#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001002.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_7001002
loop_
_publ_author_name
'Welsch, Stefan'
'Lescop, Christophe'
'Réau, Régis'
'Scheer, Manfred'
_publ_section_title
;
 Mono-, di- and polymetallic TlI complexes stabilized by a
 2,5-bis(2-pyridyl)-1-phenyl-phosphole ligand
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2683
_journal_page_last               2686
_journal_paper_doi               10.1039/b822721g
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 Al F36 O4, 2 (C24 H21 N2 P), Tl'
_chemical_formula_sum            'C64 H42 Al F36 N4 O4 P2 Tl'
_chemical_formula_weight         1908.32
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.9840(11)
_cell_angle_beta                 91.1627(12)
_cell_angle_gamma                98.9673(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3378(3)
_cell_length_b                   17.5125(4)
_cell_length_c                   18.9823(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.76
_cell_volume                     3439.48(15)
_computing_cell_refinement       'KappaCCD software package'
_computing_data_collection       'KappaCCD software package'
_computing_data_reduction        'KappaCCD software package'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
PLATON (Spek, 2003) and SHELXL-97 (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48350
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         15786
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0269P)²+2.5106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                15103
_reflns_number_total             15786
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b822721g.txt
_cod_data_source_block           sw30c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7001002
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.470071(5) 0.088497(4) 0.170290(4) 0.01674(3) Uani 1 1 d . . .
P1 P 0.32846(4) 0.05949(3) 0.00938(3) 0.01443(8) Uani 1 1 d . . .
P2 P 0.36426(4) 0.11041(3) 0.32686(3) 0.01649(9) Uani 1 1 d . . .
N1 N 0.24240(13) -0.00398(9) 0.13303(9) 0.0177(3) Uani 1 1 d . . .
N3 N 0.35885(14) 0.22361(10) 0.23514(10) 0.0210(3) Uani 1 1 d . . .
N2 N 0.41526(15) 0.08567(10) -0.14135(9) 0.0205(3) Uani 1 1 d . . .
N4 N 0.42570(15) -0.01160(10) 0.37856(9) 0.0219(3) Uani 1 1 d . . .
C1 C 0.30382(16) 0.13286(11) -0.03218(10) 0.0161(3) Uani 1 1 d . . .
C2 C 0.21608(16) 0.17490(11) 0.00338(10) 0.0168(3) Uani 1 1 d . . .
C3 C 0.18536(18) 0.25286(12) -0.00348(11) 0.0220(4) Uani 1 1 d . . .
H3A H 0.1884 0.2473 -0.0572 0.026 Uiso 1 1 calc R . .
H3B H 0.2466 0.3015 0.0278 0.026 Uiso 1 1 calc R . .
C4 C 0.06153(18) 0.26971(13) 0.02190(13) 0.0261(4) Uani 1 1 d . . .
H4A H 0.0519 0.3260 0.0248 0.031 Uiso 1 1 calc R . .
H4B H -0.0013 0.2280 -0.0159 0.031 Uiso 1 1 calc R . .
C5 C 0.04706(18) 0.26455(12) 0.09959(12) 0.0251(4) Uani 1 1 d . . .
H5A H -0.0291 0.2819 0.1184 0.030 Uiso 1 1 calc R . .
H5B H 0.1137 0.3029 0.1365 0.030 Uiso 1 1 calc R . .
C6 C 0.04707(17) 0.17498(11) 0.09329(11) 0.0209(4) Uani 1 1 d . . .
H6A H 0.0500 0.1740 0.1451 0.025 Uiso 1 1 calc R . .
H6B H -0.0287 0.1391 0.0650 0.025 Uiso 1 1 calc R . .
C7 C 0.15119(15) 0.13923(11) 0.05336(10) 0.0157(3) Uani 1 1 d . . .
C8 C 0.19542(15) 0.07362(11) 0.05928(9) 0.0149(3) Uani 1 1 d . . .
C9 C 0.15524(15) 0.02198(10) 0.10244(10) 0.0151(3) Uani 1 1 d . . .
C10 C 0.03420(16) -0.00429(11) 0.10819(10) 0.0180(3) Uani 1 1 d . . .
H10 H -0.0261 0.0145 0.0866 0.022 Uiso 1 1 calc R . .
C11 C 0.00283(17) -0.05797(12) 0.14558(11) 0.0211(4) Uani 1 1 d . . .
H11 H -0.0791 -0.0761 0.1502 0.025 Uiso 1 1 calc R . .
C12 C 0.09255(17) -0.08496(12) 0.17624(11) 0.0214(4) Uani 1 1 d . . .
H12 H 0.0736 -0.1223 0.2016 0.026 Uiso 1 1 calc R . .
C13 C 0.21017(17) -0.05583(12) 0.16872(11) 0.0210(4) Uani 1 1 d . . .
H13 H 0.2717 -0.0737 0.1902 0.025 Uiso 1 1 calc R . .
C14 C 0.38617(15) 0.15251(11) -0.08480(10) 0.0165(3) Uani 1 1 d . . .
C15 C 0.43277(17) 0.23419(12) -0.07691(11) 0.0215(4) Uani 1 1 d . . .
H15 H 0.4120 0.2803 -0.0363 0.026 Uiso 1 1 calc R . .
C16 C 0.50949(17) 0.24762(12) -0.12864(12) 0.0228(4) Uani 1 1 d . . .
H16 H 0.5434 0.3028 -0.1233 0.027 Uiso 1 1 calc R . .
C17 C 0.53588(17) 0.17935(12) -0.18803(11) 0.0219(4) Uani 1 1 d . . .
H17 H 0.5865 0.1864 -0.2252 0.026 Uiso 1 1 calc R . .
C18 C 0.48657(17) 0.10035(12) -0.19186(11) 0.0223(4) Uani 1 1 d . . .
H18 H 0.5045 0.0535 -0.2330 0.027 Uiso 1 1 calc R . .
C19 C 0.29838(15) -0.04908(11) -0.05844(10) 0.0164(3) Uani 1 1 d . . .
C20 C 0.24215(15) -0.07603(12) -0.13190(11) 0.0189(3) Uani 1 1 d . . .
H20 H 0.2159 -0.0370 -0.1497 0.023 Uiso 1 1 calc R . .
C21 C 0.22489(17) -0.16046(12) -0.17887(12) 0.0242(4) Uani 1 1 d . . .
H21 H 0.1859 -0.1789 -0.2287 0.029 Uiso 1 1 calc R . .
C22 C 0.26395(18) -0.21802(12) -0.15390(13) 0.0275(4) Uani 1 1 d . . .
H22 H 0.2522 -0.2755 -0.1866 0.033 Uiso 1 1 calc R . .
C23 C 0.32009(19) -0.19148(12) -0.08112(12) 0.0260(4) Uani 1 1 d . . .
H23 H 0.3466 -0.2308 -0.0638 0.031 Uiso 1 1 calc R . .
C24 C 0.33759(17) -0.10743(11) -0.03358(11) 0.0197(4) Uani 1 1 d . . .
H24 H 0.3765 -0.0894 0.0162 0.024 Uiso 1 1 calc R . .
C25 C 0.26604(16) 0.05825(11) 0.37476(10) 0.0172(3) Uani 1 1 d . . .
