#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:03:29 +0100 (lun 21 de mar de 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102009.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_4102009
loop_
_publ_author_name
'Jong Min Lim'
'Jae-Yoon Shin'
'Yasuo Tanaka'
'Shohei Saito'
'Atsuhiro Osuka'
'Dongho Kim'
_publ_section_title
;
 Protonated [4n]π and [4n+2]π Octaphyrins Choose Their Möbius/Hückel
 Aromatic Topology
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3105
_journal_page_last               3114
_journal_paper_doi               10.1021/ja909744z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C88 H24 F40 N8, 2(C2 F3 O2), O'
_chemical_formula_sum            'C92 H24 F46 N8 O5'
_chemical_formula_weight         2195.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.491(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.518(5)
_cell_length_b                   25.907(4)
_cell_length_c                   15.380(2)
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.21
_cell_volume                     13044(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33009
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9446
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details          ' '
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1195P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                5162
_reflns_number_total             11722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909744z_si_002.cif
_cod_data_source_block           90326saito
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4102009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
C1 C 0.58889(10) 0.02624(16) 0.4462(2) 0.0549(11) Uani 1 1 d . . .
H1 H 0.6109 0.0475 0.4804 0.066 Uiso 1 1 calc R . .
C2 C 0.55010(10) 0.04460(17) 0.3859(2) 0.0495(11) Uani 1 1 d . . .
C3 C 0.53652(10) 0.09459(17) 0.3621(2) 0.0483(11) Uani 1 1 d . . .
C4 C 0.50127(10) 0.10497(17) 0.2853(2) 0.0496(11) Uani 1 1 d . . .
C5 C 0.48391(12) 0.0759(2) 0.2046(3) 0.0649(13) Uani 1 1 d . . .
H5 H 0.4933 0.0431 0.1921 0.078 Uiso 1 1 calc R . .
C6 C 0.45249(11) 0.10147(18) 0.1490(3) 0.0602(12) Uani 1 1 d . . .
H6 H 0.4359 0.0901 0.0903 0.072 Uiso 1 1 calc R . .
C7 C 0.44783(10) 0.14809(18) 0.1910(2) 0.0505(11) Uani 1 1 d . . .
C8 C 0.41919(9) 0.18919(17) 0.1564(2) 0.0469(10) Uani 1 1 d . . .
C9 C 0.38240(10) 0.17689(16) 0.0867(2) 0.0429(10) Uani 1 1 d . . .
C10 C 0.36076(10) 0.12954(17) 0.0651(2) 0.0516(11) Uani 1 1 d . . .
H10 H 0.3691 0.0974 0.0951 0.062 Uiso 1 1 calc R . .
C11 C 0.32556(10) 0.13838(18) -0.0069(2) 0.0523(11) Uani 1 1 d . . .
H11 H 0.3052 0.1134 -0.0344 0.063 Uiso 1 1 calc R . .
C12 C 0.32477(10) 0.19085(17) -0.0332(2) 0.0433(10) Uani 1 1 d . . .
C13 C 0.29623(9) 0.21981(16) -0.1007(2) 0.0416(10) Uani 1 1 d . . .
C14 C 0.26387(9) 0.19736(17) -0.1725(2) 0.0407(9) Uani 1 1 d . . .
C15 C 0.22967(9) 0.22497(16) -0.2306(2) 0.0455(10) Uani 1 1 d . . .
H15 H 0.2249 0.2610 -0.2291 0.055 Uiso 1 1 calc R . .
C16 C 0.20476(10) 0.18965(16) -0.2894(2) 0.0453(10) Uani 1 1 d . . .
H16 H 0.1796 0.1974 -0.3351 0.054 Uiso 1 1 calc R . .
C17 C 0.22263(9) 0.13998(16) -0.2712(2) 0.0416(10) Uani 1 1 d . . .
C18 C 0.20712(9) 0.09442(16) -0.3142(2) 0.0414(10) Uani 1 1 d . . .
C19 C 0.21937(9) 0.04360(16) -0.2793(2) 0.0395(9) Uani 1 1 d . . .
C20 C 0.24185(9) 0.02678(14) -0.1901(2) 0.0426(10) Uani 1 1 d . . .
H20 H 0.2547 0.0483 -0.1392 0.051 Uiso 1 1 calc R . .
C21 C 0.55833(9) 0.13700(18) 0.4182(2) 0.0468(10) Uani 1 1 d . . .
C22 C 0.56730(10) 0.14033(17) 0.5123(3) 0.0470(10) Uani 1 1 d . . .
C23 C 0.58781(10) 0.18120(19) 0.5634(3) 0.0530(11) Uani 1 1 d . . .
