#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001003.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_7001003
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, 2(C7 H8)'
_chemical_formula_sum            'C78 H58 Al F36 N4 O4 P2 Tl'
_chemical_formula_weight         2092.58
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.045(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6229(1)
_cell_length_b                   23.3032(2)
_cell_length_c                   36.1442(2)
_cell_measurement_reflns_used    28634
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      66.4820
_cell_measurement_theta_min      3.0919
_cell_volume                     8103.79(12)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material
;
PLATON (Spek, 2003) and SHELXH-97 (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
1 omega -44.00 12.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 71.0000 192.0000 0.0000 0.0000 56

2 omega -13.00 43.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 11.6137 -77.0000 90.0000 0.0000 0.0000 56

3 omega -86.00 -33.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 -45.0000 210.0000 0.0000 0.0000 53

4 omega 11.00 61.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 45.0000 120.0000 0.0000 0.0000 50

5 omega -166.00 -58.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -71.0000 242.0000 0.0000 0.0000 108

6 omega -115.00 -25.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 109.0000 0.0000 0.0000 0.0000 90

7 omega -114.00 -64.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -71.0000 347.0000 0.0000 0.0000 50

8 omega -167.00 -128.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -109.0000 179.0000 0.0000 0.0000 39

9 omega 115.00 171.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 77.0000 210.0000 0.0000 0.0000 56

10 omega 115.00 164.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 45.0000 0.0000 0.0000 0.0000 49

11 omega 92.00 172.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 109.0000 275.0000 0.0000 0.0000 80

12 omega 15.00 82.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -109.0000 359.0000 0.0000 0.0000 67

13 omega 79.00 119.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -45.0000 90.0000 0.0000 0.0000 40

14 omega 77.00 126.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -77.0000 150.0000 0.0000 0.0000 49

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            33548
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        62.38
_diffrn_reflns_theta_max         62.38
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.541
_exptl_absorpt_correction_T_max  0.355
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.187
_refine_diff_density_max         3.228
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1566
_refine_ls_number_reflns         12511
_refine_ls_number_restraints     885
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0516
_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)+(0.0581P)²+58.4966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                11802
_reflns_number_total             12511
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b822721g.txt
_cod_data_source_block           sw139
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001003
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+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 -0.07175(2) 0.151738(9) 0.378326(6) 0.02277(9) Uani 1 1 d . . .
P1 P -0.06806(15) 0.01441(6) 0.38422(4) 0.0207(3) Uani 1 1 d . . .
P2 P 0.21045(14) 0.21474(6) 0.39719(4) 0.0197(3) Uani 1 1 d . . .
N1 N 0.0740(6) 0.0893(2) 0.32545(14) 0.0297(12) Uani 1 1 d . . .
N2 N -0.2128(5) -0.0134(2) 0.45433(14) 0.0274(11) Uani 1 1 d . . .
N3 N 0.0346(5) 0.1505(2) 0.45192(14) 0.0246(11) Uani 1 1 d . . .
N4 N 0.3125(5) 0.2527(2) 0.32528(15) 0.0318(12) Uani 1 1 d . . .
C1 C -0.2253(6) -0.0269(2) 0.38939(17) 0.0223(12) Uani 1 1 d . . .
C2 C -0.2945(6) -0.0305(2) 0.35632(18) 0.0268(13) Uani 1 1 d . . .
C3 C -0.4412(7) -0.0523(3) 0.3505(2) 0.0330(15) Uani 1 1 d . . .
H3A H -0.4957 -0.0442 0.3729 0.040 Uiso 1 1 calc R . .
H3B H -0.4391 -0.0944 0.3469 0.040 Uiso 1 1 calc R . .
C4 C -0.5129(8) -0.0243(4) 0.3170(2) 0.050(2) Uani 1 1 d . . .
H4A H -0.6052 -0.0421 0.3127 0.060 Uiso 1 1 calc R . .
H4B H -0.5267 0.0171 0.3218 0.060 Uiso 1 1 calc R . .
C5 C -0.4254(8) -0.0320(4) 0.2831(2) 0.053(2) Uani 1 1 d . . .
H5A H -0.4765 -0.0169 0.2612 0.064 Uiso 1 1 calc R . .
H5B H -0.4086 -0.0734 0.2791 0.064 Uiso 1 1 calc R . .
C6 C -0.2862(9) -0.0010(3) 0.2872(2) 0.0487(19) Uani 1 1 d . . .
H6A H -0.2223 -0.0161 0.2683 0.058 Uiso 1 1 calc R . .
H6B H -0.3008 0.0403 0.2820 0.058 Uiso 1 1 calc R . .
C7 C -0.2177(7) -0.0072(3) 0.32505(17) 0.0289(14) Uani 1 1 d . . .
C8 C -0.0900(6) 0.0139(2) 0.33464(16) 0.0253(13) Uani 1 1 d . . .
C9 C 0.0145(6) 0.0416(2) 0.31146(16) 0.0259(13) Uani 1 1 d . . .
C10 C 0.0544(8) 0.0187(3) 0.27767(18) 0.0360(15) Uani 1 1 d . . .
H10 H 0.0125 -0.0156 0.2685 0.043 Uiso 1 1 calc R . .
C11 C 0.1551(8) 0.0462(3) 0.25759(19) 0.0423(17) Uani 1 1 d . . .
H11 H 0.1833 0.0314 0.2344 0.051 Uiso 1 1 calc R . .
C12 C 0.2145(8) 0.0959(3) 0.2720(2) 0.0400(16) Uani 1 1 d . . .
H12 H 0.2839 0.1157 0.2587 0.048 Uiso 1 1 calc R . .
C13 C 0.1720(7) 0.1159(3) 0.30545(19) 0.0344(15) Uani 1 1 d . . .
H13 H 0.2132 0.1500 0.3150 0.041 Uiso 1 1 calc R . .
C14 C -0.2650(6) -0.0453(2) 0.42634(17) 0.0232(12) Uani 1 1 d . . .
C15 C -0.3458(6) -0.0936(3) 0.43284(19) 0.0284(13) Uani 1 1 d . . .
H15 H -0.3779 -0.1167 0.4128 0.034 Uiso 1 1 calc R . .
C16 C -0.3791(6) -0.1078(3) 0.4688(2) 0.0340(15) Uani 1 1 d . . .
H16 H -0.4354 -0.1404 0.4736 0.041 Uiso 1 1 calc R . .
C17 C -0.3297(7) -0.0744(3) 0.49754(19) 0.0351(15) Uani 1 1 d . . .
H17 H -0.3525 -0.0826 0.5224 0.042 Uiso 1 1 calc R . .
C18 C -0.2453(7) -0.0281(3) 0.48881(19) 0.0335(15) Uani 1 1 d . . .
H18 H -0.2086 -0.0055 0.5086 0.040 Uiso 1 1 calc R . .
C19 C 0.0738(6) -0.0354(2) 0.39432(16) 0.0221(12) Uani 1 1 d . . .
C20 C 0.0683(6) -0.0924(3) 0.38260(17) 0.0274(13) Uani 1 1 d . . .
H20 H -0.0091 -0.1058 0.3684 0.033 Uiso 1 1 calc R . .
