#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007728.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_7007728
loop_
_publ_author_name
'Hill, Nicholas J.'
'Reeske, Gregor'
'Moore, Jennifer A.'
'Cowley, Alan H.'
_publ_section_title
;
 Complexes of 1,2-bis(aryl-imino)acenaphthene (Ar-BIAN) ligands with
 some heavy p-block elements.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4838
_journal_page_last               4844
_journal_paper_doi               10.1039/b609737e
_journal_year                    2006
_chemical_formula_moiety         '2(C30 H28 N2), F6 P, Tl'
_chemical_formula_sum            'C60 H56 F6 N4 P Tl'
_chemical_formula_weight         1182.44
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.501(5)
_cell_length_b                   26.501(5)
_cell_length_c                   14.814(5)
_cell_measurement_temperature    153(2)
_cell_volume                     10404(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  0.4469
_exptl_absorpt_correction_T_min  0.4469
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.694
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.093
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0355
_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)+(0.0328P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                2297
_reflns_number_total             4585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609737e.txt
_cod_data_source_block           nhnh023
_cod_original_sg_symbol_Hall     -P4a2ac
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               7007728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-y, -x, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'y, x, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -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
C1 C 0.5037(2) 0.1578(2) 0.1932(4) 0.0318(15) Uani 1 1 d . . .
C2 C 0.4536(2) 0.1807(2) 0.1768(3) 0.0283(14) Uani 1 1 d . . .
C3 C 0.4139(2) 0.1963(2) 0.2302(4) 0.0366(16) Uani 1 1 d . . .
H3 H 0.4161 0.1941 0.2940 0.044 Uiso 1 1 calc R . .
C4 C 0.3704(2) 0.2154(2) 0.1890(4) 0.0412(16) Uani 1 1 d . . .
H4 H 0.3433 0.2261 0.2262 0.049 Uiso 1 1 calc R . .
C5 C 0.3654(2) 0.2193(2) 0.0968(4) 0.0400(16) Uani 1 1 d . . .
H5 H 0.3350 0.2321 0.0714 0.048 Uiso 1 1 calc R . .
C6 C 0.4050(2) 0.2044(2) 0.0406(4) 0.0321(15) Uani 1 1 d . . .
C7 C 0.4065(2) 0.2070(2) -0.0557(4) 0.0377(16) Uani 1 1 d . . .
H7 H 0.3785 0.2206 -0.0875 0.045 Uiso 1 1 calc R . .
C8 C 0.4478(2) 0.1901(2) -0.1029(4) 0.0367(16) Uani 1 1 d . . .
H8 H 0.4473 0.1916 -0.1670 0.044 Uiso 1 1 calc R . .
C9 C 0.4907(2) 0.1708(2) -0.0597(4) 0.0330(15) Uani 1 1 d . . .
H9 H 0.5189 0.1597 -0.0939 0.040 Uiso 1 1 calc R . .
C10 C 0.4914(2) 0.1683(2) 0.0332(3) 0.0249(14) Uani 1 1 d . . .
C11 C 0.4486(2) 0.1853(2) 0.0818(4) 0.0296(14) Uani 1 1 d . . .
C12 C 0.5286(2) 0.1513(2) 0.1012(3) 0.0300(14) Uani 1 1 d . . .
C13 C 0.5001(2) 0.1466(2) 0.3490(4) 0.0301(15) Uani 1 1 d . . .
C14 C 0.4633(2) 0.1111(2) 0.3709(4) 0.0360(15) Uani 1 1 d . . .
C15 C 0.4388(2) 0.1154(2) 0.4537(4) 0.0431(17) Uani 1 1 d . . .
H15 H 0.4126 0.0923 0.4680 0.052 Uiso 1 1 calc R . .
C16 C 0.4514(2) 0.1524(2) 0.5159(4) 0.0405(17) Uani 1 1 d . . .
C17 C 0.4892(2) 0.1853(2) 0.4933(4) 0.0405(17) Uani 1 1 d . . .
H17 H 0.4983 0.2107 0.5354 0.049 Uiso 1 1 calc R . .
C18 C 0.5151(2) 0.1832(2) 0.4113(4) 0.0322(15) Uani 1 1 d . . .
