#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:54:32 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127929.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_7127929
loop_
_publ_author_name
'Denker, Lars'
'Trzaskowski, Bartosz'
'Frank, René'
_publ_section_title
;
 "Give me five" - an amino imidazoline-2-imine ligand stabilises
 the first neutral five-membered cyclic triel(I) carbenoides.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2816
_journal_page_last               2819
_journal_paper_doi               10.1039/d1cc00010a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C29 H41 N4 Tl'
_chemical_formula_weight         650.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.04920(10)
_cell_length_b                   9.38140(10)
_cell_length_c                   18.44040(10)
_cell_measurement_reflns_used    177122
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      34.2320
_cell_measurement_theta_min      2.5700
_cell_volume                     2810.93(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Mercury 3.10, distributed by CCDC'
_computing_publication_material
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_solution
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      101(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            524932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.277
_diffrn_reflns_theta_min         2.461
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.769
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         11092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0229P)²+3.8539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9587
_reflns_number_total             11092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00010a2.cif
_cod_data_source_block           wit_rf75rf
_cod_depositor_comments
'Adding full bibliography for 7127923--7127929.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127929
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.52894(2) 0.58691(2) 0.15698(2) 0.01996(3) Uani 1 1 d . . . . .
N2 N 0.74725(10) 0.57860(17) 0.31405(9) 0.0129(3) Uani 1 1 d . . . . .
N3 N 0.67420(10) 0.64003(18) 0.38842(9) 0.0143(3) Uani 1 1 d . . . . .
N1 N 0.61102(10) 0.48614(18) 0.27917(9) 0.0130(3) Uani 1 1 d . . . . .
N4 N 0.45396(10) 0.42006(18) 0.19559(9) 0.0137(3) Uani 1 1 d . . . . .
C4 C 0.76967(12) 0.5001(2) 0.25391(11) 0.0149(3) Uani 1 1 d . . . . .
H4 H 0.727380 0.426938 0.234925 0.018 Uiso 1 1 calc R U . . .
C12 C 0.56788(11) 0.38518(19) 0.30898(11) 0.0115(3) Uani 1 1 d . . . . .
C2 C 0.79537(12) 0.6723(2) 0.36868(11) 0.0155(3) Uani 1 1 d . . . . .
C23 C 0.32024(12) 0.5247(2) 0.18687(11) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.67285(11) 0.56019(19) 0.32598(11) 0.0120(3) Uani 1 1 d . . . . .
C17 C 0.48615(11) 0.3507(2) 0.26385(11) 0.0119(3) Uani 1 1 d . . . . .
C18 C 0.36755(11) 0.4222(2) 0.16251(10) 0.0127(3) Uani 1 1 d . . . . .
C20 C 0.24467(12) 0.3383(2) 0.06811(11) 0.0165(4) Uani 1 1 d . . . . .
H20 H 0.219010 0.276773 0.028502 0.020 Uiso 1 1 calc R U . . .
C24 C 0.38029(12) 0.2162(2) 0.07778(12) 0.0172(4) Uani 1 1 d . . . . .
H24 H 0.431847 0.203923 0.119080 0.021 Uiso 1 1 calc R U . . .
C19 C 0.32932(12) 0.3271(2) 0.10319(11) 0.0136(3) Uani 1 1 d . . . . .
C13 C 0.60173(12) 0.3152(2) 0.37817(11) 0.0158(3) Uani 1 1 d . . . . .
H13 H 0.655134 0.337208 0.407395 0.019 Uiso 1 1 calc R U . . .
C9 C 0.59960(13) 0.6637(2) 0.41215(12) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.557457 0.598255 0.382025 0.022 Uiso 1 1 calc R U . . .
C22 C 0.23578(12) 0.5318(2) 0.15030(12) 0.0168(4) Uani 1 1 d . . . . .
H22 H 0.204279 0.599325 0.165803 0.020 Uiso 1 1 calc R U . . .
C27 C 0.35992(13) 0.6264(2) 0.25188(12) 0.0182(4) Uani 1 1 d . . . . .
H27 H 0.419590 0.612308 0.265695 0.022 Uiso 1 1 calc R U . . .
C3 C 0.75040(13) 0.7097(2) 0.41507(12) 0.0164(4) Uani 1 1 d . . . . .
C16 C 0.44309(12) 0.2470(2) 0.29170(12) 0.0173(4) Uani 1 1 d . . . . .
H16 H 0.389810 0.222898 0.263025 0.021 Uiso 1 1 calc R U . . .
C21 C 0.19807(12) 0.4400(2) 0.09137(12) 0.0177(4) Uani 1 1 d . . . . .
H21 H 0.141714 0.446307 0.067381 0.021 Uiso 1 1 calc R U . . .