C21 C 0.1762(7) -0.1294(3) 0.3918(2) 0.0360(16) Uani 1 1 d . . .
H21 H 0.1724 -0.1683 0.3838 0.043 Uiso 1 1 calc R . .
C22 C 0.2891(7) -0.1103(3) 0.4123(2) 0.0395(17) Uani 1 1 d . . .
H22 H 0.3622 -0.1360 0.4187 0.047 Uiso 1 1 calc R . .
C23 C 0.2960(6) -0.0534(3) 0.4237(2) 0.0353(15) Uani 1 1 d . . .
H23 H 0.3740 -0.0402 0.4378 0.042 Uiso 1 1 calc R . .
C24 C 0.1887(6) -0.0160(3) 0.41458(17) 0.0263(13) Uani 1 1 d . . .
H24 H 0.1937 0.0230 0.4222 0.032 Uiso 1 1 calc R . .
C25 C 0.2669(6) 0.2865(2) 0.38554(17) 0.0229(12) Uani 1 1 d . . .
C26 C 0.2213(6) 0.3246(2) 0.41146(17) 0.0253(13) Uani 1 1 d . . .
C27 C 0.2263(8) 0.3893(3) 0.4076(2) 0.0428(18) Uani 1 1 d . . .
H27A H 0.1702 0.4008 0.3856 0.051 Uiso 1 1 calc R . .
H27B H 0.3235 0.4012 0.4034 0.051 Uiso 1 1 calc R . .
C28 C 0.1726(11) 0.4208(3) 0.4413(3) 0.066(3) Uani 1 1 d . . .
H28A H 0.2507 0.4255 0.4592 0.079 Uiso 1 1 calc R . .
H28B H 0.1429 0.4597 0.4334 0.079 Uiso 1 1 calc R . .
C29 C 0.0603(11) 0.3945(3) 0.4599(3) 0.060(2) Uani 1 1 d . . .
H29A H -0.0218 0.3934 0.4430 0.072 Uiso 1 1 calc R . .
H29B H 0.0360 0.4185 0.4815 0.072 Uiso 1 1 calc R . .
C30 C 0.0920(7) 0.3340(3) 0.47323(18) 0.0302(14) Uani 1 1 d . . .
H30A H 0.1572 0.3357 0.4947 0.036 Uiso 1 1 calc R . .
H30B H 0.0051 0.3157 0.4815 0.036 Uiso 1 1 calc R . .
C31 C 0.1551(6) 0.2978(2) 0.44318(17) 0.0234(12) Uani 1 1 d . . .
C32 C 0.1497(6) 0.2395(2) 0.44126(15) 0.0211(12) Uani 1 1 d . . .
C33 C 0.0891(6) 0.1986(2) 0.46740(16) 0.0213(12) Uani 1 1 d . . .
C34 C 0.0910(6) 0.2072(3) 0.50541(17) 0.0264(13) Uani 1 1 d . . .
H34 H 0.1333 0.2406 0.5157 0.032 Uiso 1 1 calc R . .
C35 C 0.0309(7) 0.1669(3) 0.52814(18) 0.0336(15) Uani 1 1 d . . .
H35 H 0.0303 0.1726 0.5542 0.040 Uiso 1 1 calc R . .
C36 C -0.0284(6) 0.1182(3) 0.51252(18) 0.0321(14) Uani 1 1 d . . .
H36 H -0.0714 0.0900 0.5275 0.039 Uiso 1 1 calc R . .
C37 C -0.0232(6) 0.1117(3) 0.47457(17) 0.0272(13) Uani 1 1 d . . .
H37 H -0.0624 0.0780 0.4639 0.033 Uiso 1 1 calc R . .
C38 C 0.3306(6) 0.2957(3) 0.34972(18) 0.0268(13) Uani 1 1 d . . .
C39 C 0.4108(8) 0.3439(3) 0.3409(2) 0.0423(18) Uani 1 1 d . . .
H39 H 0.4261 0.3733 0.3587 0.051 Uiso 1 1 calc R . .
C40 C 0.4673(9) 0.3483(3) 0.3063(3) 0.056(2) Uani 1 1 d . . .
H40 H 0.5210 0.3809 0.2999 0.067 Uiso 1 1 calc R . .
C41 C 0.4452(9) 0.3051(4) 0.2811(2) 0.055(2) Uani 1 1 d . . .
H41 H 0.4818 0.3074 0.2569 0.066 Uiso 1 1 calc R . .
C42 C 0.3692(8) 0.2586(4) 0.2918(2) 0.0442(18) Uani 1 1 d . . .
H42 H 0.3555 0.2285 0.2744 0.053 Uiso 1 1 calc R . .
C43 C 0.3688(6) 0.1743(2) 0.40921(16) 0.0219(12) Uani 1 1 d . . .
C44 C 0.4658(6) 0.1951(3) 0.43441(19) 0.0310(14) Uani 1 1 d . . .
H44 H 0.4517 0.2314 0.4457 0.037 Uiso 1 1 calc R . .
C45 C 0.5836(7) 0.1635(3) 0.4435(2) 0.0356(15) Uani 1 1 d . . .
H45 H 0.6499 0.1785 0.4607 0.043 Uiso 1 1 calc R . .
C46 C 0.6052(7) 0.1103(3) 0.42758(19) 0.0333(15) Uani 1 1 d . . .
H46 H 0.6857 0.0885 0.4338 0.040 Uiso 1 1 calc R . .
C47 C 0.5078(7) 0.0895(3) 0.4026(2) 0.0370(16) Uani 1 1 d . . .
H47 H 0.5218 0.0530 0.3916 0.044 Uiso 1 1 calc R . .
C48 C 0.3900(7) 0.1208(3) 0.39313(18) 0.0295(14) Uani 1 1 d . . .
H48 H 0.3241 0.1058 0.3758 0.035 Uiso 1 1 calc R . .
C49 C -0.2687(11) 0.3034(4) 0.4004(3) 0.074(3) Uani 1 1 d U . .
H49A H -0.2219 0.3407 0.4022 0.110 Uiso 1 1 calc R . .
H49B H -0.2381 0.2790 0.4211 0.110 Uiso 1 1 calc R . .
H49C H -0.3695 0.3091 0.4015 0.110 Uiso 1 1 calc R . .
C50 C -0.2332(8) 0.2752(3) 0.3646(3) 0.0527(19) Uani 1 1 d U . .
C51 C -0.1074(9) 0.2851(4) 0.3488(3) 0.069(2) Uani 1 1 d U . .
H51 H -0.0439 0.3110 0.3603 0.083 Uiso 1 1 calc R . .
C52 C -0.0722(10) 0.2589(5) 0.3173(3) 0.081(3) Uani 1 1 d U . .
H52 H 0.0158 0.2672 0.3071 0.097 Uiso 1 1 calc R . .
C53 C -0.1594(11) 0.2199(6) 0.2989(3) 0.081(3) Uani 1 1 d U . .
H53 H -0.1321 0.2015 0.2767 0.098 Uiso 1 1 calc R . .
C54 C -0.2877(9) 0.2093(4) 0.3144(3) 0.064(2) Uani 1 1 d U . .