C19 C 0.4493(2) 0.0692(2) 0.3056(4) 0.0505(19) Uani 1 1 d . . .
H19A H 0.4293 0.0832 0.2559 0.076 Uiso 1 1 calc R . .
H19B H 0.4295 0.0435 0.3374 0.076 Uiso 1 1 calc R . .
H19C H 0.4801 0.0538 0.2814 0.076 Uiso 1 1 calc R . .
C20 C 0.4250(3) 0.1553(3) 0.6070(4) 0.063(2) Uani 1 1 d . . .
H20A H 0.4391 0.1833 0.6420 0.095 Uiso 1 1 calc R . .
H20B H 0.4301 0.1236 0.6398 0.095 Uiso 1 1 calc R . .
H20C H 0.3888 0.1609 0.5978 0.095 Uiso 1 1 calc R . .
C21 C 0.5581(2) 0.2188(2) 0.3912(4) 0.0428(17) Uani 1 1 d . . .
H21A H 0.5893 0.1994 0.3828 0.064 Uiso 1 1 calc R . .
H21B H 0.5624 0.2423 0.4418 0.064 Uiso 1 1 calc R . .
H21C H 0.5507 0.2378 0.3361 0.064 Uiso 1 1 calc R . .
C22 C 0.5971(2) 0.1243(2) 0.0095(3) 0.0284(14) Uani 1 1 d . . .
C23 C 0.6369(2) 0.1544(2) -0.0186(3) 0.0266(15) Uani 1 1 d . . .
C24 C 0.6631(2) 0.1396(2) -0.0958(4) 0.0355(16) Uani 1 1 d . . .
H24 H 0.6900 0.1602 -0.1169 0.043 Uiso 1 1 calc R . .
C25 C 0.6513(2) 0.0962(2) -0.1425(4) 0.0378(16) Uani 1 1 d . . .
C26 C 0.6109(2) 0.0675(2) -0.1135(4) 0.0393(16) Uani 1 1 d . . .
H26 H 0.6021 0.0379 -0.1459 0.047 Uiso 1 1 calc R . .
C27 C 0.5829(2) 0.0811(2) -0.0379(3) 0.0280(12) Uani 1 1 d . . .
C28 C 0.6517(2) 0.2013(2) 0.0301(4) 0.0419(17) Uani 1 1 d . . .
H28A H 0.6213 0.2204 0.0462 0.063 Uiso 1 1 calc R . .
H28B H 0.6732 0.2220 -0.0090 0.063 Uiso 1 1 calc R . .
H28C H 0.6702 0.1924 0.0850 0.063 Uiso 1 1 calc R . .
C29 C 0.6832(2) 0.0785(2) -0.2210(4) 0.060(2) Uani 1 1 d . . .
H29A H 0.7030 0.1069 -0.2444 0.089 Uiso 1 1 calc R . .
H29B H 0.6612 0.0655 -0.2688 0.089 Uiso 1 1 calc R . .
H29C H 0.7060 0.0517 -0.2008 0.089 Uiso 1 1 calc R . .
C30 C 0.5401(2) 0.0478(2) -0.0058(4) 0.0427(16) Uani 1 1 d . . .
H30A H 0.5441 0.0410 0.0588 0.064 Uiso 1 1 calc R . .
H30B H 0.5406 0.0159 -0.0392 0.064 Uiso 1 1 calc R . .
H30C H 0.5078 0.0649 -0.0162 0.064 Uiso 1 1 calc R . .
N1 N 0.52647(16) 0.14328(16) 0.2642(3) 0.0310(12) Uani 1 1 d . . .
N2 N 0.57329(16) 0.13459(17) 0.0952(3) 0.0288(11) Uani 1 1 d . . .
F1 F 0.7500 0.2500 0.3572(3) 0.0542(12) Uani 1 2 d S . .
F2 F 0.68974(10) 0.24974(12) 0.2502(2) 0.0514(8) Uani 1 1 d . . .
F3 F 0.2500 0.2500 0.4981(4) 0.0434(15) Uani 1 4 d S . .
F4 F 0.28081(11) 0.30209(11) 0.3898(2) 0.0418(9) Uani 1 1 d . . .
F5 F 0.2500 0.2500 0.2826(4) 0.0431(18) Uani 1 4 d S . .