C26 C 0.15460(16) 0.07885(11) 0.37450(10) 0.0182(3) Uani 1 1 d . . .
C27 C 0.04419(17) 0.03875(12) 0.39956(11) 0.0213(4) Uani 1 1 d . . .
H27A H 0.0626 0.0421 0.4520 0.026 Uiso 1 1 calc R . .
H27B H 0.0251 -0.0212 0.3658 0.026 Uiso 1 1 calc R . .
C28 C -0.06643(18) 0.07840(14) 0.39852(12) 0.0272(4) Uani 1 1 d . . .
H28A H -0.1391 0.0389 0.3986 0.033 Uiso 1 1 calc R . .
H28B H -0.0613 0.1297 0.4451 0.033 Uiso 1 1 calc R . .
C29 C -0.07678(18) 0.10037(15) 0.32880(12) 0.0285(4) Uani 1 1 d . . .
H29A H -0.1532 0.1205 0.3266 0.034 Uiso 1 1 calc R . .
H29B H -0.0766 0.0500 0.2820 0.034 Uiso 1 1 calc R . .
C30 C 0.02876(17) 0.16859(14) 0.33305(12) 0.0257(4) Uani 1 1 d . . .
H30A H 0.0249 0.1800 0.2859 0.031 Uiso 1 1 calc R . .
H30B H 0.0228 0.2208 0.3766 0.031 Uiso 1 1 calc R . .
C31 C 0.14719(16) 0.14277(11) 0.34254(10) 0.0192(3) Uani 1 1 d . . .
C32 C 0.25311(16) 0.17080(11) 0.32002(10) 0.0183(3) Uani 1 1 d . . .
C33 C 0.27961(16) 0.23568(12) 0.28858(11) 0.0197(4) Uani 1 1 d . . .
C34 C 0.2317(2) 0.30941(13) 0.31599(13) 0.0278(4) Uani 1 1 d . . .
H34 H 0.1764 0.3173 0.3540 0.033 Uiso 1 1 calc R . .
C35 C 0.2654(2) 0.37063(13) 0.28733(14) 0.0325(5) Uani 1 1 d . . .
H35 H 0.2336 0.4210 0.3055 0.039 Uiso 1 1 calc R . .
C36 C 0.3459(2) 0.35794(14) 0.23206(14) 0.0318(5) Uani 1 1 d . . .
H36 H 0.3701 0.3988 0.2111 0.038 Uiso 1 1 calc R . .
C37 C 0.38994(19) 0.28378(13) 0.20821(13) 0.0280(4) Uani 1 1 d . . .
H37 H 0.4456 0.2750 0.1704 0.034 Uiso 1 1 calc R . .
C38 C 0.31299(17) -0.00301(11) 0.39800(10) 0.0186(3) Uani 1 1 d . . .
C39 C 0.2527(2) -0.04842(12) 0.43707(12) 0.0267(4) Uani 1 1 d . . .
H39 H 0.1729 -0.0428 0.4494 0.032 Uiso 1 1 calc R . .
C40 C 0.3110(2) -0.10209(13) 0.45768(13) 0.0318(5) Uani 1 1 d . . .
H40 H 0.2712 -0.1333 0.4845 0.038 Uiso 1 1 calc R . .
C41 C 0.4261(2) -0.10989(13) 0.43920(12) 0.0297(5) Uani 1 1 d . . .
H41 H 0.4678 -0.1457 0.4533 0.036 Uiso 1 1 calc R . .
C42 C 0.47938(19) -0.06366(12) 0.39916(12) 0.0255(4) Uani 1 1 d . . .
H42 H 0.5587 -0.0694 0.3856 0.031 Uiso 1 1 calc R . .
C43 C 0.48123(17) 0.18673(11) 0.39621(10) 0.0187(3) Uani 1 1 d . . .
C44 C 0.45519(19) 0.25239(13) 0.45853(12) 0.0262(4) Uani 1 1 d . . .
H44 H 0.3741 0.2574 0.4676 0.031 Uiso 1 1 calc R . .
C45 C 0.5474(2) 0.31118(14) 0.50807(13) 0.0329(5) Uani 1 1 d . . .
H45 H 0.5292 0.3558 0.5512 0.040 Uiso 1 1 calc R . .
C46 C 0.6654(2) 0.30462(14) 0.49454(13) 0.0320(5) Uani 1 1 d . . .
H46 H 0.7282 0.3452 0.5280 0.038 Uiso 1 1 calc R . .
C47 C 0.69209(19) 0.23956(14) 0.43279(14) 0.0322(5) Uani 1 1 d . . .
H47 H 0.7733 0.2352 0.4237 0.039 Uiso 1 1 calc R . .
C48 C 0.60039(18) 0.18008(13) 0.38350(12) 0.0261(4) Uani 1 1 d . . .
H48 H 0.6191 0.1348 0.3411 0.031 Uiso 1 1 calc R . .
Al1 Al 0.13037(5) 0.41228(3) 0.74399(3) 0.01442(10) Uani 1 1 d . A .
O1 O 0.18723(13) 0.47401(9) 0.69605(8) 0.0248(3) Uani 1 1 d . . .
O2 O 0.13952(12) 0.30786(8) 0.69864(8) 0.0204(3) Uani 1 1 d . . .
O3 O 0.21557(12) 0.44650(8) 0.82954(8) 0.0218(3) Uani 1 1 d . . .
O4 O -0.01897(12) 0.41914(9) 0.75351(8) 0.0240(3) Uani 1 1 d . . .
C49 C 0.1784(2) 0.49673(13) 0.63608(11) 0.0258(4) Uani 1 1 d . . .
C50 C 0.20952(16) 0.24910(11) 0.68250(10) 0.0179(3) Uani 1 1 d . . .
C51 C 0.27561(16) 0.51045(11) 0.89027(10) 0.0176(3) Uani 1 1 d . . .
C53 C 0.0846(2) 0.55532(14) 0.64806(14) 0.0341(5) Uani 1 1 d . . .
C54 C 0.1415(3) 0.41936(16) 0.56061(13) 0.0383(5) Uani 1 1 d . . .
C55 C 0.3029(2) 0.54505(15) 0.63081(14) 0.0372(5) Uani 1 1 d . . .
C56 C 0.1681(2) 0.18509(12) 0.60029(11) 0.0259(4) Uani 1 1 d . . .
C57 C 0.19317(18) 0.20389(12) 0.73892(11) 0.0241(4) Uani 1 1 d . . .
C58 C 0.34503(18) 0.28605(12) 0.68669(12) 0.0243(4) Uani 1 1 d . . .
C59 C 0.3104(2) 0.47301(14) 0.94861(13) 0.0314(5) Uani 1 1 d . . .
C61 C 0.3906(2) 0.55269(13) 0.86749(13) 0.0317(5) Uani 1 1 d . . .
C60 C 0.19594(19) 0.57653(12) 0.92741(12) 0.0248(4) Uani 1 1 d . . .
F1 F -0.02684(13) 0.51110(10) 0.63070(9) 0.0456(4) Uani 1 1 d . . .
F3 F 0.09029(14) 0.60739(9) 0.72035(9) 0.0448(4) Uani 1 1 d . . .