C24 C 0.59898(10) 0.2218(2) 0.5213(3) 0.0612(12) Uani 1 1 d . . .
C25 C 0.59115(11) 0.22120(19) 0.4296(3) 0.0549(11) Uani 1 1 d . . .
C26 C 0.57151(10) 0.17969(19) 0.3786(3) 0.0517(11) Uani 1 1 d . . .
C27 C 0.42759(9) 0.24187(16) 0.1894(2) 0.0425(10) Uani 1 1 d . . .
C28 C 0.46453(10) 0.2676(2) 0.1959(3) 0.0555(12) Uani 1 1 d . . .
C29 C 0.47157(11) 0.3174(2) 0.2244(3) 0.0598(12) Uani 1 1 d . . .
C30 C 0.44225(14) 0.3460(2) 0.2439(3) 0.0741(14) Uani 1 1 d . . .
C31 C 0.40498(12) 0.32242(19) 0.2400(3) 0.0575(12) Uani 1 1 d . . .
C32 C 0.39847(10) 0.27211(17) 0.2114(2) 0.0462(10) Uani 1 1 d . . .
C33 C 0.29866(9) 0.27649(17) -0.0960(2) 0.0424(10) Uani 1 1 d . . .
C34 C 0.29589(10) 0.30365(18) -0.0202(3) 0.0473(11) Uani 1 1 d . . .
C35 C 0.29883(11) 0.3581(2) -0.0142(3) 0.0584(12) Uani 1 1 d . . .
C36 C 0.30539(13) 0.3841(2) -0.0839(4) 0.0659(13) Uani 1 1 d . . .
C37 C 0.30681(12) 0.3594(2) -0.1611(3) 0.0597(12) Uani 1 1 d . . .
C38 C 0.30412(10) 0.30669(19) -0.1671(3) 0.0510(11) Uani 1 1 d . . .
C39 C 0.17323(10) 0.09951(16) -0.4009(2) 0.0487(11) Uani 1 1 d . . .
C40 C 0.17879(13) 0.12450(19) -0.4773(3) 0.0608(12) Uani 1 1 d . . .
C41 C 0.14707(16) 0.1310(2) -0.5579(3) 0.0758(15) Uani 1 1 d . . .
C42 C 0.10972(16) 0.1120(2) -0.5665(3) 0.0744(15) Uani 1 1 d . . .
C43 C 0.10258(12) 0.0863(2) -0.4947(4) 0.0769(15) Uani 1 1 d . . .
C44 C 0.13420(11) 0.08022(17) -0.4144(3) 0.0505(11) Uani 1 1 d . . .
C1A C 0.3289(5) 0.0000 0.0950(15) 0.197(10) Uani 1 2 d S . .
C2A C 0.2915(7) 0.0000 0.0915(8) 0.180(6) Uani 1 2 d S . .
C1B C 0.5000 0.2414(3) 0.5000 0.0520(16) Uani 1 2 d S . .
C2B C 0.5000 0.3012(4) 0.5000 0.090(3) Uani 1 2 d S . .
F1 F 0.55435(6) 0.10249(10) 0.55667(14) 0.0619(7) Uani 1 1 d . . .
F2 F 0.59510(6) 0.18129(11) 0.65502(14) 0.0720(8) Uani 1 1 d . . .
F3 F 0.61844(7) 0.26290(12) 0.57185(19) 0.0918(9) Uani 1 1 d . . .
F4 F 0.60333(7) 0.26097(11) 0.38648(18) 0.0819(8) Uani 1 1 d . . .
F5 F 0.56540(6) 0.17987(10) 0.28739(14) 0.0634(7) Uani 1 1 d . . .
F6 F 0.49373(6) 0.24203(10) 0.17401(15) 0.0666(7) Uani 1 1 d . . .
F7 F 0.50731(7) 0.34084(11) 0.2285(2) 0.0924(9) Uani 1 1 d . . .
F8 F 0.44867(8) 0.39567(11) 0.2711(2) 0.1014(10) Uani 1 1 d . . .
F9 F 0.37618(7) 0.34975(10) 0.26003(18) 0.0762(8) Uani 1 1 d . . .
F10 F 0.36213(5) 0.25106(9) 0.20799(13) 0.0506(6) Uani 1 1 d . . .
F11 F 0.28981(5) 0.27780(9) 0.04912(14) 0.0552(6) Uani 1 1 d . . .
F12 F 0.29514(8) 0.38139(10) 0.06077(17) 0.0771(8) Uani 1 1 d . . .
F13 F 0.30804(9) 0.43661(12) -0.0801(2) 0.0920(9) Uani 1 1 d . . .
F14 F 0.31297(8) 0.38682(11) -0.2310(2) 0.0872(8) Uani 1 1 d . . .