P1 P 0.7500 0.2500 0.2500 0.0325(7) Uani 1 4 d S . .
P2 P 0.2500 0.2500 0.3896(2) 0.0303(8) Uani 1 4 d S . .
Tl1 Tl 0.632728(7) 0.132728(7) 0.2500 0.03008(11) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 133.2(5) . . ?
N1 C1 C12 120.0(5) . . ?
C2 C1 C12 106.8(5) . . ?
C3 C2 C11 118.2(5) . . ?
C3 C2 C1 135.5(5) . . ?
C11 C2 C1 106.3(5) . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 122.7(6) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C11 117.5(5) . . ?
C5 C6 C7 127.0(5) . . ?
C11 C6 C7 115.4(5) . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 122.2(5) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 C12 134.7(5) . . ?
C11 C10 C12 106.5(5) . . ?
C6 C11 C10 123.6(5) . . ?
C6 C11 C2 122.6(5) . . ?
C10 C11 C2 113.8(5) . . ?
N2 C12 C10 132.9(5) . . ?
N2 C12 C1 120.5(5) . . ?
C10 C12 C1 106.6(5) . . ?
C14 C13 C18 121.0(5) . . ?
C14 C13 N1 120.0(5) . . ?
C18 C13 N1 118.8(5) . . ?
C15 C14 C13 118.4(6) . . ?
C15 C14 C19 120.4(6) . . ?
C13 C14 C19 121.2(5) . . ?
C16 C15 C14 122.2(6) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 117.5(6) . . ?
C17 C16 C20 121.4(6) . . ?
C15 C16 C20 121.1(6) . . ?
C16 C17 C18 123.2(6) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C13 117.6(6) . . ?
C17 C18 C21 121.2(6) . . ?
C13 C18 C21 121.2(5) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 121.7(5) . . ?
C23 C22 N2 119.3(5) . . ?
C27 C22 N2 118.7(5) . . ?
C22 C23 C24 117.8(5) . . ?
C22 C23 C28 122.2(5) . . ?
C24 C23 C28 120.0(5) . . ?
C25 C24 C23 122.2(5) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 C29 121.2(6) . . ?
C26 C25 C29 120.1(6) . . ?
C25 C26 C27 121.5(5) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 118.2(5) . . ?
C26 C27 C30 120.2(5) . . ?
C22 C27 C30 121.5(5) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 C13 118.2(5) . . ?
C1 N1 Tl1 116.0(3) . . ?
C13 N1 Tl1 123.5(3) . . ?
C12 N2 C22 122.5(5) . . ?
C12 N2 Tl1 118.4(4) . . ?
C22 N2 Tl1 118.3(3) . . ?
F1 P1 F1 180.0 . 5_665 ?
F1 P1 F2 90.08(12) . 6_545 ?
F1 P1 F2 89.92(12) 5_665 6_545 ?
F1 P1 F2 89.92(12) . . ?
F1 P1 F2 90.08(12) 5_665 . ?
F2 P1 F2 89.5(2) 6_545 . ?
F1 P1 F2 89.92(12) . 2_655 ?
F1 P1 F2 90.08(12) 5_665 2_655 ?
F2 P1 F2 90.5(2) 6_545 2_655 ?
F2 P1 F2 179.8(2) . 2_655 ?
F1 P1 F2 90.08(12) . 5_665 ?
F1 P1 F2 89.92(12) 5_665 5_665 ?
F2 P1 F2 179.8(2) 6_545 5_665 ?
F2 P1 F2 90.5(2) . 5_665 ?
F2 P1 F2 89.5(2) 2_655 5_665 ?
F5 P2 F4 90.11(16) . 2 ?
F5 P2 F4 90.11(16) . . ?
F4 P2 F4 179.8(3) 2 . ?
F5 P2 F4 90.11(16) . 7 ?
F4 P2 F4 90.000(1) 2 7 ?
F4 P2 F4 90.000(1) . 7 ?
F5 P2 F4 90.11(16) . 8 ?
F4 P2 F4 90.000(1) 2 8 ?
F4 P2 F4 90.000(1) . 8 ?
F4 P2 F4 179.8(3) 7 8 ?
F5 P2 F3 180.000(1) . . ?
F4 P2 F3 89.89(16) 2 . ?