F2 F 0.09768(16) 0.60119(10) 0.60536(10) 0.0521(4) Uani 1 1 d . . .
F4 F 0.05327(14) 0.36477(9) 0.57049(8) 0.0444(4) Uani 1 1 d . . .
F5 F 0.23368(16) 0.37998(10) 0.53774(8) 0.0479(4) Uani 1 1 d . . .
F6 F 0.10336(18) 0.43949(11) 0.50404(8) 0.0567(5) Uani 1 1 d . . .
F7 F 0.32225(14) 0.62300(9) 0.68365(10) 0.0469(4) Uani 1 1 d . . .
F8 F 0.31237(17) 0.55097(11) 0.56290(10) 0.0567(4) Uani 1 1 d . . .
F9 F 0.38961(13) 0.50737(10) 0.64235(10) 0.0452(4) Uani 1 1 d . . .
F10 F 0.04933(12) 0.16519(8) 0.58989(7) 0.0335(3) Uani 1 1 d . . .
F11 F 0.20897(14) 0.11295(8) 0.58437(8) 0.0390(3) Uani 1 1 d . . .
F12 F 0.20409(14) 0.21633(8) 0.54899(7) 0.0386(3) Uani 1 1 d . . .
F16 F 0.40841(12) 0.22842(8) 0.64809(9) 0.0398(3) Uani 1 1 d . . .
F18 F 0.35847(12) 0.34550(8) 0.65836(8) 0.0344(3) Uani 1 1 d . . .
F17 F 0.39319(11) 0.32085(8) 0.75829(8) 0.0324(3) Uani 1 1 d . . .
F15 F 0.19930(13) 0.25903(8) 0.81028(7) 0.0347(3) Uani 1 1 d . . .
F14 F 0.08549(11) 0.15547(8) 0.72529(7) 0.0309(3) Uani 1 1 d . . .
F13 F 0.27372(12) 0.15537(8) 0.73481(8) 0.0365(3) Uani 1 1 d . . .
F21 F 0.22001(15) 0.42105(8) 0.95701(8) 0.0406(3) Uani 1 1 d . . .
F20 F 0.39921(14) 0.43024(9) 0.92482(9) 0.0474(4) Uani 1 1 d . . .
F19 F 0.34750(14) 0.53273(9) 1.01782(8) 0.0427(4) Uani 1 1 d . . .
F25 F 0.47054(13) 0.59745(10) 0.92658(10) 0.0521(4) Uani 1 1 d . . .
F27 F 0.44384(13) 0.49678(9) 0.81731(9) 0.0457(4) Uani 1 1 d . . .
F26 F 0.36453(14) 0.60460(8) 0.83493(9) 0.0436(3) Uani 1 1 d . . .
F22 F 0.25772(13) 0.64811(8) 0.97787(8) 0.0370(3) Uani 1 1 d . . .
F24 F 0.14137(14) 0.59431(9) 0.87438(8) 0.0402(3) Uani 1 1 d . . .
F23 F 0.11147(13) 0.54826(8) 0.96323(9) 0.0398(3) Uani 1 1 d . . .
C52A C -0.1307(19) 0.3762(9) 0.7647(9) 0.0188(13) Uani 0.413(5) 1 d PD A 1
C62A C -0.2201(5) 0.4353(3) 0.7670(4) 0.0370(15) Uani 0.413(5) 1 d PD A 1
C63A C -0.1166(6) 0.3677(6) 0.8413(4) 0.0423(18) Uani 0.413(5) 1 d PD A 1
C64A C -0.1723(4) 0.2904(3) 0.6998(3) 0.0264(12) Uani 0.413(5) 1 d PD A 1
F28A F -0.3171(5) 0.4173(4) 0.7984(4) 0.0542(15) Uani 0.413(5) 1 d P A 1
F29A F -0.2544(10) 0.4265(7) 0.6947(7) 0.046(2) Uani 0.413(5) 1 d P A 1
F30A F -0.1718(14) 0.5148(9) 0.8089(9) 0.050(3) Uani 0.413(5) 1 d P A 1
F31A F -0.2113(13) 0.3224(11) 0.8520(9) 0.032(2) Uani 0.413(5) 1 d P A 1
F32A F -0.1091(4) 0.4421(4) 0.8982(2) 0.0585(17) Uani 0.413(5) 1 d P A 1
F33A F -0.0306(15) 0.3321(10) 0.8479(12) 0.054(4) Uani 0.413(5) 1 d P A 1
F34A F -0.2905(4) 0.2665(3) 0.6989(3) 0.0369(10) Uani 0.413(5) 1 d P A 1
F35A F -0.1191(4) 0.2322(3) 0.7107(3) 0.0355(10) Uani 0.413(5) 1 d P A 1
F36A F -0.1497(11) 0.3033(9) 0.6381(7) 0.070(4) Uani 0.413(5) 1 d P A 1
C52B C -0.1233(13) 0.3937(5) 0.7708(6) 0.0188(13) Uani 0.587(5) 1 d PD A 2
C62B C -0.1785(3) 0.4666(3) 0.8270(2) 0.0269(9) Uani 0.587(5) 1 d PD A 2
C63B C -0.1209(4) 0.3270(3) 0.8080(3) 0.0336(11) Uani 0.587(5) 1 d PD A 2
C64B C -0.2101(4) 0.3510(2) 0.6966(2) 0.0342(10) Uani 0.587(5) 1 d PD A 2
F28B F -0.2972(3) 0.4485(3) 0.8296(2) 0.0446(9) Uani 0.587(5) 1 d P A 2
F29B F -0.1565(10) 0.5326(6) 0.8060(6) 0.0374(16) Uani 0.587(5) 1 d P A 2
F30B F -0.1281(3) 0.4909(2) 0.89714(15) 0.0405(7) Uani 0.587(5) 1 d P A 2
F31B F -0.2155(11) 0.3124(10) 0.8438(7) 0.060(3) Uani 0.587(5) 1 d P A 2
F32B F -0.0175(8) 0.3522(6) 0.8563(7) 0.0340(13) Uani 0.587(5) 1 d P A 2
F33B F -0.1133(3) 0.2524(2) 0.7557(3) 0.0460(8) Uani 0.587(5) 1 d P A 2
F34B F -0.3105(3) 0.3043(3) 0.7036(2) 0.0514(9) Uani 0.587(5) 1 d P A 2
F35B F -0.1521(5) 0.2949(5) 0.6369(4) 0.0364(16) Uani 0.587(5) 1 d P A 2
F36B F -0.2409(8) 0.4101(6) 0.6753(5) 0.0509(19) Uani 0.587(5) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
N3 Tl1 N1 85.39(5) . . ?
N3 Tl1 P2 63.10(4) . . ?
N1 Tl1 P2 74.77(4) . . ?
N3 Tl1 P1 87.06(4) . . ?
N1 Tl1 P1 60.84(4) . . ?
P2 Tl1 P1 128.30(3) . . ?
C1 P1 C8 91.71(8) . . ?
C1 P1 C19 113.43(8) . . ?
C8 P1 C19 104.98(8) . . ?
C1 P1 Tl1 130.49(6) . . ?
C8 P1 Tl1 87.50(6) . . ?
C19 P1 Tl1 114.51(6) . . ?
C32 P2 C25 91.07(9) . . ?