H54 H -0.3512 0.1835 0.3027 0.077 Uiso 1 1 calc R . .
C55 C -0.3235(7) 0.2367(3) 0.3475(2) 0.0482(18) Uani 1 1 d U . .
H55 H -0.4107 0.2288 0.3583 0.058 Uiso 1 1 calc R . .
C56 C -0.2639(13) 0.3443(6) 0.2174(4) 0.060(4) Uani 0.666(18) 1 d PU A 1
H56A H -0.2529 0.3551 0.1914 0.090 Uiso 0.666(18) 1 calc PR A 1
H56B H -0.3440 0.3645 0.2275 0.090 Uiso 0.666(18) 1 calc PR A 1
H56C H -0.2788 0.3028 0.2191 0.090 Uiso 0.666(18) 1 calc PR A 1
C57 C -0.131(4) 0.361(3) 0.2397(13) 0.039(5) Uani 0.666(18) 1 d PU A 1
C58 C -0.1423(18) 0.3920(7) 0.2716(6) 0.043(4) Uani 0.666(18) 1 d PU A 1
H58 H -0.2309 0.4047 0.2795 0.052 Uiso 0.666(18) 1 calc PR A 1
C59 C -0.025(2) 0.4050(14) 0.2923(11) 0.045(6) Uani 0.666(18) 1 d PU A 1
H59 H -0.0332 0.4235 0.3156 0.054 Uiso 0.666(18) 1 calc PR A 1
C60 C 0.103(4) 0.3916(13) 0.2795(9) 0.041(6) Uani 0.666(18) 1 d P A 1
H60 H 0.1849 0.4019 0.2931 0.049 Uiso 0.666(18) 1 calc PR A 1
C61 C 0.1116(19) 0.3616(7) 0.2452(5) 0.047(4) Uani 0.666(18) 1 d PU A 1
H61 H 0.2005 0.3522 0.2359 0.056 Uiso 0.666(18) 1 calc PR A 1
C62 C -0.004(2) 0.3460(8) 0.2254(6) 0.046(4) Uani 0.666(18) 1 d PU A 1
H62 H 0.0023 0.3258 0.2026 0.055 Uiso 0.666(18) 1 calc PR A 1
C56B C -0.144(4) 0.3185(12) 0.2024(8) 0.071(10) Uani 0.334(18) 1 d P A 2
H56D H -0.0728 0.3189 0.1834 0.107 Uiso 0.334(18) 1 calc PR A 2
H56E H -0.2314 0.3335 0.1920 0.107 Uiso 0.334(18) 1 calc PR A 2
H56F H -0.1580 0.2791 0.2110 0.107 Uiso 0.334(18) 1 calc PR A 2
C57B C -0.099(4) 0.354(5) 0.233(2) 0.05(2) Uani 0.334(18) 1 d PD A 2
C58B C -0.192(4) 0.3808(15) 0.2568(10) 0.040(8) Uani 0.334(18) 1 d PD A 2
H58B H -0.2882 0.3772 0.2515 0.048 Uiso 0.334(18) 1 calc PR A 2
C59B C -0.151(2) 0.4123(13) 0.2877(8) 0.037(6) Uani 0.334(18) 1 d PD A 2
H59B H -0.2195 0.4295 0.3027 0.045 Uiso 0.334(18) 1 calc PR A 2
C60B C -0.011(4) 0.419(3) 0.297(2) 0.042(13) Uani 0.334(18) 1 d PD A 2
H60B H 0.0201 0.4437 0.3163 0.051 Uiso 0.334(18) 1 calc PR A 2
C61B C 0.079(8) 0.387(3) 0.2755(17) 0.06(3) Uani 0.334(18) 1 d PD A 2
H61B H 0.1747 0.3875 0.2825 0.077 Uiso 0.334(18) 1 calc PR A 2
C62B C 0.039(4) 0.3551(13) 0.2447(11) 0.046(9) Uani 0.334(18) 1 d PD A 2
H62B H 0.1068 0.3340 0.2316 0.056 Uiso 0.334(18) 1 calc PR A 2
Al1 Al 0.48153(17) 0.37094(7) 0.61410(5) 0.0257(4) Uani 1 1 d . B .
O1 O 0.5948(5) 0.3871(2) 0.65006(15) 0.0454(13) Uani 1 1 d D . .
O2 O 0.3673(5) 0.4275(2) 0.61067(16) 0.0458(13) Uani 1 1 d D . .
O3 O 0.3921(5) 0.30959(18) 0.62438(14) 0.0383(11) Uani 1 1 d D . .
O4 O 0.5701(7) 0.3614(3) 0.57459(19) 0.0760(18) Uani 1 1 d DU . .
C63 C 0.7024(14) 0.3801(5) 0.6746(4) 0.034(3) Uani 0.512(5) 1 d PDU B 1
C67 C 0.6609(15) 0.3690(5) 0.7155(4) 0.034(3) Uani 0.512(5) 1 d PDU B 1
C68 C 0.7936(13) 0.4342(5) 0.6744(3) 0.048(4) Uani 0.512(5) 1 d PDU B 1
C69 C 0.7907(12) 0.3284(5) 0.6627(4) 0.048(4) Uani 0.512(5) 1 d PD B 1
F1 F 0.5598(14) 0.4062(4) 0.7252(3) 0.077(4) Uani 0.512(5) 1 d PDU B 1
F2 F 0.7689(12) 0.3755(4) 0.7406(3) 0.068(3) Uani 0.512(5) 1 d PDU B 1
F3 F 0.6077(10) 0.3161(3) 0.7187(3) 0.0593(16) Uani 0.512(5) 1 d PDU B 1
F4 F 0.7379(12) 0.4768(4) 0.6936(3) 0.069(3) Uani 0.512(5) 1 d PDU B 1
F6 F 0.9257(12) 0.4242(5) 0.6884(4) 0.086(4) Uani 0.512(5) 1 d PDU B 1
F7 F 0.8788(9) 0.3078(5) 0.6889(3) 0.063(3) Uani 0.512(5) 1 d PDU B 1
F5 F 0.8140(15) 0.4548(7) 0.6399(3) 0.048(4) Uani 0.512(5) 1 d PD B 1
F8 F 0.8648(8) 0.3404(4) 0.6330(2) 0.059(3) Uani 0.512(5) 1 d PDU B 1
F9 F 0.7079(8) 0.2842(3) 0.6535(2) 0.048(2) Uani 0.512(5) 1 d PDU B 1
C63B C 0.6744(14) 0.4221(6) 0.6657(4) 0.042(4) Uani 0.488(5) 1 d PDU B 2
C67B C 0.5906(15) 0.4748(6) 0.6789(4) 0.058(5) Uani 0.488(5) 1 d PDU B 2
C68B C 0.7870(19) 0.4452(8) 0.6403(5) 0.051(10) Uani 0.488(5) 1 d PDU B 2
C69B C 0.7438(15) 0.3930(6) 0.6987(4) 0.066(5) Uani 0.488(5) 1 d PDU B 2
F1B F 0.6591(10) 0.5047(3) 0.7049(2) 0.0456(16) Uani 0.488(5) 1 d PDU B 2
F2B F 0.4635(11) 0.4580(5) 0.6930(3) 0.072(2) Uani 0.488(5) 1 d PDU B 2
F3B F 0.5453(9) 0.5138(3) 0.6508(2) 0.0456(16) Uani 0.488(5) 1 d PDU B 2