F4 P2 F3 89.89(16) . . ?
F4 P2 F3 89.89(16) 7 . ?
F4 P2 F3 89.89(16) 8 . ?
N2 Tl1 N2 134.38(17) 6_545 . ?
N2 Tl1 N1 59.83(12) 6_545 6_545 ?
N2 Tl1 N1 90.71(12) . 6_545 ?
N2 Tl1 N1 90.71(12) 6_545 . ?
N2 Tl1 N1 59.83(12) . . ?
N1 Tl1 N1 101.60(17) 6_545 . ?
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
C1 N1 1.272(6) . ?
C1 C2 1.480(7) . ?
C1 C12 1.523(7) . ?
C2 C3 1.379(7) . ?
C2 C11 1.420(7) . ?
C3 C4 1.399(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.403(7) . ?
C6 C7 1.428(7) . ?
C7 C8 1.374(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.415(7) . ?
C10 C12 1.481(7) . ?
C12 N2 1.267(6) . ?
C13 C14 1.393(8) . ?
C13 C18 1.395(7) . ?
C13 N1 1.441(6) . ?
C14 C15 1.393(7) . ?
C14 C19 1.519(7) . ?
C15 C16 1.385(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(8) . ?
C16 C20 1.521(7) . ?
C17 C18 1.395(7) . ?
C17 H17 0.9500 . ?
C18 C21 1.511(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.386(7) . ?
C22 C27 1.396(7) . ?
C22 N2 1.443(6) . ?
C23 C24 1.393(7) . ?
C23 C28 1.490(7) . ?
C24 C25 1.379(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(8) . ?
C25 C29 1.512(7) . ?
C26 C27 1.391(7) . ?
C26 H26 0.9500 . ?
C27 C30 1.514(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 Tl1 2.838(4) . ?
N2 Tl1 2.783(4) . ?
F1 P1 1.588(4) . ?
F2 P1 1.597(3) . ?
F3 P2 1.607(6) . ?
F4 P2 1.604(3) . ?
F5 P2 1.585(6) . ?
P1 F1 1.588(4) 5_665 ?
P1 F2 1.597(3) 6_545 ?
P1 F2 1.597(3) 2_655 ?
P1 F2 1.597(3) 5_665 ?
P2 F4 1.604(3) 2 ?
P2 F4 1.604(3) 7 ?
P2 F4 1.604(3) 8 ?
Tl1 N2 2.783(4) 6_545 ?
Tl1 N1 2.837(4) 6_545 ?
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
N1 C1 C2 C3 2.5(12) . . . . ?
C12 C1 C2 C3 -179.1(6) . . . . ?
N1 C1 C2 C11 -176.1(6) . . . . ?
C12 C1 C2 C11 2.4(6) . . . . ?
C11 C2 C3 C4 0.5(8) . . . . ?
C1 C2 C3 C4 -177.9(6) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C5 C6 C11 0.7(9) . . . . ?
C4 C5 C6 C7 -178.5(6) . . . . ?
C5 C6 C7 C8 -178.9(6) . . . . ?
C11 C6 C7 C8 1.9(9) . . . . ?
C6 C7 C8 C9 -1.5(9) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C8 C9 C10 C12 -179.2(6) . . . . ?
C5 C6 C11 C10 179.3(5) . . . . ?
C7 C6 C11 C10 -1.5(8) . . . . ?
C5 C6 C11 C2 0.0(9) . . . . ?
C7 C6 C11 C2 179.2(5) . . . . ?
C9 C10 C11 C6 0.6(9) . . . . ?
C12 C10 C11 C6 180.0(5) . . . . ?
C9 C10 C11 C2 179.9(5) . . . . ?
C12 C10 C11 C2 -0.7(7) . . . . ?
C3 C2 C11 C6 -0.6(9) . . . . ?
C1 C2 C11 C6 178.3(5) . . . . ?
C3 C2 C11 C10 -180.0(5) . . . . ?
C1 C2 C11 C10 -1.1(7) . . . . ?
C9 C10 C12 N2 2.1(12) . . . . ?
C11 C10 C12 N2 -177.2(6) . . . . ?
C9 C10 C12 C1 -178.6(6) . . . . ?
C11 C10 C12 C1 2.1(6) . . . . ?