C7 C 0.88121(13) 0.7151(3) 0.37350(14) 0.0234(4) Uani 1 1 d . . . . .
H7A H 0.917864 0.636746 0.392583 0.035 Uiso 1 1 calc R U . . .
H7B H 0.897425 0.795086 0.407204 0.035 Uiso 1 1 calc R U . . .
H7C H 0.883494 0.740977 0.323813 0.035 Uiso 1 1 calc R U . . .
C15 C 0.47830(13) 0.1798(2) 0.36105(13) 0.0205(4) Uani 1 1 d . . . . .
H15 H 0.448426 0.111987 0.378384 0.025 Uiso 1 1 calc R U . . .
C5 C 0.76731(15) 0.5958(3) 0.18685(13) 0.0241(4) Uani 1 1 d . . . . .
H5A H 0.714134 0.639828 0.168321 0.036 Uiso 1 1 calc R U . . .
H5B H 0.777536 0.539927 0.147047 0.036 Uiso 1 1 calc R U . . .
H5C H 0.808781 0.668209 0.202808 0.036 Uiso 1 1 calc R U . . .
C6 C 0.85181(14) 0.4219(2) 0.28432(15) 0.0247(4) Uani 1 1 d . . . . .
H6A H 0.896179 0.488098 0.289858 0.037 Uiso 1 1 calc R U . . .
H6B H 0.855120 0.348062 0.249327 0.037 Uiso 1 1 calc R U . . .
H6C H 0.855697 0.380450 0.332888 0.037 Uiso 1 1 calc R U . . .
C14 C 0.55784(13) 0.2134(2) 0.40456(12) 0.0195(4) Uani 1 1 d . . . . .
H14 H 0.581544 0.168309 0.450948 0.023 Uiso 1 1 calc R U . . .
C8 C 0.77634(16) 0.8008(3) 0.48484(14) 0.0258(5) Uani 1 1 d . . . . .
H8A H 0.735968 0.873820 0.481518 0.039 Uiso 1 1 calc R U . . .
H8B H 0.828530 0.843995 0.488860 0.039 Uiso 1 1 calc R U . . .
H8C H 0.781185 0.742975 0.528947 0.039 Uiso 1 1 calc R U . . .
C10 C 0.56580(16) 0.8139(3) 0.39270(16) 0.0286(5) Uani 1 1 d . . . . .
H10A H 0.604987 0.881857 0.421634 0.043 Uiso 1 1 calc R U . . .
H10B H 0.515119 0.823321 0.404838 0.043 Uiso 1 1 calc R U . . .
H10C H 0.555983 0.831165 0.339373 0.043 Uiso 1 1 calc R U . . .
C11 C 0.61333(17) 0.6255(3) 0.49565(14) 0.0298(5) Uani 1 1 d . . . . .
H11A H 0.638828 0.533382 0.505991 0.045 Uiso 1 1 calc R U . . .
H11B H 0.561379 0.623560 0.505877 0.045 Uiso 1 1 calc R U . . .
H11C H 0.648415 0.695473 0.527539 0.045 Uiso 1 1 calc R U . . .
C25 C 0.40197(18) 0.2694(3) 0.00846(15) 0.0346(6) Uani 1 1 d . . . . .
H25A H 0.352451 0.282838 -0.032956 0.052 Uiso 1 1 calc R U . . .
H25B H 0.436308 0.200519 -0.005773 0.052 Uiso 1 1 calc R U . . .
H25C H 0.430872 0.358305 0.020284 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3335(2) 0.5908(3) 0.32197(14) 0.0339(6) Uani 1 1 d . . . . .
H29A H 0.275366 0.606355 0.310716 0.051 Uiso 1 1 calc R U . . .
H29B H 0.362591 0.650914 0.363539 0.051 Uiso 1 1 calc R U . . .
H29C H 0.345896 0.492785 0.335646 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3427(2) 0.7814(3) 0.22872(16) 0.0354(6) Uani 1 1 d . . . . .
H28A H 0.360322 0.800626 0.184951 0.053 Uiso 1 1 calc R U . . .
H28B H 0.372101 0.841901 0.269972 0.053 Uiso 1 1 calc R U . . .
H28C H 0.284725 0.799543 0.216601 0.053 Uiso 1 1 calc R U . . .
C26 C 0.33836(19) 0.0704(3) 0.0615(2) 0.0388(7) Uani 1 1 d . . . . .
H26A H 0.327265 0.036071 0.106449 0.058 Uiso 1 1 calc R U . . .
H26B H 0.373895 0.004554 0.046829 0.058 Uiso 1 1 calc R U . . .
H26C H 0.287602 0.079225 0.021020 0.058 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N4 Tl1 N1 70.41(5) . . ?
C1 N2 C2 109.56(16) . . ?
