#------------------------------------------------------------------------------
#$Date: 2022-08-31 12:35:01 +0300 (Wed, 31 Aug 2022) $
#$Revision: 277489 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/57/8105729.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_8105729
loop_
_publ_author_name
'Hu, Xia'
'Zeng, Fei'
_publ_section_title
;
 The crystal structure of
 1,3(4,1)-dipyridin-1-iuma-2(1,8)-diethynylanthracena-5(1,3)-benzenacyclohexaphane-11,31-diium
 bis(hexafluoridophosphate), C36H24F12N2P2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              481
_journal_page_last               483
_journal_paper_doi               10.1515/ncrs-2022-0080
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C36 H24 F12 N2 P2'
_chemical_formula_weight         774.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                96.402(12)
_cell_angle_beta                 91.216(12)
_cell_angle_gamma                101.161(12)
_cell_formula_units_Z            2
_cell_length_a                   8.218(7)
_cell_length_b                   10.384(9)
_cell_length_c                   19.908(17)
_cell_measurement_reflns_used    2491
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      2.69
_cell_volume                     1655(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18688
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0685
_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)+(0.1106P)²+0.0628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                3668
_reflns_number_total             7338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_j_ncrs-2022-0080_suppl.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8105729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C -0.1815(5) -0.0588(4) 0.2657(2) 0.0562(10) Uani 1 1 d . . .
H1 H -0.2025 -0.1504 0.2565 0.067 Uiso 1 1 calc R . .
C2 C -0.1381(5) -0.0014(4) 0.3302(2) 0.0573(10) Uani 1 1 d . . .
H2 H -0.1322 -0.0543 0.3646 0.069 Uiso 1 1 calc R . .
C3 C -0.1028(4) 0.1348(4) 0.34494(19) 0.0493(9) Uani 1 1 d . . .
C4 C -0.1211(5) 0.2088(4) 0.29208(19) 0.0517(9) Uani 1 1 d . . .
H4 H -0.1006 0.3006 0.3001 0.062 Uiso 1 1 calc R . .
C5 C -0.1691(5) 0.1472(4) 0.22844(19) 0.0517(9) Uani 1 1 d . . .
H5 H -0.1845 0.1973 0.1938 0.062 Uiso 1 1 calc R . .
C6 C -0.0472(5) 0.1979(4) 0.4108(2) 0.0531(9) Uani 1 1 d . . .
C7 C 0.0042(5) 0.2539(4) 0.4648(2) 0.0518(9) Uani 1 1 d . . .
C8 C 0.0691(5) 0.3219(4) 0.52996(18) 0.0500(9) Uani 1 1 d . . .
C9 C 0.0111(5) 0.2755(4) 0.5882(2) 0.0614(11) Uani 1 1 d . . .
H9 H -0.0717 0.1999 0.5856 0.074 Uiso 1 1 calc R . .
C10 C 0.0733(6) 0.3387(5) 0.6514(2) 0.0697(12) Uani 1 1 d . . .
H10 H 0.0314 0.3053 0.6904 0.084 Uiso 1 1 calc R . .
C11 C 0.1945(6) 0.4486(5) 0.65651(19) 0.0655(12) Uani 1 1 d . . .
H11 H 0.2375 0.4876 0.6992 0.079 Uiso 1 1 calc R . .
C12 C 0.2579(5) 0.5063(4) 0.59814(18) 0.0521(10) Uani 1 1 d . . .
C13 C 0.1938(4) 0.4428(3) 0.53255(17) 0.0468(9) Uani 1 1 d . . .
C14 C 0.2503(4) 0.4993(3) 0.47524(17) 0.0461(9) Uani 1 1 d . . .
H14 H 0.2105 0.4572 0.4327 0.055 Uiso 1 1 calc R . .
C15 C 0.3657(4) 0.6182(3) 0.48018(17) 0.0464(9) Uani 1 1 d . . .
C16 C 0.4309(5) 0.6825(4) 0.54476(19) 0.0515(9) Uani 1 1 d . . .