F4B F 0.8489(12) 0.4941(6) 0.6522(3) 0.083(4) Uani 0.488(5) 1 d PDU B 2
F5B F 0.7312(11) 0.4598(5) 0.6062(3) 0.075(3) Uani 0.488(5) 1 d PDU B 2
F6B F 0.8861(11) 0.4062(6) 0.6337(4) 0.097(5) Uani 0.488(5) 1 d PDU B 2
F7B F 0.8559(10) 0.4260(5) 0.7114(3) 0.071(3) Uani 0.488(5) 1 d PDU B 2
F8B F 0.7978(12) 0.3405(4) 0.6882(4) 0.071(3) Uani 0.488(5) 1 d PDU B 2
F9B F 0.6562(13) 0.3855(5) 0.7282(3) 0.055(3) Uani 0.488(5) 1 d PDU B 2
C64 C 0.2732(15) 0.4631(6) 0.5929(4) 0.0303(13) Uani 0.463(6) 1 d PDU B 1
C70 C 0.1564(12) 0.4245(5) 0.5753(3) 0.037(2) Uani 0.463(6) 1 d PDU B 1
C71 C 0.3295(12) 0.4985(5) 0.5594(3) 0.037(2) Uani 0.463(6) 1 d PDU B 1
C72 C 0.1984(12) 0.5014(5) 0.6190(3) 0.037(2) Uani 0.463(6) 1 d PDU B 1
F10 F 0.0753(10) 0.4510(5) 0.5505(3) 0.071(3) Uani 0.463(6) 1 d PDU B 1
F11 F 0.0736(11) 0.4047(5) 0.6027(3) 0.072(2) Uani 0.463(6) 1 d PDU B 1
F12 F 0.2122(10) 0.3780(4) 0.5597(3) 0.055(3) Uani 0.463(6) 1 d PDU B 1
F13 F 0.2606(16) 0.5450(5) 0.5502(4) 0.093(5) Uani 0.463(6) 1 d PDU B 1
F14 F 0.3583(10) 0.4645(5) 0.5306(3) 0.054(3) Uani 0.463(6) 1 d PDU B 1
F15 F 0.4644(11) 0.5171(5) 0.5715(3) 0.062(3) Uani 0.463(6) 1 d PDU B 1
F16 F 0.1661(16) 0.4801(8) 0.6521(5) 0.0593(16) Uani 0.463(6) 1 d PDU B 1
F17 F 0.0898(12) 0.5286(4) 0.6076(3) 0.0593(16) Uani 0.463(6) 1 d PDU B 1
F18 F 0.2865(12) 0.5498(4) 0.6298(3) 0.0593(16) Uani 0.463(6) 1 d PDU B 1
C64B C 0.3325(15) 0.4760(6) 0.6024(5) 0.071(6) Uani 0.537(6) 1 d PDU B 2
C70B C 0.2103(17) 0.4732(7) 0.5714(5) 0.090(3) Uani 0.537(6) 1 d PDU B 2
C71B C 0.4249(18) 0.5126(7) 0.5812(5) 0.090(3) Uani 0.537(6) 1 d PDU B 2
C72B C 0.2710(17) 0.5065(7) 0.6311(4) 0.090(3) Uani 0.537(6) 1 d PDU B 2
F10B F 0.222(2) 0.4381(9) 0.5399(5) 0.185(8) Uani 0.537(6) 1 d PDU B 2
F11B F 0.1017(10) 0.4539(5) 0.5897(4) 0.087(4) Uani 0.537(6) 1 d PDU B 2
F12B F 0.183(2) 0.5276(7) 0.5565(6) 0.161(8) Uani 0.537(6) 1 d PDU B 2
F13B F 0.5538(12) 0.4957(5) 0.5851(5) 0.116(5) Uani 0.537(6) 1 d PDU B 2
F14B F 0.4128(10) 0.5676(3) 0.5828(3) 0.062(3) Uani 0.537(6) 1 d PDU B 2
F15B F 0.397(3) 0.4980(7) 0.5447(5) 0.192(8) Uani 0.537(6) 1 d PDU B 2
F16B F 0.191(2) 0.4701(7) 0.6525(5) 0.124(8) Uani 0.537(6) 1 d PDU B 2
F17B F 0.1740(19) 0.5477(7) 0.6180(6) 0.175(9) Uani 0.537(6) 1 d PDU B 2
F18B F 0.3721(16) 0.5316(9) 0.6533(4) 0.163(7) Uani 0.537(6) 1 d PDU B 2
C65 C 0.2904(13) 0.2787(5) 0.6409(4) 0.0405(17) Uani 0.629(7) 1 d PDU B 1
C73 C 0.2252(14) 0.3139(6) 0.6728(4) 0.064(4) Uani 0.629(7) 1 d PDU B 1
C74 C 0.3515(13) 0.2224(4) 0.6558(3) 0.057(4) Uani 0.629(7) 1 d PDU B 1
C75 C 0.1784(11) 0.2671(4) 0.6097(3) 0.0405(17) Uani 0.629(7) 1 d PDU B 1
F19 F 0.1338(10) 0.3510(4) 0.6588(3) 0.073(3) Uani 0.629(7) 1 d PDU B 1
F20 F 0.3242(12) 0.3450(5) 0.6914(3) 0.082(3) Uani 0.629(7) 1 d PDU B 1
F21 F 0.1614(16) 0.2811(6) 0.6959(4) 0.129(7) Uani 0.629(7) 1 d PDU B 1
F22 F 0.2516(12) 0.1829(4) 0.6612(4) 0.084(4) Uani 0.629(7) 1 d PDU B 1
F23 F 0.4161(14) 0.2323(6) 0.6888(3) 0.109(5) Uani 0.629(7) 1 d PDU B 1
F24 F 0.4494(14) 0.2003(5) 0.6339(4) 0.056(3) Uani 0.629(7) 1 d PDU B 1
F25 F 0.0794(16) 0.2522(7) 0.6312(4) 0.135(6) Uani 0.629(7) 1 d PDU B 1
F26 F 0.2360(11) 0.2237(4) 0.5906(3) 0.062(3) Uani 0.629(7) 1 d PDU B 1
F27 F 0.1568(11) 0.3114(4) 0.5893(3) 0.100(4) Uani 0.629(7) 1 d PDU B 1
C65B C 0.3392(19) 0.2757(9) 0.6468(6) 0.0405(17) Uani 0.371(7) 1 d PDU B 2
C73B C 0.2837(17) 0.3047(7) 0.6813(5) 0.0405(17) Uani 0.371(7) 1 d PDU B 2
C74B C 0.4604(16) 0.2342(6) 0.6583(4) 0.0405(17) Uani 0.371(7) 1 d PDU B 2
C75B C 0.2211(19) 0.2406(8) 0.6277(6) 0.090(3) Uani 0.371(7) 1 d PDU B 2
F19B F 0.2109(17) 0.3516(5) 0.6717(4) 0.051(4) Uani 0.371(7) 1 d PDU B 2
F20B F 0.3951(15) 0.3220(6) 0.7031(4) 0.058(4) Uani 0.371(7) 1 d PDU B 2
F21B F 0.2055(18) 0.2716(8) 0.7028(5) 0.053(5) Uani 0.371(7) 1 d PDU B 2
F22B F 0.5827(12) 0.2625(5) 0.6653(4) 0.061(4) Uani 0.371(7) 1 d PDU B 2
F23B F 0.499(3) 0.1962(11) 0.6323(7) 0.086(9) Uani 0.371(7) 1 d PDU B 2