C32 P2 C43 104.16(9) . . ?
C25 P2 C43 109.14(9) . . ?
C32 P2 Tl1 97.33(6) . . ?
C25 P2 Tl1 143.69(6) . . ?
C43 P2 Tl1 102.91(7) . . ?
C13 N1 C9 118.47(16) . . ?
C13 N1 Tl1 117.19(12) . . ?
C9 N1 Tl1 120.38(12) . . ?
C37 N3 C33 118.22(17) . . ?
C37 N3 Tl1 113.15(13) . . ?
C33 N3 Tl1 128.64(12) . . ?
C18 N2 C14 117.56(16) . . ?
C42 N4 C38 118.31(18) . . ?
C2 C1 C14 128.14(16) . . ?
C2 C1 P1 109.13(13) . . ?
C14 C1 P1 121.62(13) . . ?
C1 C2 C7 114.24(15) . . ?
C1 C2 C3 125.80(17) . . ?
C7 C2 C3 119.94(16) . . ?
C2 C3 C4 113.24(16) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 110.08(16) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 109.78(16) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C5 112.77(16) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C2 113.49(16) . . ?
C8 C7 C6 125.46(17) . . ?
C2 C7 C6 121.04(15) . . ?
C7 C8 C9 129.76(16) . . ?
C7 C8 P1 109.87(13) . . ?
C9 C8 P1 120.22(13) . . ?
N1 C9 C10 121.08(16) . . ?
N1 C9 C8 116.01(15) . . ?
C10 C9 C8 122.78(16) . . ?
C11 C10 C9 119.47(17) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.19(17) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 117.98(18) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N1 C13 C12 123.80(17) . . ?
N1 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
N2 C14 C15 121.57(17) . . ?
N2 C14 C1 115.45(16) . . ?
C15 C14 C1 122.98(16) . . ?
C16 C15 C14 119.62(18) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 118.85(18) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 118.12(18) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N2 C18 C17 124.20(18) . . ?
N2 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
C20 C19 C24 119.38(17) . . ?
C20 C19 P1 124.63(14) . . ?
C24 C19 P1 115.97(14) . . ?
C21 C20 C19 119.55(18) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.79(19) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.82(18) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.98(19) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.47(18) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C38 132.42(17) . . ?
C26 C25 P2 110.29(14) . . ?
C38 C25 P2 116.86(14) . . ?
C25 C26 C31 113.64(16) . . ?
C25 C26 C27 125.63(17) . . ?
C31 C26 C27 120.64(16) . . ?
C26 C27 C28 114.37(17) . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C27 111.28(17) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 109.50(17) . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C29 111.35(17) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C26 113.79(16) . . ?
C32 C31 C30 125.55(17) . . ?
C26 C31 C30 120.57(17) . . ?
C31 C32 C33 128.60(17) . . ?
C31 C32 P2 110.40(14) . . ?
C33 C32 P2 120.85(14) . . ?
N3 C33 C34 121.18(18) . . ?
N3 C33 C32 116.70(16) . . ?
C34 C33 C32 121.99(18) . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.37(19) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 117.8(2) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
N3 C37 C36 123.9(2) . . ?
N3 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
N4 C38 C39 121.24(17) . . ?
N4 C38 C25 112.97(16) . . ?
C39 C38 C25 125.79(18) . . ?
C40 C39 C38 119.1(2) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 119.9(2) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 117.69(19) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
N4 C42 C41 123.8(2) . . ?
N4 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
C44 C43 C48 119.38(18) . . ?
C44 C43 P2 122.16(15) . . ?
C48 C43 P2 118.40(15) . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 120.1(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.1(2) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
O1 Al1 O3 107.45(7) . . ?
O1 Al1 O4 108.06(7) . . ?
O3 Al1 O4 113.69(8) . . ?
O1 Al1 O2 114.31(8) . . ?
O3 Al1 O2 105.83(7) . . ?
O4 Al1 O2 107.66(7) . . ?
C49 O1 Al1 149.21(14) . . ?
C50 O2 Al1 146.80(12) . . ?
C51 O3 Al1 149.05(12) . . ?
C52B O4 Al1 150.8(4) . . ?
C52A O4 Al1 143.0(6) . . ?
O1 C49 C54 111.39(17) . . ?
O1 C49 C53 110.09(18) . . ?
C54 C49 C53 109.22(18) . . ?
O1 C49 C55 107.89(17) . . ?
C54 C49 C55 109.29(19) . . ?
C53 C49 C55 108.93(18) . . ?
O2 C50 C57 109.92(16) . . ?
O2 C50 C56 107.10(15) . . ?
C57 C50 C56 109.31(15) . . ?
O2 C50 C58 112.65(15) . . ?
C57 C50 C58 108.64(15) . . ?
C56 C50 C58 109.17(16) . . ?
O3 C51 C60 110.98(15) . . ?
O3 C51 C61 111.07(16) . . ?
C60 C51 C61 109.32(16) . . ?
O3 C51 C59 106.83(15) . . ?
C60 C51 C59 109.18(16) . . ?
C61 C51 C59 109.42(17) . . ?
F3 C53 F2 107.71(19) . . ?
F3 C53 F1 106.5(2) . . ?
F2 C53 F1 106.97(18) . . ?
F3 C53 C49 111.21(18) . . ?
F2 C53 C49 113.3(2) . . ?
F1 C53 C49 110.82(18) . . ?
F5 C54 F6 107.5(2) . . ?
F5 C54 F4 107.6(2) . . ?
F6 C54 F4 107.8(2) . . ?
F5 C54 C49 110.7(2) . . ?
F6 C54 C49 112.62(19) . . ?
F4 C54 C49 110.45(19) . . ?
F9 C55 F8 108.2(2) . . ?
F9 C55 F7 107.7(2) . . ?
F8 C55 F7 107.26(19) . . ?
F9 C55 C49 110.63(18) . . ?
F8 C55 C49 112.1(2) . . ?
F7 C55 C49 110.9(2) . . ?
F12 C56 F10 107.27(17) . . ?
F12 C56 F11 108.09(17) . . ?
F10 C56 F11 106.39(16) . . ?
F12 C56 C50 111.08(16) . . ?
F10 C56 C50 111.04(16) . . ?
F11 C56 C50 112.71(17) . . ?
F13 C57 F15 108.42(16) . . ?
F13 C57 F14 107.09(16) . . ?
F15 C57 F14 106.52(17) . . ?
F13 C57 C50 113.06(17) . . ?
F15 C57 C50 110.66(16) . . ?
F14 C57 C50 110.81(16) . . ?
F17 C58 F16 107.54(17) . . ?
F17 C58 F18 107.18(16) . . ?
F16 C58 F18 108.04(17) . . ?
F17 C58 C50 111.22(16) . . ?
F16 C58 C50 112.44(16) . . ?
F18 C58 C50 110.21(16) . . ?
F21 C59 F20 107.29(19) . . ?
F21 C59 F19 107.6(2) . . ?
F20 C59 F19 107.73(18) . . ?
F21 C59 C51 111.77(17) . . ?
F20 C59 C51 110.25(19) . . ?
F19 C59 C51 111.97(17) . . ?
F27 C61 F25 107.57(19) . . ?
F27 C61 F26 106.8(2) . . ?