C1 N2 C4 121.61(16) . . ?
C2 N2 C4 128.74(16) . . ?
C1 N3 C3 109.11(16) . . ?
C1 N3 C9 122.25(16) . . ?
C3 N3 C9 127.81(17) . . ?
C1 N1 C12 120.00(16) . . ?
C1 N1 Tl1 120.77(12) . . ?
C12 N1 Tl1 113.42(11) . . ?
C17 N4 C18 118.47(15) . . ?
C17 N4 Tl1 120.48(12) . . ?
C18 N4 Tl1 117.88(12) . . ?
N2 C4 C5 111.59(17) . . ?
N2 C4 C6 112.39(17) . . ?
C5 C4 C6 112.19(18) . . ?
N2 C4 H4 106.7 . . ?
C5 C4 H4 106.7 . . ?
C6 C4 H4 106.7 . . ?
C13 C12 N1 123.58(17) . . ?
C13 C12 C17 119.15(17) . . ?
N1 C12 C17 117.23(16) . . ?
C3 C2 N2 107.22(17) . . ?
C3 C2 C7 128.59(19) . . ?
N2 C2 C7 124.16(18) . . ?
C22 C23 C18 118.92(18) . . ?
C22 C23 C27 119.95(18) . . ?
C18 C23 C27 121.13(17) . . ?
N1 C1 N2 123.51(17) . . ?
N1 C1 N3 129.56(17) . . ?
N2 C1 N3 106.71(16) . . ?
N4 C17 C16 123.63(17) . . ?
N4 C17 C12 118.38(16) . . ?
C16 C17 C12 117.99(17) . . ?
C19 C18 C23 120.22(17) . . ?
C19 C18 N4 120.18(17) . . ?
C23 C18 N4 119.53(17) . . ?
C21 C20 C19 121.10(19) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C24 C25 110.05(18) . . ?
C19 C24 C26 113.33(18) . . ?
C25 C24 C26 110.3(2) . . ?
C19 C24 H24 107.6 . . ?
C25 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C20 C19 C18 118.84(18) . . ?
C20 C19 C24 121.14(18) . . ?
C18 C19 C24 120.01(17) . . ?
C14 C13 C12 121.77(18) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N3 C9 C10 111.51(18) . . ?
N3 C9 C11 112.27(18) . . ?
C10 C9 C11 112.70(19) . . ?
N3 C9 H9 106.6 . . ?
C10 C9 H9 106.6 . . ?
C11 C9 H9 106.6 . . ?
C21 C22 C23 121.12(18) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C28 C27 C23 112.13(18) . . ?
C28 C27 C29 111.4(2) . . ?
C23 C27 C29 110.78(19) . . ?
C28 C27 H27 107.4 . . ?
C23 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C2 C3 N3 107.39(17) . . ?
C2 C3 C8 127.87(19) . . ?
N3 C3 C8 124.64(19) . . ?
C15 C16 C17 121.50(18) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C22 C21 C20 119.77(18) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C15 C16 120.25(19) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C14 C13 119.34(19) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tl1 N4 2.2678(16) . ?
Tl1 N1 2.4534(16) . ?
N2 C1 1.362(2) . ?
N2 C2 1.400(2) . ?
N2 C4 1.475(2) . ?
N3 C1 1.368(2) . ?
N3 C3 1.404(3) . ?
N3 C9 1.482(3) . ?
N1 C1 1.337(2) . ?
N1 C12 1.409(2) . ?
N4 C17 1.375(2) . ?
N4 C18 1.414(2) . ?
C4 C5 1.519(3) . ?
C4 C6 1.529(3) . ?
C4 H4 0.9800 . ?
C12 C13 1.395(3) . ?
C12 C17 1.427(3) . ?
C2 C3 1.356(3) . ?
C2 C7 1.494(3) . ?
C23 C22 1.394(3) . ?
C23 C18 1.413(3) . ?
C23 C27 1.521(3) . ?
C17 C16 1.406(3) . ?
C18 C19 1.409(3) . ?
C20 C21 1.390(3) . ?
C20 C19 1.395(3) . ?
C20 H20 0.9300 . ?
C24 C19 1.518(3) . ?
C24 C25 1.518(3) . ?
C24 C26 1.530(3) . ?
C24 H24 0.9800 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9300 . ?
C9 C10 1.523(3) . ?
C9 C11 1.529(3) . ?
C9 H9 0.9800 . ?
C22 C21 1.383(3) . ?
C22 H22 0.9300 . ?
C27 C28 1.519(3) . ?
C27 C29 1.529(3) . ?
C27 H27 0.9800 . ?
C3 C8 1.495(3) . ?
C16 C15 1.389(3) . ?
C16 H16 0.9300 . ?
C21 H21 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 C14 1.387(3) . ?