F24B F 0.4384(17) 0.2032(6) 0.6884(4) 0.059(4) Uani 0.371(7) 1 d PDU B 2
F25B F 0.200(2) 0.1900(8) 0.6461(5) 0.083(7) Uani 0.371(7) 1 d PDU B 2
F26B F 0.270(3) 0.2174(14) 0.5947(7) 0.135(6) Uani 0.371(7) 1 d PDU B 2
F27B F 0.081(2) 0.2481(10) 0.6137(7) 0.097(7) Uani 0.371(7) 1 d PDU B 2
C66 C 0.618(2) 0.3362(9) 0.5457(7) 0.0303(13) Uani 0.537(7) 1 d PDU B 1
C76 C 0.4971(14) 0.3503(6) 0.5194(4) 0.079(6) Uani 0.537(7) 1 d PDU B 1
C77 C 0.6428(16) 0.2721(6) 0.5476(4) 0.078(6) Uani 0.537(7) 1 d PDU B 1
C78 C 0.7495(14) 0.3670(6) 0.5326(4) 0.060(4) Uani 0.537(7) 1 d PDU B 1
F28 F 0.5032(12) 0.4065(5) 0.5090(3) 0.082(4) Uani 0.537(7) 1 d PDU B 1
F29 F 0.3740(11) 0.3455(7) 0.5372(4) 0.106(5) Uani 0.537(7) 1 d PDU B 1
F30 F 0.4943(15) 0.3194(5) 0.4891(3) 0.110(5) Uani 0.537(7) 1 d PDU B 1
F31 F 0.7093(16) 0.2519(5) 0.5175(3) 0.111(6) Uani 0.537(7) 1 d PD B 1
F32 F 0.515(2) 0.2462(9) 0.5463(5) 0.198(15) Uani 0.537(7) 1 d PD B 1
F33 F 0.7079(16) 0.2547(4) 0.5772(3) 0.109(5) Uani 0.537(7) 1 d PDU B 1
F34 F 0.7585(17) 0.3613(8) 0.4951(4) 0.086(5) Uani 0.537(7) 1 d PDU B 1
F35 F 0.8595(18) 0.3404(7) 0.5487(4) 0.085(5) Uani 0.537(7) 1 d PDU B 1
F36 F 0.7487(13) 0.4210(4) 0.5416(4) 0.098(4) Uani 0.537(7) 1 d PDU B 1
C66B C 0.617(2) 0.3339(10) 0.5453(8) 0.0303(13) Uani 0.463(7) 1 d PDU B 2
C76B C 0.6352(15) 0.3681(7) 0.5094(4) 0.068(6) Uani 0.463(7) 1 d PDU B 2
C77B C 0.5336(15) 0.2801(6) 0.5360(4) 0.058(5) Uani 0.463(7) 1 d PDU B 2
C78B C 0.7610(15) 0.3153(6) 0.5598(4) 0.059(5) Uani 0.463(7) 1 d PDU B 2
F28B F 0.728(2) 0.3426(9) 0.4875(6) 0.107(9) Uani 0.463(7) 1 d PDU B 2
F29B F 0.6752(14) 0.4215(5) 0.5169(4) 0.076(4) Uani 0.463(7) 1 d PDU B 2
F30B F 0.5125(12) 0.3710(7) 0.4897(3) 0.084(5) Uani 0.463(7) 1 d PDU B 2
F31B F 0.5746(14) 0.2529(6) 0.5049(3) 0.083(4) Uani 0.463(7) 1 d PDU B 2
F32B F 0.3991(9) 0.2925(5) 0.5304(3) 0.060(3) Uani 0.463(7) 1 d PDU B 2
F33B F 0.5395(15) 0.2401(5) 0.5626(3) 0.055(3) Uani 0.463(7) 1 d PDU B 2
F34B F 0.8155(12) 0.2716(5) 0.5419(3) 0.075(4) Uani 0.463(7) 1 d PDU B 2
F35B F 0.7532(11) 0.2992(5) 0.5956(3) 0.063(3) Uani 0.463(7) 1 d PDU B 2
F36B F 0.8519(19) 0.3598(6) 0.5595(5) 0.077(6) Uani 0.463(7) 1 d PDU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tl Tl -4.1627 8.0900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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 0.0181 0.0091 '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
N1 Tl1 N3 117.34(15) . . ?
N1 Tl1 P2 87.09(11) . . ?
N3 Tl1 P2 60.41(10) . . ?
N1 Tl1 P1 61.43(11) . . ?
N3 Tl1 P1 85.67(10) . . ?
P2 Tl1 P1 116.24(4) . . ?
C8 P1 C1 90.9(3) . . ?
C8 P1 C19 105.6(3) . . ?
C1 P1 C19 105.4(3) . . ?
C8 P1 Tl1 86.52(19) . . ?
C1 P1 Tl1 122.01(18) . . ?
C19 P1 Tl1 130.97(19) . . ?
C32 P2 C25 90.8(3) . . ?
C32 P2 C43 103.6(3) . . ?
C25 P2 C43 106.1(3) . . ?
C32 P2 Tl1 92.74(19) . . ?
C25 P2 Tl1 129.90(19) . . ?
C43 P2 Tl1 121.34(19) . . ?
C9 N1 C13 118.3(6) . . ?
C9 N1 Tl1 118.1(4) . . ?
C13 N1 Tl1 119.4(4) . . ?
C18 N2 C14 118.0(5) . . ?
C37 N3 C33 117.8(5) . . ?
C37 N3 Tl1 115.5(4) . . ?
C33 N3 Tl1 120.7(4) . . ?
C42 N4 C38 117.7(6) . . ?
C2 C1 C14 130.7(5) . . ?
C2 C1 P1 109.9(4) . . ?
C14 C1 P1 119.0(4) . . ?
C1 C2 C7 114.1(5) . . ?
C1 C2 C3 125.8(6) . . ?
C7 C2 C3 120.0(6) . . ?
C2 C3 C4 112.0(6) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 110.0(6) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 111.6(7) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 114.0(6) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C2 113.7(5) . . ?
C8 C7 C6 124.8(6) . . ?
C2 C7 C6 121.0(6) . . ?
C7 C8 C9 129.5(6) . . ?
C7 C8 P1 110.1(5) . . ?
C9 C8 P1 119.7(4) . . ?
N1 C9 C10 121.7(6) . . ?
N1 C9 C8 116.1(5) . . ?
C10 C9 C8 122.2(6) . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C12 122.7(6) . . ?
N1 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N2 C14 C15 121.5(6) . . ?
N2 C14 C1 115.1(5) . . ?
C15 C14 C1 123.3(6) . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
N2 C18 C17 124.0(6) . . ?