F25 C61 F26 107.06(18) . . ?
F27 C61 C51 111.24(16) . . ?
F25 C61 C51 113.05(19) . . ?
F26 C61 C51 110.78(18) . . ?
F23 C60 F24 107.34(18) . . ?
F23 C60 F22 107.50(17) . . ?
F24 C60 F22 107.53(16) . . ?
F23 C60 C51 111.07(16) . . ?
F24 C60 C51 110.21(16) . . ?
F22 C60 C51 112.96(17) . . ?
O4 C52A C63A 107.7(11) . . ?
O4 C52A C62A 104.0(10) . . ?
C63A C52A C62A 110.7(12) . . ?
O4 C52A C64A 112.9(13) . . ?
C63A C52A C64A 111.2(11) . . ?
C62A C52A C64A 110.0(11) . . ?
F28A C62A F30A 106.8(8) . . ?
F28A C62A F29A 107.6(7) . . ?
F30A C62A F29A 110.5(9) . . ?
F28A C62A C52A 111.0(10) . . ?
F30A C62A C52A 110.8(10) . . ?
F29A C62A C52A 110.0(8) . . ?
F33A C63A F31A 105.0(11) . . ?
F33A C63A F32A 111.4(10) . . ?
F31A C63A F32A 104.5(10) . . ?
F33A C63A C52A 114.1(13) . . ?
F31A C63A C52A 111.0(11) . . ?
F32A C63A C52A 110.3(9) . . ?
F36A C64A F35A 115.6(8) . . ?
F36A C64A F34A 109.1(7) . . ?
F35A C64A F34A 107.1(4) . . ?
F36A C64A C52A 104.5(10) . . ?
F35A C64A C52A 110.6(7) . . ?
F34A C64A C52A 109.9(9) . . ?
O4 C52B C64B 109.0(8) . . ?
O4 C52B C63B 112.7(8) . . ?
C64B C52B C63B 107.2(7) . . ?
O4 C52B C62B 112.4(7) . . ?
C64B C52B C62B 107.8(8) . . ?
C63B C52B C62B 107.5(8) . . ?
F30B C62B F28B 107.6(3) . . ?
F30B C62B F29B 107.4(6) . . ?
F28B C62B F29B 107.6(6) . . ?
F30B C62B C52B 110.8(5) . . ?
F28B C62B C52B 114.3(6) . . ?
F29B C62B C52B 108.8(7) . . ?
F31B C63B F33B 104.3(8) . . ?
F31B C63B F32B 110.8(8) . . ?
F33B C63B F32B 106.4(5) . . ?
F31B C63B C52B 116.6(8) . . ?
F33B C63B C52B 111.1(6) . . ?
F32B C63B C52B 107.2(7) . . ?
F36B C64B F34B 108.0(5) . . ?
F36B C64B F35B 110.1(6) . . ?
F34B C64B F35B 105.4(4) . . ?
F36B C64B C52B 108.9(5) . . ?
F34B C64B C52B 114.4(6) . . ?
F35B C64B C52B 110.0(6) . . ?
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
Tl1 N3 2.7417(17) . ?
Tl1 N1 2.7481(18) . ?
Tl1 P2 3.1391(9) . ?
Tl1 P1 3.2481(9) . ?
P1 C1 1.7925(18) . ?
P1 C8 1.7980(19) . ?
P1 C19 1.8265(18) . ?
P2 C32 1.7986(19) . ?
P2 C25 1.8019(19) . ?
P2 C43 1.8269(19) . ?
N1 C13 1.336(2) . ?
N1 C9 1.355(2) . ?
N3 C37 1.338(3) . ?
N3 C33 1.348(3) . ?
N2 C18 1.338(3) . ?
N2 C14 1.351(2) . ?
N4 C42 1.336(2) . ?
N4 C38 1.352(3) . ?
C1 C2 1.368(3) . ?
C1 C14 1.477(3) . ?
C2 C7 1.470(3) . ?
C2 C3 1.511(2) . ?
C3 C4 1.530(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.521(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.507(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.363(2) . ?
C8 C9 1.462(2) . ?
C9 C10 1.398(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.396(3) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.397(3) . ?
C19 C24 1.400(2) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.367(3) . ?
C25 C38 1.467(2) . ?
C26 C31 1.471(3) . ?
C26 C27 1.512(3) . ?
C27 C28 1.529(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.517(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.510(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.364(3) . ?
C32 C33 1.465(3) . ?
C33 C34 1.400(3) . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.394(3) . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.382(3) . ?
C43 C48 1.392(3) . ?
C44 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
Al1 O1 1.7192(15) . ?
Al1 O3 1.7195(14) . ?
Al1 O4 1.7243(16) . ?
Al1 O2 1.7263(14) . ?
O1 C49 1.346(2) . ?
O2 C50 1.346(2) . ?
O3 C51 1.346(2) . ?
O4 C52B 1.291(15) . ?
O4 C52A 1.43(2) . ?
C49 C54 1.552(3) . ?
C49 C53 1.552(3) . ?
C49 C55 1.554(3) . ?
C50 C57 1.551(3) . ?
C50 C56 1.552(3) . ?
C50 C58 1.560(3) . ?
C51 C60 1.547(3) . ?
C51 C61 1.548(3) . ?
C51 C59 1.555(3) . ?
C53 F3 1.327(3) . ?
C53 F2 1.334(3) . ?
C53 F1 1.339(3) . ?
C54 F5 1.332(3) . ?
C54 F6 1.333(3) . ?
C54 F4 1.339(3) . ?
C55 F9 1.324(3) . ?
C55 F8 1.337(3) . ?
C55 F7 1.338(3) . ?
C56 F12 1.327(2) . ?
C56 F10 1.328(3) . ?
C56 F11 1.344(2) . ?
C57 F13 1.326(2) . ?
C57 F15 1.330(2) . ?
C57 F14 1.333(2) . ?
C58 F17 1.328(2) . ?
C58 F16 1.329(2) . ?
C58 F18 1.330(2) . ?
C59 F21 1.315(3) . ?
C59 F20 1.334(3) . ?
C59 F19 1.345(2) . ?
C61 F27 1.319(3) . ?
C61 F25 1.331(3) . ?
C61 F26 1.339(3) . ?
C60 F23 1.325(3) . ?
C60 F24 1.327(2) . ?
C60 F22 1.334(2) . ?
C52A C63A 1.524(16) . ?
C52A C62A 1.547(16) . ?
C52A C64A 1.539(14) . ?
C62A F28A 1.313(9) . ?
C62A F30A 1.336(16) . ?
C62A F29A 1.364(14) . ?
C63A F33A 1.264(19) . ?
C63A F31A 1.299(18) . ?
C63A F32A 1.334(11) . ?
C64A F36A 1.296(14) . ?
C64A F35A 1.339(6) . ?
C64A F34A 1.339(6) . ?
C52B C64B 1.562(10) . ?
C52B C63B 1.577(10) . ?
C52B C62B 1.555(11) . ?
C62B F30B 1.323(4) . ?
C62B F28B 1.340(6) . ?
C62B F29B 1.349(9) . ?
C63B F31B 1.323(14) . ?
C63B F33B 1.330(7) . ?
C63B F32B 1.379(11) . ?