C17 C 0.3759(5) 0.6229(4) 0.60222(19) 0.0583(11) Uani 1 1 d . . .
H17 H 0.4200 0.6628 0.6446 0.070 Uiso 1 1 calc R . .
C18 C 0.5472(5) 0.8051(4) 0.5490(2) 0.0664(12) Uani 1 1 d . . .
H18 H 0.5928 0.8458 0.5911 0.080 Uiso 1 1 calc R . .
C19 C 0.5917(5) 0.8627(4) 0.4928(2) 0.0715(12) Uani 1 1 d . . .
H19 H 0.6658 0.9434 0.4966 0.086 Uiso 1 1 calc R . .
C20 C 0.5272(5) 0.8017(4) 0.4286(2) 0.0613(11) Uani 1 1 d . . .
H20 H 0.5581 0.8433 0.3905 0.074 Uiso 1 1 calc R . .
C21 C 0.4198(4) 0.6822(3) 0.42130(18) 0.0481(9) Uani 1 1 d . . .
C22 C 0.3653(4) 0.6180(4) 0.35493(19) 0.0500(9) Uani 1 1 d . . .
C23 C 0.3275(5) 0.5637(4) 0.2996(2) 0.0526(9) Uani 1 1 d . . .
C24 C 0.2968(4) 0.4883(4) 0.23359(18) 0.0483(9) Uani 1 1 d . . .
C25 C 0.2496(5) 0.5404(4) 0.17684(19) 0.0547(10) Uani 1 1 d . . .
H25 H 0.2342 0.6272 0.1803 0.066 Uiso 1 1 calc R . .
C26 C 0.2257(5) 0.4632(4) 0.11568(19) 0.0567(10) Uani 1 1 d . . .
H26 H 0.1913 0.4971 0.0777 0.068 Uiso 1 1 calc R . .
C27 C 0.2996(5) 0.2876(4) 0.1643(2) 0.0576(10) Uani 1 1 d . . .
H27 H 0.3190 0.2018 0.1595 0.069 Uiso 1 1 calc R . .
C28 C 0.3205(5) 0.3588(4) 0.2261(2) 0.0600(11) Uani 1 1 d . . .
H28 H 0.3507 0.3211 0.2635 0.072 Uiso 1 1 calc R . .
C29 C 0.2135(5) 0.2514(4) 0.04492(18) 0.0617(11) Uani 1 1 d . . .
H29A H 0.2864 0.1880 0.0407 0.074 Uiso 1 1 calc R . .
H29B H 0.2318 0.3044 0.0076 0.074 Uiso 1 1 calc R . .
C30 C 0.0332(5) 0.1786(4) 0.04215(18) 0.0537(10) Uani 1 1 d . . .
C31 C -0.0839(6) 0.2085(4) -0.0020(2) 0.0690(12) Uani 1 1 d . . .
H31 H -0.0509 0.2676 -0.0332 0.083 Uiso 1 1 calc R . .
C32 C -0.2487(6) 0.1507(5) 0.0007(2) 0.0775(14) Uani 1 1 d . . .
H32 H -0.3258 0.1676 -0.0303 0.093 Uiso 1 1 calc R . .
C33 C -0.3003(6) 0.0682(4) 0.0485(2) 0.0710(12) Uani 1 1 d . . .
H33 H -0.4130 0.0350 0.0519 0.085 Uiso 1 1 calc R . .
C34 C -0.1849(5) 0.0339(4) 0.09222(19) 0.0542(10) Uani 1 1 d . . .
C35 C -0.0180(5) 0.0880(4) 0.08718(18) 0.0536(10) Uani 1 1 d . . .
H35 H 0.0608 0.0629 0.1145 0.064 Uiso 1 1 calc R . .
C36 C -0.2390(5) -0.0545(4) 0.1457(2) 0.0648(11) Uani 1 1 d . . .
H36A H -0.3584 -0.0854 0.1410 0.078 Uiso 1 1 calc R . .
H36B H -0.1873 -0.1311 0.1391 0.078 Uiso 1 1 calc R . .