N2 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
C24 C19 C20 119.7(5) . . ?
C24 C19 P1 118.9(4) . . ?
C20 C19 P1 121.4(5) . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 120.2(6) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C26 C25 C38 131.0(5) . . ?
C26 C25 P2 109.8(4) . . ?
C38 C25 P2 118.4(4) . . ?
C25 C26 C31 114.1(5) . . ?
C25 C26 C27 124.9(6) . . ?
C31 C26 C27 120.8(5) . . ?
C26 C27 C28 113.3(6) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 116.4(7) . . ?
C29 C28 H28A 108.2 . . ?
C27 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
C27 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C28 C29 C30 113.5(7) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 111.9(6) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C26 113.8(5) . . ?
C32 C31 C30 125.3(5) . . ?
C26 C31 C30 120.8(5) . . ?
C31 C32 C33 129.0(5) . . ?
C31 C32 P2 110.6(4) . . ?
C33 C32 P2 120.0(4) . . ?
N3 C33 C34 121.8(5) . . ?
N3 C33 C32 115.2(5) . . ?
C34 C33 C32 122.9(5) . . ?
C35 C34 C33 119.5(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.2(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 118.1(6) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
N3 C37 C36 123.5(6) . . ?
N3 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
N4 C38 C39 120.9(6) . . ?
N4 C38 C25 114.9(5) . . ?
C39 C38 C25 124.2(6) . . ?
C40 C39 C38 119.6(7) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 119.3(7) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C40 118.1(7) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
N4 C42 C41 124.4(8) . . ?
N4 C42 H42 117.8 . . ?
C41 C42 H42 117.8 . . ?
C44 C43 C48 119.1(6) . . ?
C44 C43 P2 121.7(4) . . ?
C48 C43 P2 119.2(5) . . ?
C43 C44 C45 120.8(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 118.9(6) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 121.3(6) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C43 119.6(6) . . ?
C47 C48 H48 120.2 . . ?
C43 C48 H48 120.2 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 118.3(10) . . ?
C51 C50 C49 120.3(9) . . ?
C55 C50 C49 121.3(8) . . ?
C52 C51 C50 121.2(10) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 122.8(9) . . ?
C51 C52 H52 118.6 . . ?
C53 C52 H52 118.6 . . ?
C54 C53 C52 117.0(11) . . ?
C54 C53 H53 121.5 . . ?
C52 C53 H53 121.5 . . ?
C53 C54 C55 119.8(10) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C50 C55 C54 120.9(8) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C58 C57 C62 122(3) . . ?
C58 C57 C56 120(3) . . ?
C62 C57 C56 118(3) . . ?
C57 C58 C59 120(2) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 120(3) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 118(3) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 H60 120.8 . . ?
C62 C61 C60 122(2) . . ?
C62 C61 H61 119.0 . . ?
C60 C61 H61 119.0 . . ?
C61 C62 C57 117(2) . . ?
C61 C62 H62 121.4 . . ?
C57 C62 H62 121.4 . . ?
C57B C56B H56D 109.5 . . ?
C57B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C57B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C62B C57B C58B 116(4) . . ?
C62B C57B C56B 121(5) . . ?
C58B C57B C56B 123(4) . . ?
C59B C58B C57B 124(3) . . ?
C59B C58B H58B 118.1 . . ?
C57B C58B H58B 118.1 . . ?
C58B C59B C60B 121(3) . . ?
C58B C59B H59B 119.6 . . ?
C60B C59B H59B 119.6 . . ?
C61B C60B C59B 115(5) . . ?
C61B C60B H60B 122.6 . . ?
C59B C60B H60B 122.6 . . ?
C60B C61B C62B 125(6) . . ?
C60B C61B H61B 117.7 . . ?
C62B C61B H61B 117.7 . . ?
C57B C62B C61B 120(5) . . ?
C57B C62B H62B 120.1 . . ?
C61B C62B H62B 120.1 . . ?
O4 Al1 O3 109.7(3) . . ?
O4 Al1 O2 111.8(3) . . ?
O3 Al1 O2 109.4(2) . . ?
O4 Al1 O1 110.1(3) . . ?
O3 Al1 O1 109.4(3) . . ?
O2 Al1 O1 106.3(3) . . ?
C63B O1 Al1 149.3(8) . . ?
C63 O1 Al1 158.3(6) . . ?
C64B O2 Al1 154.7(8) . . ?
C64 O2 Al1 155.3(7) . . ?
C65B O3 Al1 152.0(9) . . ?
C65 O3 Al1 154.7(6) . . ?
C66B O4 Al1 157.5(10) . . ?
C66 O4 Al1 159.4(9) . . ?
O1 C63 C68 109.1(10) . . ?
O1 C63 C69 109.2(10) . . ?
C68 C63 C69 108.8(10) . . ?
O1 C63 C67 115.7(10) . . ?
C68 C63 C67 107.3(9) . . ?
C69 C63 C67 106.7(10) . . ?
F3 C67 F1 106.7(10) . . ?
F3 C67 F2 109.2(11) . . ?
F1 C67 F2 107.4(12) . . ?
F3 C67 C63 109.8(10) . . ?
F1 C67 C63 109.7(11) . . ?
F2 C67 C63 113.8(11) . . ?
F4 C68 F5 106.4(10) . . ?
F4 C68 F6 108.2(11) . . ?
F5 C68 F6 104.4(11) . . ?
F4 C68 C63 112.0(10) . . ?
F5 C68 C63 112.9(12) . . ?
F6 C68 C63 112.5(11) . . ?
F8 C69 F9 106.6(11) . . ?
F8 C69 F7 107.6(9) . . ?
F9 C69 F7 105.3(10) . . ?
F8 C69 C63 111.6(10) . . ?
F9 C69 C63 110.0(9) . . ?
F7 C69 C63 115.2(12) . . ?
O1 C63B C69B 108.8(12) . . ?
O1 C63B C68B 113.3(13) . . ?
C69B C63B C68B 108.7(11) . . ?
O1 C63B C67B 109.8(11) . . ?
C69B C63B C67B 109.7(10) . . ?
C68B C63B C67B 106.5(11) . . ?
F1B C67B F2B 108.4(11) . . ?
F1B C67B F3B 108.0(10) . . ?
F2B C67B F3B 100.4(10) . . ?
F1B C67B C63B 112.2(12) . . ?
F2B C67B C63B 110.9(11) . . ?
F3B C67B C63B 116.1(10) . . ?
F6B C68B F4B 108.4(15) . . ?
F6B C68B F5B 105.8(14) . . ?
F4B C68B F5B 103.8(13) . . ?
F6B C68B C63B 112.5(14) . . ?
F4B C68B C63B 114.8(15) . . ?
F5B C68B C63B 110.7(14) . . ?
F8B C69B F9B 109.7(12) . . ?
F8B C69B F7B 106.6(11) . . ?
F9B C69B F7B 106.9(12) . . ?
F8B C69B C63B 110.0(12) . . ?
F9B C69B C63B 113.4(11) . . ?
F7B C69B C63B 109.9(12) . . ?
C67B F3B F18B 113.6(9) . . ?
O2 C64 C72 112.6(10) . . ?