C64B F36B 1.332(11) . ?
C64B F34B 1.335(6) . ?
C64B F35B 1.442(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 F14 0.9500 2.4300 3.193(3) 138.00 2_556 yes
C15 H15 F25 0.9500 2.5200 3.256(3) 134.00 2_666 yes
C27 H27B F14 0.9900 2.4600 3.408(3) 161.00 2_556 yes
C41 H41 F16 0.9500 2.5400 3.056(3) 115.00 2_656 yes
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
N3 Tl1 P1 C1 43.51(9) . . . . ?
N1 Tl1 P1 C1 129.87(9) . . . . ?
P2 Tl1 P1 C1 95.35(8) . . . . ?
N3 Tl1 P1 C8 -46.61(7) . . . . ?
N1 Tl1 P1 C8 39.75(7) . . . . ?
P2 Tl1 P1 C8 5.23(6) . . . . ?
N3 Tl1 P1 C19 -151.95(7) . . . . ?
N1 Tl1 P1 C19 -65.59(7) . . . . ?
P2 Tl1 P1 C19 -100.11(6) . . . . ?
N3 Tl1 P2 C32 24.28(7) . . . . ?
N1 Tl1 P2 C32 -68.28(7) . . . . ?
P1 Tl1 P2 C32 -37.43(7) . . . . ?
N3 Tl1 P2 C25 126.22(11) . . . . ?
N1 Tl1 P2 C25 33.65(11) . . . . ?
P1 Tl1 P2 C25 64.51(11) . . . . ?
N3 Tl1 P2 C43 -82.13(7) . . . . ?
N1 Tl1 P2 C43 -174.70(7) . . . . ?
P1 Tl1 P2 C43 -143.84(6) . . . . ?
N3 Tl1 N1 C13 -111.45(14) . . . . ?
P2 Tl1 N1 C13 -48.09(13) . . . . ?
P1 Tl1 N1 C13 159.36(14) . . . . ?
N3 Tl1 N1 C9 45.83(13) . . . . ?
P2 Tl1 N1 C9 109.19(13) . . . . ?
P1 Tl1 N1 C9 -43.37(12) . . . . ?
N1 Tl1 N3 C37 -124.54(14) . . . . ?
P2 Tl1 N3 C37 160.22(15) . . . . ?
P1 Tl1 N3 C37 -63.57(14) . . . . ?
N1 Tl1 N3 C33 55.27(15) . . . . ?
P2 Tl1 N3 C33 -19.97(14) . . . . ?
P1 Tl1 N3 C33 116.24(15) . . . . ?
C8 P1 C1 C2 11.73(13) . . . . ?
C19 P1 C1 C2 118.87(13) . . . . ?
Tl1 P1 C1 C2 -76.45(14) . . . . ?
C8 P1 C1 C14 -179.38(14) . . . . ?
C19 P1 C1 C14 -72.24(16) . . . . ?
Tl1 P1 C1 C14 92.44(15) . . . . ?
C14 C1 C2 C7 -179.07(16) . . . . ?
P1 C1 C2 C7 -11.11(19) . . . . ?
C14 C1 C2 C3 -0.7(3) . . . . ?
P1 C1 C2 C3 167.28(14) . . . . ?
C1 C2 C3 C4 162.18(18) . . . . ?
C7 C2 C3 C4 -19.5(2) . . . . ?
C2 C3 C4 C5 49.5(2) . . . . ?
C3 C4 C5 C6 -65.9(2) . . . . ?
C4 C5 C6 C7 50.2(2) . . . . ?
C1 C2 C7 C8 4.1(2) . . . . ?
C3 C2 C7 C8 -174.42(16) . . . . ?
C1 C2 C7 C6 -176.44(16) . . . . ?
C3 C2 C7 C6 5.1(2) . . . . ?
C5 C6 C7 C8 158.93(17) . . . . ?
C5 C6 C7 C2 -20.5(2) . . . . ?
C2 C7 C8 C9 -179.48(16) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C2 C7 C8 P1 5.10(18) . . . . ?
C6 C7 C8 P1 -174.35(14) . . . . ?
C1 P1 C8 C7 -9.58(13) . . . . ?
C19 P1 C8 C7 -124.39(13) . . . . ?
Tl1 P1 C8 C7 120.89(12) . . . . ?
C1 P1 C8 C9 174.50(14) . . . . ?
C19 P1 C8 C9 59.68(15) . . . . ?
Tl1 P1 C8 C9 -55.04(13) . . . . ?
C13 N1 C9 C10 0.3(3) . . . . ?
Tl1 N1 C9 C10 -156.69(13) . . . . ?
C13 N1 C9 C8 -175.65(16) . . . . ?
Tl1 N1 C9 C8 27.36(19) . . . . ?
C7 C8 C9 N1 -144.50(18) . . . . ?
P1 C8 C9 N1 30.5(2) . . . . ?
C7 C8 C9 C10 39.6(3) . . . . ?
P1 C8 C9 C10 -145.37(15) . . . . ?
N1 C9 C10 C11 -0.2(3) . . . . ?
C8 C9 C10 C11 175.47(16) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C9 N1 C13 C12 0.2(3) . . . . ?
Tl1 N1 C13 C12 157.90(15) . . . . ?
C11 C12 C13 N1 -0.7(3) . . . . ?
C18 N2 C14 C15 -2.9(3) . . . . ?
C18 N2 C14 C1 177.90(16) . . . . ?
C2 C1 C14 N2 -145.23(18) . . . . ?
P1 C1 C14 N2 48.2(2) . . . . ?
C2 C1 C14 C15 35.5(3) . . . . ?
P1 C1 C14 C15 -131.07(16) . . . . ?
N2 C14 C15 C16 0.9(3) . . . . ?
C1 C14 C15 C16 -179.95(17) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C14 N2 C18 C17 2.7(3) . . . . ?
C16 C17 C18 N2 -0.4(3) . . . . ?
C1 P1 C19 C20 -10.69(18) . . . . ?
C8 P1 C19 C20 87.91(17) . . . . ?
Tl1 P1 C19 C20 -177.93(13) . . . . ?
C1 P1 C19 C24 168.13(13) . . . . ?
C8 P1 C19 C24 -93.26(15) . . . . ?
Tl1 P1 C19 C24 0.89(16) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
P1 C19 C20 C21 179.44(14) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C19 0.3(3) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
P1 C19 C24 C23 -179.38(15) . . . . ?
C32 P2 C25 C26 7.71(14) . . . . ?
C43 P2 C25 C26 113.11(14) . . . . ?
Tl1 P2 C25 C26 -96.23(14) . . . . ?
C32 P2 C25 C38 -178.86(14) . . . . ?
C43 P2 C25 C38 -73.47(15) . . . . ?
Tl1 P2 C25 C38 77.20(17) . . . . ?
C38 C25 C26 C31 -177.44(18) . . . . ?
P2 C25 C26 C31 -5.39(19) . . . . ?
C38 C25 C26 C27 -0.8(3) . . . . ?
P2 C25 C26 C27 171.22(14) . . . . ?
C25 C26 C27 C28 175.88(17) . . . . ?
C31 C26 C27 C28 -7.7(2) . . . . ?
C26 C27 C28 C29 40.4(2) . . . . ?