F1 F 0.2832(10) 0.9454(8) 0.3227(3) 0.098(2) Uani 0.641(16) 1 d PU A 1
F1' F 0.2315(18) 0.8942(15) 0.3036(8) 0.098(5) Uani 0.359(16) 1 d PDU A 2
F2 F 0.1615(6) 0.8405(5) 0.2278(5) 0.090(2) Uani 0.641(16) 1 d PU A 1
F2' F 0.1910(19) 0.8684(15) 0.1931(10) 0.156(7) Uani 0.359(16) 1 d PDU A 2
F3 F 0.3449(12) 0.9779(8) 0.1682(3) 0.094(2) Uani 0.641(16) 1 d PU A 1
F3' F 0.414(2) 1.0305(16) 0.1872(9) 0.104(5) Uani 0.359(16) 1 d PDU A 2
F4 F 0.4660(6) 1.0777(5) 0.2647(5) 0.089(2) Uani 0.641(16) 1 d PU A 1
F4' F 0.4495(14) 1.0532(12) 0.2913(9) 0.152(7) Uani 0.359(16) 1 d PDU A 2
F5 F 0.1976(3) 1.0624(3) 0.24873(16) 0.1047(10) Uani 1 1 d D A .
F6 F 0.4341(3) 0.8566(3) 0.23969(18) 0.1096(10) Uani 1 1 d D A .
F7 F 0.6519(4) 0.5371(4) 0.18786(14) 0.1268(12) Uani 1 1 d U . .
F8 F 0.6138(4) 0.3961(4) 0.0933(2) 0.1431(14) Uani 1 1 d U . .
F9 F 0.8512(4) 0.4989(3) 0.05664(14) 0.1058(10) Uani 1 1 d U . .
F10 F 0.8908(4) 0.6373(3) 0.15032(19) 0.1279(13) Uani 1 1 d . . .
F11 F 0.6547(4) 0.6122(4) 0.08992(16) 0.1218(11) Uani 1 1 d U . .
F12 F 0.8492(4) 0.4213(3) 0.15544(19) 0.1308(13) Uani 1 1 d U . .
N1 N -0.1944(4) 0.0143(3) 0.21560(15) 0.0485(7) Uani 1 1 d . . .
N2 N 0.2518(4) 0.3378(3) 0.11026(15) 0.0493(8) Uani 1 1 d . . .
P1 P 0.31585(13) 0.95909(10) 0.24530(5) 0.0541(3) Uani 1 1 d D . .
P2 P 0.75253(14) 0.51553(12) 0.12302(6) 0.0644(4) Uani 1 1 d . . .
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'
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
F1' P1 F4' 93.8(8) . .
F1' P1 F2' 91.6(8) . .
F4' P1 F2' 174.5(9) . .
F1' P1 F6 90.0(3) . .
F4' P1 F6 88.3(4) . .
F2' P1 F6 90.7(4) . .
F1' P1 F4 116.5(7) . .
F4' P1 F4 22.9(7) . .
F2' P1 F4 151.8(9) . .
F6 P1 F4 91.7(3) . .
F1' P1 F5 91.5(3) . .
F4' P1 F5 92.4(4) . .
F2' P1 F5 88.5(4) . .
F6 P1 F5 178.38(17) . .
F4 P1 F5 88.3(2) . .
F1' P1 F3 155.3(7) . .
F4' P1 F3 110.8(7) . .
F2' P1 F3 63.8(8) . .
F6 P1 F3 88.6(3) . .
F4 P1 F3 88.2(4) . .
F5 P1 F3 89.8(3) . .
F1' P1 F1 25.4(7) . .
F4' P1 F1 68.9(7) . .
F2' P1 F1 116.6(8) . .
F6 P1 F1 93.7(3) . .
F4 P1 F1 91.3(4) . .
F5 P1 F1 87.9(3) . .
F3 P1 F1 177.6(4) . .
F1' P1 F2 62.0(7) . .
F4' P1 F2 155.7(7) . .
F2' P1 F2 29.7(8) . .
F6 P1 F2 89.2(2) . .
F4 P1 F2 178.2(3) . .
F5 P1 F2 90.8(2) . .