C15 H15 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 H14 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
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
C1 N2 C4 C5 105.9(2) . . . . ?
C2 N2 C4 C5 -78.0(3) . . . . ?
C1 N2 C4 C6 -127.0(2) . . . . ?
C2 N2 C4 C6 49.0(3) . . . . ?
C1 N1 C12 C13 -25.9(3) . . . . ?
Tl1 N1 C12 C13 -179.22(15) . . . . ?
C1 N1 C12 C17 156.30(17) . . . . ?
Tl1 N1 C12 C17 2.9(2) . . . . ?
C1 N2 C2 C3 0.9(2) . . . . ?
C4 N2 C2 C3 -175.51(19) . . . . ?
C1 N2 C2 C7 179.04(19) . . . . ?
C4 N2 C2 C7 2.6(3) . . . . ?
C12 N1 C1 N2 133.14(19) . . . . ?
Tl1 N1 C1 N2 -75.5(2) . . . . ?
C12 N1 C1 N3 -53.1(3) . . . . ?
Tl1 N1 C1 N3 98.3(2) . . . . ?
C2 N2 C1 N1 174.14(18) . . . . ?
C4 N2 C1 N1 -9.1(3) . . . . ?
C2 N2 C1 N3 -0.9(2) . . . . ?
C4 N2 C1 N3 175.88(17) . . . . ?
C3 N3 C1 N1 -174.12(19) . . . . ?
C9 N3 C1 N1 -3.8(3) . . . . ?
C3 N3 C1 N2 0.5(2) . . . . ?
C9 N3 C1 N2 170.82(17) . . . . ?
C18 N4 C17 C16 20.0(3) . . . . ?
Tl1 N4 C17 C16 179.49(15) . . . . ?
C18 N4 C17 C12 -160.22(17) . . . . ?
Tl1 N4 C17 C12 -0.7(2) . . . . ?
C13 C12 C17 N4 -179.57(18) . . . . ?
N1 C12 C17 N4 -1.6(3) . . . . ?
C13 C12 C17 C16 0.2(3) . . . . ?
N1 C12 C17 C16 178.14(17) . . . . ?
C22 C23 C18 C19 -1.2(3) . . . . ?
C27 C23 C18 C19 178.73(18) . . . . ?
C22 C23 C18 N4 175.79(17) . . . . ?
C27 C23 C18 N4 -4.3(3) . . . . ?
C17 N4 C18 C19 -100.2(2) . . . . ?
Tl1 N4 C18 C19 99.81(18) . . . . ?
C17 N4 C18 C23 82.8(2) . . . . ?
Tl1 N4 C18 C23 -77.21(19) . . . . ?
C21 C20 C19 C18 -0.7(3) . . . . ?
C21 C20 C19 C24 -179.94(19) . . . . ?
C23 C18 C19 C20 1.4(3) . . . . ?
N4 C18 C19 C20 -175.60(17) . . . . ?
C23 C18 C19 C24 -179.39(17) . . . . ?
N4 C18 C19 C24 3.6(3) . . . . ?
C25 C24 C19 C20 82.1(2) . . . . ?
C26 C24 C19 C20 -42.0(3) . . . . ?
C25 C24 C19 C18 -97.1(2) . . . . ?
C26 C24 C19 C18 138.8(2) . . . . ?
N1 C12 C13 C14 -178.22(19) . . . . ?
C17 C12 C13 C14 -0.4(3) . . . . ?
C1 N3 C9 C10 -105.0(2) . . . . ?
C3 N3 C9 C10 63.4(3) . . . . ?
C1 N3 C9 C11 127.4(2) . . . . ?
C3 N3 C9 C11 -64.2(3) . . . . ?
C18 C23 C22 C21 0.4(3) . . . . ?
C27 C23 C22 C21 -179.58(19) . . . . ?
C22 C23 C27 C28 -55.6(3) . . . . ?
C18 C23 C27 C28 124.4(2) . . . . ?
C22 C23 C27 C29 69.5(3) . . . . ?
C18 C23 C27 C29 -110.4(2) . . . . ?
N2 C2 C3 N3 -0.6(2) . . . . ?
C7 C2 C3 N3 -178.6(2) . . . . ?
N2 C2 C3 C8 176.1(2) . . . . ?
C7 C2 C3 C8 -1.9(4) . . . . ?
C1 N3 C3 C2 0.1(2) . . . . ?
C9 N3 C3 C2 -169.56(19) . . . . ?
C1 N3 C3 C8 -176.7(2) . . . . ?
C9 N3 C3 C8 13.6(3) . . . . ?
N4 C17 C16 C15 180.0(2) . . . . ?
C12 C17 C16 C15 0.2(3) . . . . ?
C23 C22 C21 C20 0.3(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