C27 C28 C29 C30 -65.2(2) . . . . ?
C28 C29 C30 C31 55.1(2) . . . . ?
C25 C26 C31 C32 -0.9(2) . . . . ?
C27 C26 C31 C32 -177.73(16) . . . . ?
C25 C26 C31 C30 175.87(17) . . . . ?
C27 C26 C31 C30 -0.9(3) . . . . ?
C29 C30 C31 C32 153.55(19) . . . . ?
C29 C30 C31 C26 -22.8(2) . . . . ?
C26 C31 C32 C33 -177.61(17) . . . . ?
C30 C31 C32 C33 5.8(3) . . . . ?
C26 C31 C32 P2 6.8(2) . . . . ?
C30 C31 C32 P2 -169.81(15) . . . . ?
C25 P2 C32 C31 -8.24(14) . . . . ?
C43 P2 C32 C31 -118.30(14) . . . . ?
Tl1 P2 C32 C31 136.35(12) . . . . ?
C25 P2 C32 C33 175.77(15) . . . . ?
C43 P2 C32 C33 65.71(16) . . . . ?
Tl1 P2 C32 C33 -39.64(15) . . . . ?
C37 N3 C33 C34 -0.6(3) . . . . ?
Tl1 N3 C33 C34 179.57(14) . . . . ?
C37 N3 C33 C32 -176.47(17) . . . . ?
Tl1 N3 C33 C32 3.7(2) . . . . ?
C31 C32 C33 N3 -144.85(19) . . . . ?
P2 C32 C33 N3 30.3(2) . . . . ?
C31 C32 C33 C34 39.4(3) . . . . ?
P2 C32 C33 C34 -145.46(17) . . . . ?
N3 C33 C34 C35 0.5(3) . . . . ?
C32 C33 C34 C35 176.15(19) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C33 N3 C37 C36 0.2(3) . . . . ?
Tl1 N3 C37 C36 180.00(18) . . . . ?
C35 C36 C37 N3 0.4(4) . . . . ?
C42 N4 C38 C39 -1.4(3) . . . . ?
C42 N4 C38 C25 177.74(16) . . . . ?
C26 C25 C38 N4 171.00(18) . . . . ?
P2 C25 C38 N4 -0.6(2) . . . . ?
C26 C25 C38 C39 -9.9(3) . . . . ?
P2 C25 C38 C39 178.43(16) . . . . ?
N4 C38 C39 C40 1.4(3) . . . . ?
C25 C38 C39 C40 -177.62(19) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C39 C40 C41 C42 -0.8(3) . . . . ?
C38 N4 C42 C41 0.3(3) . . . . ?
C40 C41 C42 N4 0.8(3) . . . . ?
C32 P2 C43 C44 36.04(18) . . . . ?
C25 P2 C43 C44 -60.16(18) . . . . ?
Tl1 P2 C43 C44 137.15(15) . . . . ?
C32 P2 C43 C48 -141.07(15) . . . . ?
C25 P2 C43 C48 122.73(16) . . . . ?
Tl1 P2 C43 C48 -39.95(16) . . . . ?
C48 C43 C44 C45 -0.1(3) . . . . ?
P2 C43 C44 C45 -177.16(16) . . . . ?
C43 C44 C45 C46 0.8(3) . . . . ?
C44 C45 C46 C47 -0.8(3) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C46 C47 C48 C43 0.6(3) . . . . ?
C44 C43 C48 C47 -0.6(3) . . . . ?
P2 C43 C48 C47 176.57(16) . . . . ?
O3 Al1 O1 C49 -173.3(3) . . . . ?
O4 Al1 O1 C49 -50.2(3) . . . . ?
O2 Al1 O1 C49 69.6(3) . . . . ?
O1 Al1 O2 C50 78.2(2) . . . . ?
O3 Al1 O2 C50 -39.9(2) . . . . ?
O4 Al1 O2 C50 -161.8(2) . . . . ?
O1 Al1 O3 C51 39.1(3) . . . . ?
O4 Al1 O3 C51 -80.4(3) . . . . ?
O2 Al1 O3 C51 161.6(2) . . . . ?
O1 Al1 O4 C52B 169.0(9) . . . . ?
O3 Al1 O4 C52B -71.8(9) . . . . ?
O2 Al1 O4 C52B 45.1(9) . . . . ?
O1 Al1 O4 C52A 156.7(10) . . . . ?
O3 Al1 O4 C52A -84.1(10) . . . . ?
O2 Al1 O4 C52A 32.8(10) . . . . ?
Al1 O1 C49 C54 -43.0(4) . . . . ?
Al1 O1 C49 C53 78.3(3) . . . . ?
Al1 O1 C49 C55 -162.9(2) . . . . ?
Al1 O2 C50 C57 97.3(2) . . . . ?
Al1 O2 C50 C56 -144.0(2) . . . . ?
Al1 O2 C50 C58 -24.0(3) . . . . ?
Al1 O3 C51 C60 52.0(3) . . . . ?
Al1 O3 C51 C61 -69.8(3) . . . . ?
Al1 O3 C51 C59 170.9(2) . . . . ?
O1 C49 C53 F3 38.2(3) . . . . ?
C54 C49 C53 F3 160.8(2) . . . . ?
C55 C49 C53 F3 -79.9(2) . . . . ?
O1 C49 C53 F2 159.64(18) . . . . ?
C54 C49 C53 F2 -77.8(2) . . . . ?
C55 C49 C53 F2 41.5(2) . . . . ?
O1 C49 C53 F1 -80.1(2) . . . . ?
C54 C49 C53 F1 42.4(2) . . . . ?
C55 C49 C53 F1 161.74(19) . . . . ?
O1 C49 C54 F5 -75.2(2) . . . . ?
C53 C49 C54 F5 162.96(19) . . . . ?
C55 C49 C54 F5 43.9(2) . . . . ?
O1 C49 C54 F6 164.4(2) . . . . ?
C53 C49 C54 F6 42.6(3) . . . . ?
C55 C49 C54 F6 -76.5(3) . . . . ?
O1 C49 C54 F4 43.9(3) . . . . ?
C53 C49 C54 F4 -78.0(2) . . . . ?
C55 C49 C54 F4 162.97(19) . . . . ?
O1 C49 C55 F9 42.7(3) . . . . ?
C54 C49 C55 F9 -78.5(2) . . . . ?
C53 C49 C55 F9 162.22(19) . . . . ?
O1 C49 C55 F8 163.54(19) . . . . ?
C54 C49 C55 F8 42.3(3) . . . . ?
C53 C49 C55 F8 -77.0(2) . . . . ?
O1 C49 C55 F7 -76.6(2) . . . . ?
C54 C49 C55 F7 162.11(18) . . . . ?
C53 C49 C55 F7 42.9(2) . . . . ?
O2 C50 C56 F12 74.5(2) . . . . ?
C57 C50 C56 F12 -166.46(17) . . . . ?
C58 C50 C56 F12 -47.8(2) . . . . ?
O2 C50 C56 F10 -44.8(2) . . . . ?
C57 C50 C56 F10 74.3(2) . . . . ?
C58 C50 C56 F10 -167.03(15) . . . . ?
O2 C50 C56 F11 -164.03(17) . . . . ?