F3 P1 F2 93.3(3) . .
F1 P1 F2 87.2(3) . .
F1' P1 F3' 176.5(7) . .
F4' P1 F3' 82.9(7) . .
F2' P1 F3' 91.7(8) . .
F6 P1 F3' 88.9(3) . .
F4 P1 F3' 60.3(7) . .
F5 P1 F3' 89.7(3) . .
F3 P1 F3' 27.9(6) . .
F1 P1 F3' 151.5(8) . .
F2 P1 F3' 121.3(7) . .
F12 P2 F8 91.2(2) . .
F12 P2 F10 90.5(2) . .
F8 P2 F10 177.9(2) . .
F12 P2 F7 92.8(2) . .
F8 P2 F7 90.8(2) . .
F10 P2 F7 90.4(2) . .
F12 P2 F9 89.5(2) . .
F8 P2 F9 89.7(2) . .
F10 P2 F9 88.99(19) . .
F7 P2 F9 177.6(2) . .
F12 P2 F11 179.7(2) . .
F8 P2 F11 89.1(2) . .
F10 P2 F11 89.3(2) . .
F7 P2 F11 87.3(2) . .
F9 P2 F11 90.35(18) . .
C27 N2 C26 120.5(3) . .
C27 N2 C29 119.3(3) . .
C26 N2 C29 120.0(3) . .
C1 N1 C5 120.2(3) . .
C1 N1 C36 118.5(3) . .
C5 N1 C36 121.3(3) . .
C13 C14 C15 121.3(3) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C14 C15 C16 120.1(3) . .
C14 C15 C21 122.1(3) . .
C16 C15 C21 117.7(3) . .
C14 C13 C12 119.4(4) . .
C14 C13 C8 123.2(3) . .
C12 C13 C8 117.4(3) . .
C25 C24 C28 118.3(3) . .
C25 C24 C23 123.1(4) . .
C28 C24 C23 118.6(3) . .
C2 C3 C4 117.2(3) . .
C2 C3 C6 121.9(3) . .
C4 C3 C6 120.8(3) . .
C17 C12 C11 122.8(4) . .
C17 C12 C13 118.7(4) . .
C11 C12 C13 118.5(4) . .
C23 C22 C21 176.9(4) . .
C9 C8 C7 120.6(4) . .
C9 C8 C13 120.5(4) . .
C7 C8 C13 118.9(3) . .
C20 C21 C22 119.8(3) . .
C20 C21 C15 120.3(3) . .
C22 C21 C15 119.9(3) . .
C6 C7 C8 179.1(4) . .
C7 C6 C3 177.4(4) . .
C35 C30 C31 119.1(4) . .
C35 C30 C29 119.8(4) . .
C31 C30 C29 120.9(4) . .
C22 C23 C24 173.0(4) . .
C17 C16 C15 118.1(4) . .
C17 C16 C18 122.4(4) . .
C15 C16 C18 119.5(4) . .
N1 C5 C4 120.5(3) . .
N1 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C1 C2 C3 120.5(4) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
N2 C27 C28 121.3(4) . .
N2 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C26 C25 C24 119.6(4) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C35 C34 C33 118.5(4) . .
C35 C34 C36 120.2(4) . .
C33 C34 C36 121.2(4) . .
C12 C17 C16 122.4(3) . .
C12 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C30 C35 C34 121.1(4) . .
C30 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
N1 C1 C2 121.1(3) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
N2 C26 C25 120.3(3) . .
N2 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C21 C20 C19 121.0(4) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
N2 C29 C30 109.5(3) . .
N2 C29 H29A 109.8 . .
C30 C29 H29A 109.8 . .
N2 C29 H29B 109.8 . .
C30 C29 H29B 109.8 . .
H29A C29 H29B 108.2 . .
C8 C9 C10 121.5(4) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C10 C11 C12 121.8(4) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C27 C28 C24 120.0(4) . .
C27 C28 H28 120.0 . .
C24 C28 H28 120.0 . .
C19 C18 C16 120.8(4) . .
C19 C18 H18 119.6 . .
