9(3)
C21 Tl2 O302 Tl3 . . -90.9(3)
O202 Tl2 O302 Tl3 . . 6.1(2)
O201 Tl2 O302 Tl3 . . 14.1(5)
Tl3 O301 C301 C303 . . 9.9(14)
Tl3 O301 C301 C304 . . -166.3(6)
Tl3 O302 C302 C303 . . -34.6(12)
Tl2 O302 C302 C303 . . -171.7(7)
Tl3 O302 C302 C310 . . 146.4(6)
Tl2 O302 C302 C310 . . 9.3(10)
O302 C302 C303 C301 . . 1.1(16)
C310 C302 C303 C301 . . -180.0(9)
O301 C301 C303 C302 . . 13.1(16)
C304 C301 C303 C302 . . -170.8(9)
O301 C301 C304 C309 . . -162.7(9)
C303 C301 C304 C309 . . 20.8(13)
O301 C301 C304 C305 . . 15.6(12)
C303 C301 C304 C305 . . -160.9(9)
C309 C304 C305 C306 . . -2.5(14)
C301 C304 C305 C306 . . 179.1(9)
C304 C305 C306 C307 . . 2.4(15)
C305 C306 C307 C308 . . -1.6(16)
C306 C307 C308 C309 . . .9(16)
C305 C304 C309 C308 . . 1.8(14)
C301 C304 C309 C308 . . -179.9(9)
C307 C308 C309 C304 . . -1.0(15)
O302 C302 C310 C311 . . 58.0(11)
C303 C302 C310 C311 . . -121.1(10)
O302 C302 C310 C315 . . -121.1(9)
C303 C302 C310 C315 . . 59.8(12)
C315 C310 C311 C312 . . -.1(13)
C302 C310 C311 C312 . . -179.3(8)
C310 C311 C312 C313 . . .4(15)
C311 C312 C313 C314 . . .0(15)
C312 C313 C314 C315 . . -.7(15)
C313 C314 C315 C310 . . 1.0(14)
C311 C310 C315 C314 . . -.5(14)
C302 C310 C315 C314 . . 178.6(8)