N1 C1 C12 N2 -4.7(8) . . . . ?
C2 C1 C12 N2 176.6(5) . . . . ?
N1 C1 C12 C10 175.9(5) . . . . ?
C2 C1 C12 C10 -2.8(6) . . . . ?
C18 C13 C14 C15 5.2(9) . . . . ?
N1 C13 C14 C15 179.7(5) . . . . ?
C18 C13 C14 C19 -176.0(5) . . . . ?
N1 C13 C14 C19 -1.5(8) . . . . ?
C13 C14 C15 C16 -2.8(9) . . . . ?
C19 C14 C15 C16 178.4(6) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C14 C15 C16 C20 -178.2(6) . . . . ?
C15 C16 C17 C18 0.2(9) . . . . ?
C20 C16 C17 C18 178.5(6) . . . . ?
C16 C17 C18 C13 2.1(9) . . . . ?
C16 C17 C18 C21 -177.2(6) . . . . ?
C14 C13 C18 C17 -4.8(8) . . . . ?
N1 C13 C18 C17 -179.5(5) . . . . ?
C14 C13 C18 C21 174.5(5) . . . . ?
N1 C13 C18 C21 -0.1(8) . . . . ?
C27 C22 C23 C24 -0.9(8) . . . . ?
N2 C22 C23 C24 172.0(5) . . . . ?
C27 C22 C23 C28 178.5(5) . . . . ?
N2 C22 C23 C28 -8.6(8) . . . . ?
C22 C23 C24 C25 -1.5(8) . . . . ?
C28 C23 C24 C25 179.1(5) . . . . ?
C23 C24 C25 C26 2.5(9) . . . . ?
C23 C24 C25 C29 -174.5(5) . . . . ?
C24 C25 C26 C27 -1.3(9) . . . . ?
C29 C25 C26 C27 175.8(5) . . . . ?
C25 C26 C27 C22 -1.0(9) . . . . ?
C25 C26 C27 C30 -177.6(6) . . . . ?
C23 C22 C27 C26 2.1(8) . . . . ?
N2 C22 C27 C26 -170.9(5) . . . . ?
C23 C22 C27 C30 178.7(5) . . . . ?
N2 C22 C27 C30 5.7(8) . . . . ?
C2 C1 N1 C13 2.8(9) . . . . ?
C12 C1 N1 C13 -175.4(5) . . . . ?
C2 C1 N1 Tl1 -160.7(5) . . . . ?
C12 C1 N1 Tl1 21.0(6) . . . . ?
C14 C13 N1 C1 77.0(7) . . . . ?
C18 C13 N1 C1 -108.3(6) . . . . ?
C14 C13 N1 Tl1 -120.7(5) . . . . ?
C18 C13 N1 Tl1 53.9(6) . . . . ?
C10 C12 N2 C22 -5.4(10) . . . . ?
C1 C12 N2 C22 175.3(5) . . . . ?
C10 C12 N2 Tl1 164.2(5) . . . . ?
C1 C12 N2 Tl1 -15.1(7) . . . . ?
C23 C22 N2 C12 111.4(6) . . . . ?
C27 C22 N2 C12 -75.5(7) . . . . ?
C23 C22 N2 Tl1 -58.2(6) . . . . ?
C27 C22 N2 Tl1 114.9(5) . . . . ?
C12 N2 Tl1 N2 73.7(4) . . . 6_545 ?
C22 N2 Tl1 N2 -116.3(4) . . . 6_545 ?
C12 N2 Tl1 N1 120.0(4) . . . 6_545 ?
C22 N2 Tl1 N1 -70.0(4) . . . 6_545 ?
C12 N2 Tl1 N1 16.9(4) . . . . ?
C22 N2 Tl1 N1 -173.0(4) . . . . ?
C1 N1 Tl1 N2 -162.3(4) . . . 6_545 ?
C13 N1 Tl1 N2 35.1(4) . . . 6_545 ?
C1 N1 Tl1 N2 -19.0(4) . . . . ?
C13 N1 Tl1 N2 178.4(4) . . . . ?
C1 N1 Tl1 N1 -103.0(4) . . . 6_545 ?
C13 N1 Tl1 N1 94.4(4) . . . 6_545 ?