C16 C18 H18 119.6 . .
C11 C10 C9 120.3(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
N1 C36 C34 112.3(3) . .
N1 C36 H36A 109.1 . .
C34 C36 H36A 109.1 . .
N1 C36 H36B 109.1 . .
C34 C36 H36B 109.1 . .
H36A C36 H36B 107.9 . .
C18 C19 C20 120.7(4) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C32 C33 C34 120.4(4) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C32 C31 C30 119.9(4) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C33 C32 C31 120.7(4) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F1' 1.519(7) .
P1 F4' 1.531(7) .
P1 F2' 1.544(9) .
P1 F6 1.571(3) .
P1 F4 1.573(5) .
P1 F5 1.578(3) .
P1 F3 1.586(6) .
P1 F1 1.588(6) .
P1 F2 1.590(5) .
P1 F3' 1.592(8) .
P2 F12 1.557(3) .
P2 F8 1.565(3) .
P2 F10 1.565(3) .
P2 F7 1.566(3) .
P2 F9 1.576(3) .
P2 F11 1.590(3) .
N2 C27 1.330(5) .
N2 C26 1.353(5) .
N2 C29 1.487(4) .
N1 C1 1.333(5) .
N1 C5 1.350(4) .
N1 C36 1.495(5) .
C14 C13 1.389(5) .
C14 C15 1.396(5) .
C14 H14 0.9300 .
C15 C16 1.424(5) .
C15 C21 1.447(5) .
C13 C12 1.436(5) .
C13 C8 1.454(5) .
C24 C25 1.385(5) .
C24 C28 1.388(5) .
C24 C23 1.444(5) .
C3 C2 1.384(5) .
C3 C4 1.392(5) .
C3 C6 1.423(5) .
C12 C17 1.391(6) .
C12 C11 1.429(5) .
C22 C23 1.186(5) .
C22 C21 1.433(5) .
C8 C9 1.365(5) .
C8 C7 1.444(5) .
C21 C20 1.368(5) .
C7 C6 1.191(5) .
C30 C35 1.385(5) .
C30 C31 1.391(6) .
C30 C29 1.525(5) .
C16 C17 1.403(5) .
C16 C18 1.429(6) .
C5 C4 1.367(5) .
C5 H5 0.9300 .
C4 H4 0.9300 .
C2 C1 1.363(5) .
C2 H2 0.9300 .
C27 C28 1.352(5) .
C27 H27 0.9300 .
C25 C26 1.369(5) .
C25 H25 0.9300 .
C34 C35 1.388(5) .
C34 C33 1.396(6) .
C34 C36 1.502(5) .
C17 H17 0.9300 .
C35 H35 0.9300 .
C1 H1 0.9300 .
C26 H26 0.9300 .
C20 C19 1.406(6) .
C20 H20 0.9300 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C9 C10 1.390(6) .
C9 H9 0.9300 .
C11 C10 1.355(6) .
C11 H11 0.9300 .
C28 H28 0.9300 .
C18 C19 1.351(6) .
C18 H18 0.9300 .
C10 H10 0.9300 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C19 H19 0.9300 .
C33 C32 1.370(6) .
C33 H33 0.9300 .
C31 C32 1.376(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C13 C14 C15 C16 1.5(5) . . . .
C13 C14 C15 C21 -176.8(3) . . . .
C15 C14 C13 C12 -1.4(5) . . . .
C15 C14 C13 C8 177.6(3) . . . .
C14 C13 C12 C17 -0.3(5) . . . .
C8 C13 C12 C17 -179.3(3) . . . .
C14 C13 C12 C11 178.1(3) . . . .
C8 C13 C12 C11 -0.8(5) . . . .
C14 C13 C8 C9 -176.0(3) . . . .
C12 C13 C8 C9 2.9(5) . . . .
C14 C13 C8 C7 2.3(5) . . . .
C12 C13 C8 C7 -178.8(3) . . . .
C23 C22 C21 C20 70(8) . . . .
C23 C22 C21 C15 -107(7) . . . .
C14 C15 C21 C20 177.0(4) . . . .