C57 C50 C56 F11 -45.0(2) . . . . ?
C58 C50 C56 F11 73.7(2) . . . . ?
O2 C50 C57 F13 -169.23(15) . . . . ?
C56 C50 C57 F13 73.5(2) . . . . ?
C58 C50 C57 F13 -45.5(2) . . . . ?
O2 C50 C57 F15 -47.4(2) . . . . ?
C56 C50 C57 F15 -164.67(16) . . . . ?
C58 C50 C57 F15 76.3(2) . . . . ?
O2 C50 C57 F14 70.5(2) . . . . ?
C56 C50 C57 F14 -46.7(2) . . . . ?
C58 C50 C57 F14 -165.78(15) . . . . ?
O2 C50 C58 F17 79.81(19) . . . . ?
C57 C50 C58 F17 -42.2(2) . . . . ?
C56 C50 C58 F17 -161.35(15) . . . . ?
O2 C50 C58 F16 -159.52(16) . . . . ?
C57 C50 C58 F16 78.5(2) . . . . ?
C56 C50 C58 F16 -40.7(2) . . . . ?
O2 C50 C58 F18 -38.9(2) . . . . ?
C57 C50 C58 F18 -160.94(16) . . . . ?
C56 C50 C58 F18 79.93(19) . . . . ?
O3 C51 C59 F21 -45.6(2) . . . . ?
C60 C51 C59 F21 74.4(2) . . . . ?
C61 C51 C59 F21 -165.95(17) . . . . ?
O3 C51 C59 F20 73.6(2) . . . . ?
C60 C51 C59 F20 -166.32(17) . . . . ?
C61 C51 C59 F20 -46.7(2) . . . . ?
O3 C51 C59 F19 -166.48(18) . . . . ?
C60 C51 C59 F19 -46.4(2) . . . . ?
C61 C51 C59 F19 73.2(2) . . . . ?
O3 C51 C61 F27 -39.2(2) . . . . ?
C60 C51 C61 F27 -162.02(18) . . . . ?
C59 C51 C61 F27 78.5(2) . . . . ?
O3 C51 C61 F25 -160.39(17) . . . . ?
C60 C51 C61 F25 76.8(2) . . . . ?
C59 C51 C61 F25 -42.7(2) . . . . ?
O3 C51 C61 F26 79.4(2) . . . . ?
C60 C51 C61 F26 -43.4(2) . . . . ?
C59 C51 C61 F26 -162.87(16) . . . . ?
O3 C51 C60 F23 71.6(2) . . . . ?
C61 C51 C60 F23 -165.56(17) . . . . ?
C59 C51 C60 F23 -45.9(2) . . . . ?
O3 C51 C60 F24 -47.2(2) . . . . ?
C61 C51 C60 F24 75.6(2) . . . . ?
C59 C51 C60 F24 -164.72(17) . . . . ?
O3 C51 C60 F22 -167.54(16) . . . . ?
C61 C51 C60 F22 -44.7(2) . . . . ?
C59 C51 C60 F22 75.0(2) . . . . ?
C52B O4 C52A C63A -83(6) . . . . ?
Al1 O4 C52A C63A 61.7(14) . . . . ?
C52B O4 C52A C62A 35(5) . . . . ?
Al1 O4 C52A C62A 179.2(3) . . . . ?
C52B O4 C52A C64A 154(6) . . . . ?
Al1 O4 C52A C64A -61.5(14) . . . . ?
O4 C52A C62A F28A -161.7(7) . . . . ?
C63A C52A C62A F28A -46.2(13) . . . . ?
C64A C52A C62A F28A 77.1(13) . . . . ?
O4 C52A C62A F30A -43.1(12) . . . . ?
C63A C52A C62A F30A 72.3(15) . . . . ?
C64A C52A C62A F30A -164.3(12) . . . . ?
O4 C52A C62A F29A 79.3(10) . . . . ?
C63A C52A C62A F29A -165.2(10) . . . . ?
C64A C52A C62A F29A -41.8(15) . . . . ?
O4 C52A C63A F33A -55.6(13) . . . . ?
C62A C52A C63A F33A -168.7(12) . . . . ?
C64A C52A C63A F33A 68.6(17) . . . . ?
O4 C52A C63A F31A -174.0(11) . . . . ?
C62A C52A C63A F31A 72.9(15) . . . . ?
C64A C52A C63A F31A -49.8(17) . . . . ?
O4 C52A C63A F32A 70.7(11) . . . . ?
C62A C52A C63A F32A -42.4(14) . . . . ?
C64A C52A C63A F32A -165.1(10) . . . . ?
O4 C52A C64A F36A -42.1(12) . . . . ?
C63A C52A C64A F36A -163.3(12) . . . . ?
C62A C52A C64A F36A 73.6(15) . . . . ?
O4 C52A C64A F35A 82.9(10) . . . . ?
C63A C52A C64A F35A -38.3(16) . . . . ?
C62A C52A C64A F35A -161.4(9) . . . . ?
O4 C52A C64A F34A -159.1(8) . . . . ?
C63A C52A C64A F34A 79.7(13) . . . . ?
C62A C52A C64A F34A -43.4(14) . . . . ?
C52A O4 C52B C64B -65(5) . . . . ?
Al1 O4 C52B C64B -111.0(8) . . . . ?
C52A O4 C52B C63B 54(5) . . . . ?
Al1 O4 C52B C63B 7.9(13) . . . . ?
C52A O4 C52B C62B 175(6) . . . . ?
Al1 O4 C52B C62B 129.5(6) . . . . ?
O4 C52B C62B F30B -76.5(8) . . . . ?
C64B C52B C62B F30B 163.3(6) . . . . ?
C63B C52B C62B F30B 48.0(9) . . . . ?
O4 C52B C62B F28B 161.7(6) . . . . ?
C64B C52B C62B F28B 41.5(9) . . . . ?
C63B C52B C62B F28B -73.8(8) . . . . ?
O4 C52B C62B F29B 41.3(9) . . . . ?
C64B C52B C62B F29B -78.9(9) . . . . ?
C63B C52B C62B F29B 165.8(7) . . . . ?
O4 C52B C63B F31B 164.4(9) . . . . ?
C64B C52B C63B F31B -75.6(11) . . . . ?
C62B C52B C63B F31B 40.1(11) . . . . ?
O4 C52B C63B F33B -76.3(7) . . . . ?
C64B C52B C63B F33B 43.6(10) . . . . ?
C62B C52B C63B F33B 159.3(5) . . . . ?
O4 C52B C63B F32B 39.5(9) . . . . ?
C64B C52B C63B F32B 159.5(8) . . . . ?
C62B C52B C63B F32B -84.8(9) . . . . ?
O4 C52B C64B F36B -75.0(8) . . . . ?
C63B C52B C64B F36B 162.7(7) . . . . ?
C62B C52B C64B F36B 47.3(10) . . . . ?
O4 C52B C64B F34B 164.1(5) . . . . ?
C63B C52B C64B F34B 41.8(9) . . . . ?
C62B C52B C64B F34B -73.6(8) . . . . ?
O4 C52B C64B F35B 45.7(7) . . . . ?
C63B C52B C64B F35B -76.6(9) . . . . ?
C62B C52B C64B F35B 168.0(6) . . . . ?