O2 C64 C70 107.7(10) . . ?
C72 C64 C70 104.4(10) . . ?
O2 C64 C71 116.3(10) . . ?
C72 C64 C71 110.5(10) . . ?
C70 C64 C71 104.2(10) . . ?
F10 C70 F12 109.0(11) . . ?
F10 C70 F11 107.6(10) . . ?
F12 C70 F11 106.1(10) . . ?
F10 C70 C64 114.5(11) . . ?
F12 C70 C64 110.3(10) . . ?
F11 C70 C64 109.0(10) . . ?
F13 C71 F14 113.8(11) . . ?
F13 C71 F15 106.2(12) . . ?
F14 C71 F15 102.6(9) . . ?
F13 C71 C64 116.7(11) . . ?
F14 C71 C64 111.5(10) . . ?
F15 C71 C64 104.3(10) . . ?
F17 C72 F16 105.6(11) . . ?
F17 C72 F18 99.8(10) . . ?
F16 C72 F18 101.1(11) . . ?
F17 C72 C64 119.4(12) . . ?
F16 C72 C64 117.8(13) . . ?
F18 C72 C64 110.2(10) . . ?
O2 C64B C72B 114.2(16) . . ?
O2 C64B C71B 120.3(13) . . ?
C72B C64B C71B 111.3(12) . . ?
O2 C64B C70B 109.1(13) . . ?
C72B C64B C70B 102.9(11) . . ?
C71B C64B C70B 95.8(12) . . ?
F11B C70B F12B 110.8(14) . . ?
F11B C70B F10B 106.5(14) . . ?
F12B C70B F10B 103.4(14) . . ?
F11B C70B C64B 103.8(12) . . ?
F12B C70B C64B 111.1(16) . . ?
F10B C70B C64B 121.1(16) . . ?
F14B C71B F13B 112.4(13) . . ?
F14B C71B F15B 105.8(14) . . ?
F13B C71B F15B 101.2(15) . . ?
F14B C71B C64B 120.1(14) . . ?
F13B C71B C64B 110.6(14) . . ?
F15B C71B C64B 104.4(17) . . ?
F18B C72B F16B 109.2(14) . . ?
F18B C72B C64B 110.0(15) . . ?
F16B C72B C64B 110.5(15) . . ?
F18B C72B F17B 111.1(15) . . ?
F16B C72B F17B 103.4(13) . . ?
C64B C72B F17B 112.4(15) . . ?
C72B F18B F3B 122.8(16) . . ?
O3 C65 C74 109.4(9) . . ?
O3 C65 C73 110.5(9) . . ?
C74 C65 C73 110.4(9) . . ?
O3 C65 C75 105.4(9) . . ?
C74 C65 C75 111.0(9) . . ?
C73 C65 C75 110.0(9) . . ?
F21 C73 F19 108.2(11) . . ?
F21 C73 F20 109.4(12) . . ?
F19 C73 F20 107.1(11) . . ?
F21 C73 C65 111.7(13) . . ?
F19 C73 C65 109.4(10) . . ?
F20 C73 C65 110.9(10) . . ?
F24 C74 F22 109.4(9) . . ?
F24 C74 F23 105.6(11) . . ?
F22 C74 F23 107.8(11) . . ?
F24 C74 C65 113.0(11) . . ?
F22 C74 C65 111.5(11) . . ?
F23 C74 C65 109.3(10) . . ?
F27 C75 F25 116.8(12) . . ?
F27 C75 F26 111.7(10) . . ?
F25 C75 F26 115.0(10) . . ?
F27 C75 C65 112.2(9) . . ?
F25 C75 C65 96.8(12) . . ?
F26 C75 C65 102.4(9) . . ?
O3 C65B C73B 113.8(15) . . ?
O3 C65B C75B 110.5(16) . . ?
C73B C65B C75B 109.4(13) . . ?
O3 C65B C74B 104.7(14) . . ?
C73B C65B C74B 109.0(14) . . ?
C75B C65B C74B 109.2(13) . . ?
F21B C73B F19B 108.9(14) . . ?
F21B C73B F20B 106.0(13) . . ?
F19B C73B F20B 107.9(13) . . ?
F21B C73B C65B 115.4(17) . . ?
F19B C73B C65B 109.9(14) . . ?
F20B C73B C65B 108.5(13) . . ?
F24B C74B F23B 105.3(15) . . ?
F24B C74B F22B 105.2(13) . . ?
F23B C74B F22B 101.5(14) . . ?
F24B C74B C65B 115.2(16) . . ?
F23B C74B C65B 115.5(18) . . ?
F22B C74B C65B 112.7(12) . . ?
F25B C75B F27B 97.4(15) . . ?
F25B C75B F26B 97.9(17) . . ?
F27B C75B F26B 94.5(15) . . ?
F25B C75B C65B 110.5(18) . . ?
F27B C75B C65B 139.9(18) . . ?
F26B C75B C65B 109(2) . . ?
O4 C66 C77 118.1(16) . . ?
O4 C66 C76 97.0(16) . . ?
C77 C66 C76 110.9(15) . . ?
O4 C66 C78 110.3(16) . . ?
C77 C66 C78 110.4(16) . . ?
C76 C66 C78 109.3(13) . . ?
F30 C76 F29 110.2(12) . . ?
F30 C76 F28 107.3(12) . . ?
F29 C76 F28 104.5(12) . . ?
F30 C76 C66 113.9(17) . . ?
F29 C76 C66 110.5(14) . . ?
F28 C76 C66 109.9(12) . . ?
F33 C77 F31 109.0(13) . . ?
F33 C77 F32 108.0(14) . . ?
F31 C77 F32 104.9(13) . . ?
F33 C77 C66 114.7(13) . . ?
F31 C77 C66 112.4(16) . . ?
F32 C77 C66 107.2(15) . . ?
F36 C78 F35 110.0(12) . . ?
F36 C78 F34 110.1(13) . . ?
F35 C78 F34 108.8(12) . . ?
F36 C78 C66 111.5(14) . . ?
F35 C78 C66 107.1(13) . . ?
F34 C78 C66 109.2(16) . . ?
O4 C66B C78B 100.7(17) . . ?
O4 C66B C77B 112.8(18) . . ?
C78B C66B C77B 108.2(16) . . ?
O4 C66B C76B 118.0(18) . . ?
C78B C66B C76B 108.7(17) . . ?
C77B C66B C76B 107.8(18) . . ?
F29B C76B F28B 110.0(14) . . ?
F29B C76B F30B 107.7(13) . . ?
F28B C76B F30B 107.0(14) . . ?
F29B C76B C66B 110.4(14) . . ?
F28B C76B C66B 111(2) . . ?
F30B C76B C66B 110.9(13) . . ?
F33B C77B F32B 106.6(12) . . ?
F33B C77B F31B 105.2(12) . . ?
F32B C77B F31B 105.8(12) . . ?
F33B C77B C66B 113.4(13) . . ?
F32B C77B C66B 111.2(13) . . ?
F31B C77B C66B 114.0(19) . . ?
F34B C78B F35B 106.5(11) . . ?
F34B C78B F36B 109.0(13) . . ?
F35B C78B F36B 105.4(13) . . ?