C16 C15 C21 C20 -1.3(5) . . . .
C14 C15 C21 C22 -5.3(5) . . . .
C16 C15 C21 C22 176.4(3) . . . .
C9 C8 C7 C6 -127(27) . . . .
C13 C8 C7 C6 54(27) . . . .
C8 C7 C6 C3 -44(33) . . . .
C2 C3 C6 C7 133(9) . . . .
C4 C3 C6 C7 -46(10) . . . .
C21 C22 C23 C24 29(10) . . . .
C25 C24 C23 C22 -147(3) . . . .
C28 C24 C23 C22 31(3) . . . .
C14 C15 C16 C17 0.1(5) . . . .
C21 C15 C16 C17 178.4(3) . . . .
C14 C15 C16 C18 -179.1(3) . . . .
C21 C15 C16 C18 -0.8(5) . . . .
C1 N1 C5 C4 3.7(5) . . . .
C36 N1 C5 C4 -177.1(3) . . . .
N1 C5 C4 C3 -2.0(6) . . . .
C2 C3 C4 C5 -1.2(5) . . . .
C6 C3 C4 C5 177.7(3) . . . .
C4 C3 C2 C1 2.9(6) . . . .
C6 C3 C2 C1 -176.0(3) . . . .
C26 N2 C27 C28 1.2(6) . . . .
C29 N2 C27 C28 -173.7(4) . . . .
C28 C24 C25 C26 0.8(6) . . . .
C23 C24 C25 C26 178.8(3) . . . .
C11 C12 C17 C16 -176.5(3) . . . .
C13 C12 C17 C16 1.9(5) . . . .
C15 C16 C17 C12 -1.8(5) . . . .
C18 C16 C17 C12 177.4(4) . . . .
C31 C30 C35 C34 -4.6(5) . . . .
C29 C30 C35 C34 171.0(3) . . . .
C33 C34 C35 C30 3.0(5) . . . .
C36 C34 C35 C30 -174.4(3) . . . .
C5 N1 C1 C2 -1.9(6) . . . .
C36 N1 C1 C2 178.8(3) . . . .
C3 C2 C1 N1 -1.4(6) . . . .
C27 N2 C26 C25 0.6(6) . . . .
C29 N2 C26 C25 175.4(3) . . . .
C24 C25 C26 N2 -1.6(6) . . . .
C22 C21 C20 C19 -175.6(4) . . . .
C15 C21 C20 C19 2.2(6) . . . .
C27 N2 C29 C30 86.1(4) . . . .
C26 N2 C29 C30 -88.8(4) . . . .
C35 C30 C29 N2 -64.9(5) . . . .
C31 C30 C29 N2 110.6(4) . . . .
C7 C8 C9 C10 179.3(3) . . . .
C13 C8 C9 C10 -2.5(6) . . . .
C17 C12 C11 C10 176.5(4) . . . .
C13 C12 C11 C10 -1.8(5) . . . .
N2 C27 C28 C24 -1.9(6) . . . .
C25 C24 C28 C27 0.9(6) . . . .
C23 C24 C28 C27 -177.2(4) . . . .
C17 C16 C18 C19 -177.0(4) . . . .
C15 C16 C18 C19 2.2(6) . . . .
C12 C11 C10 C9 2.5(6) . . . .
C8 C9 C10 C11 -0.3(6) . . . .
C1 N1 C36 C34 -157.3(3) . . . .
C5 N1 C36 C34 23.4(5) . . . .
C35 C34 C36 N1 60.7(5) . . . .
C33 C34 C36 N1 -116.6(4) . . . .
C16 C18 C19 C20 -1.4(7) . . . .
C21 C20 C19 C18 -0.8(7) . . . .
C35 C34 C33 C32 1.7(6) . . . .
C36 C34 C33 C32 179.0(4) . . . .
C35 C30 C31 C32 1.6(6) . . . .
C29 C30 C31 C32 -174.0(4) . . . .
C34 C33 C32 C31 -4.7(7) . . . .
C30 C31 C32 C33 3.0(7) . . . .