F34B C78B C66B 114.5(18) . . ?
F35B C78B C66B 109.9(14) . . ?
F36B C78B C66B 111.0(14) . . ?
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 N1 2.799(5) . ?
Tl1 N3 2.833(5) . ?
Tl1 P2 3.1508(14) . ?
Tl1 P1 3.2075(14) . ?
P1 C8 1.801(6) . ?
P1 C1 1.805(6) . ?
P1 C19 1.824(6) . ?
P2 C32 1.802(6) . ?
P2 C25 1.810(6) . ?
P2 C43 1.836(6) . ?
N1 C9 1.345(8) . ?
N1 C13 1.349(8) . ?
N2 C18 1.335(8) . ?
N2 C14 1.345(8) . ?
N3 C37 1.348(8) . ?
N3 C33 1.353(8) . ?
N4 C42 1.343(8) . ?
N4 C38 1.346(9) . ?
C1 C2 1.360(9) . ?
C1 C14 1.461(8) . ?
C2 C7 1.466(9) . ?
C2 C3 1.512(9) . ?
C3 C4 1.528(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.507(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.516(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.362(9) . ?
C8 C9 1.470(9) . ?
C9 C10 1.393(9) . ?
C10 C11 1.379(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C15 C16 1.385(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(9) . ?
C19 C20 1.395(8) . ?
C20 C21 1.385(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.369(9) . ?
C25 C38 1.458(8) . ?
C26 C31 1.462(8) . ?
C26 C27 1.515(9) . ?
C27 C28 1.520(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.422(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.511(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.362(8) . ?
C32 C33 1.470(8) . ?
C33 C34 1.388(8) . ?
C34 C35 1.381(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.401(9) . ?
C39 C40 1.378(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.380(9) . ?
C43 C48 1.393(9) . ?
C44 C45 1.385(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.498(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.369(12) . ?
C50 C55 1.386(11) . ?
C51 C52 1.339(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.398(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.404(12) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.55(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.37(4) . ?
C57 C62 1.38(3) . ?
C58 C59 1.38(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.36(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.43(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.36(2) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C56B C57B 1.45(6) . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B C62B 1.39(3) . ?
C57B C58B 1.39(2) . ?
C58B C59B 1.39(2) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.39(2) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.39(3) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.39(3) . ?
C61B H61B 0.9500 . ?
C62B H62B 0.9500 . ?
Al1 O4 1.691(6) . ?
Al1 O3 1.713(4) . ?
Al1 O2 1.720(5) . ?
Al1 O1 1.723(5) . ?
O1 C63B 1.247(15) . ?
O1 C63 1.361(16) . ?
O2 C64B 1.213(16) . ?
O2 C64 1.378(16) . ?
O3 C65B 1.25(2) . ?
O3 C65 1.362(14) . ?
O4 C66B 1.32(4) . ?
O4 C66 1.29(3) . ?
C63 C68 1.535(14) . ?
C63 C69 1.541(15) . ?
C63 C67 1.560(14) . ?
C67 F3 1.341(14) . ?
C67 F1 1.353(15) . ?
C67 F2 1.374(15) . ?
C68 F4 1.331(14) . ?
C68 F5 1.353(14) . ?
C68 F6 1.379(15) . ?
C69 F8 1.328(13) . ?
C69 F9 1.341(14) . ?
C69 F7 1.348(14) . ?
C63B C69B 1.517(16) . ?
C63B C68B 1.529(17) . ?
C63B C67B 1.549(16) . ?
C67B F1B 1.334(14) . ?
C67B F2B 1.389(15) . ?
C67B F3B 1.425(14) . ?
C68B F6B 1.343(17) . ?
C68B F4B 1.352(19) . ?
C68B F5B 1.378(18) . ?
C69B F8B 1.384(15) . ?
C69B F9B 1.385(15) . ?
C69B F7B 1.397(15) . ?
F3B F18B 1.72(2) . ?
C64 C72 1.494(15) . ?
C64 C70 1.565(16) . ?
C64 C71 1.568(15) . ?
C70 F10 1.331(13) . ?
C70 F12 1.339(14) . ?
C70 F11 1.362(13) . ?
C71 F13 1.309(14) . ?
C71 F14 1.340(14) . ?
C71 F15 1.429(14) . ?
C72 F17 1.284(14) . ?
C72 F16 1.337(16) . ?
C72 F18 1.459(14) . ?
C64B C72B 1.397(17) . ?
C64B C71B 1.461(17) . ?
C64B C70B 1.612(18) . ?
C70B F11B 1.325(15) . ?
C70B F12B 1.400(17) . ?
C70B F10B 1.409(17) . ?
C71B F14B 1.289(17) . ?
C71B F13B 1.307(17) . ?
C71B F15B 1.385(18) . ?
C72B F18B 1.379(16) . ?
C72B F16B 1.390(17) . ?
C72B F17B 1.416(17) . ?
C65 C74 1.531(14) . ?
C65 C73 1.556(15) . ?
C65 C75 1.569(13) . ?
C73 F21 1.294(14) . ?
C73 F19 1.327(14) . ?
C73 F20 1.363(14) . ?
C74 F24 1.344(14) . ?
C74 F22 1.349(13) . ?
C74 F23 1.355(14) . ?
C75 F27 1.283(12) . ?
C75 F25 1.288(14) . ?
C75 F26 1.351(12) . ?
C65B C73B 1.525(18) . ?
C65B C75B 1.552(18) . ?
C65B C74B 1.565(18) . ?
C73B F21B 1.337(17) . ?
C73B F19B 1.340(16) . ?
C73B F20B 1.379(16) . ?
C74B F24B 1.326(17) . ?
C74B F23B 1.348(18) . ?
C74B F22B 1.368(16) . ?
C75B F25B 1.372(19) . ?
C75B F27B 1.443(18) . ?
C75B F26B 1.400(19) . ?
C66 C77 1.514(19) . ?
C66 C76 1.528(17) . ?
C66 C78 1.533(18) . ?
C76 F30 1.313(16) . ?
C76 F29 1.362(15) . ?
C76 F28 1.364(15) . ?
C77 F33 1.295(15) . ?
C77 F31 1.356(16) . ?
C77 F32 1.368(17) . ?
C78 F36 1.302(15) . ?
C78 F35 1.350(16) . ?
C78 F34 1.363(17) . ?
C66B C78B 1.531(19) . ?
C66B C77B 1.527(19) . ?
C66B C76B 1.54(2) . ?
C76B F29B 1.329(16) . ?
C76B F28B 1.344(17) . ?
C76B F30B 1.369(15) . ?
C77B F33B 1.338(16) . ?
C77B F32B 1.338(15) . ?
C77B F31B 1.354(15) . ?
C78B F34B 1.321(16) . ?
C78B F35B 1.351(14) . ?
C78B F36B 1.357(17) . ?
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
C13 H13 N4 0.9500 2.6000 3.531(8) 166.00 . yes
C29 H29A F12B 0.9900 2.4100 3.01(2) 119.00 3_566 yes
C37 H37 N2 0.9500 2.5900 3.509(8) 162.00 . yes
C53 H53 F2 0.9500 2.4100 3.131(16) 133.00 4_454 yes