F15 F 0.30832(6) 0.28354(9) -0.24135(15) 0.0610(6) Uani 1 1 d . . .
F16 F 0.21619(7) 0.14337(11) -0.47098(15) 0.0755(8) Uani 1 1 d . . .
F17 F 0.15534(9) 0.15456(12) -0.62869(16) 0.1018(11) Uani 1 1 d . . .
F18 F 0.07907(9) 0.11768(13) -0.64495(19) 0.1280(13) Uani 1 1 d . . .
F19 F 0.06569(7) 0.06773(12) -0.5025(2) 0.1094(11) Uani 1 1 d . . .
F20 F 0.12662(6) 0.05497(9) -0.34458(17) 0.0629(7) Uani 1 1 d . . .
F1A F 0.2821(3) 0.0000 0.1811(6) 0.245(4) Uani 1 2 d S . .
F2A F 0.26584(19) 0.0427(2) 0.0536(4) 0.211(3) Uani 1 1 d . . .
F1B F 0.4614(3) 0.3193(4) 0.4558(8) 0.108(4) Uani 0.50 1 d P . .
F2B F 0.4813(2) 0.3177(3) 0.5633(7) 0.105(3) Uani 0.50 1 d P . .
F3B F 0.4848(6) 0.3260(4) 0.4269(8) 0.166(6) Uani 0.50 1 d P . .
N1 N 0.52822(12) 0.0000 0.3523(3) 0.0550(13) Uani 1 2 d S . .
H1A H 0.5032 0.0000 0.3137 0.066 Uiso 1 2 calc SR . .
N2 N 0.47917(8) 0.14939(14) 0.27445(19) 0.0482(9) Uani 1 1 d . . .
H2 H 0.4840 0.1750 0.3141 0.058 Uiso 1 1 calc R . .
N3 N 0.35980(7) 0.21289(13) 0.02648(17) 0.0415(8) Uani 1 1 d . . .
H3 H 0.3666 0.2456 0.0257 0.050 Uiso 1 1 calc R . .
N4 N 0.25872(7) 0.14615(13) -0.19708(17) 0.0413(8) Uani 1 1 d . . .
H4 H 0.2755 0.1211 -0.1704 0.050 Uiso 1 1 calc R . .
N5 N 0.20614(11) 0.0000 -0.3297(3) 0.0456(12) Uani 1 2 d S . .
H5A H 0.1909 0.0000 -0.3877 0.055 Uiso 1 2 calc SR . .
O1A O 0.3279(3) 0.0000 0.0052(7) 0.155(3) Uani 1 2 d S . .
O2A O 0.3581(4) 0.0000 0.1597(7) 0.295(8) Uani 1 2 d S . .
O1B O 0.49075(7) 0.22176(13) 0.42278(19) 0.0645(9) Uani 1 1 d . . .
O1W O 0.4361(2) 0.0000 0.3064(6) 0.176(3) 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'
O O 0.0106 0.0060 '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'
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
C1 C1 C2 109.2(2) 6 . ?
C1 C1 H1 125.4 6 . ?
C2 C1 H1 125.4 . . ?
C3 C2 N1 125.5(3) . . ?
C3 C2 C1 130.0(3) . . ?
N1 C2 C1 104.4(4) . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 C21 118.8(3) . . ?
C4 C3 C21 119.6(4) . . ?
N2 C4 C5 106.2(3) . . ?
N2 C4 C3 124.0(3) . . ?
C5 C4 C3 129.7(4) . . ?
C6 C5 C4 109.3(4) . . ?
C6 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
C5 C6 C7 108.9(4) . . ?
C5 C6 H6 125.6 . . ?
C7 C6 H6 125.6 . . ?
N2 C7 C6 106.0(3) . . ?
N2 C7 C8 124.5(4) . . ?
C6 C7 C8 129.3(3) . . ?
C9 C8 C7 117.5(4) . . ?
C9 C8 C27 120.5(3) . . ?
C7 C8 C27 122.0(3) . . ?
N3 C9 C8 122.7(4) . . ?
N3 C9 C10 106.6(3) . . ?
C8 C9 C10 130.6(4) . . ?
C11 C10 C9 107.9(4) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
C10 C11 C12 108.7(3) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
N3 C12 C13 122.0(4) . . ?
N3 C12 C11 105.8(3) . . ?
C13 C12 C11 132.1(3) . . ?
C12 C13 C14 123.5(4) . . ?
C12 C13 C33 118.8(3) . . ?
C14 C13 C33 117.7(3) . . ?
N4 C14 C13 127.5(3) . . ?
N4 C14 C15 107.6(3) . . ?
C13 C14 C15 124.9(4) . . ?
C16 C15 C14 107.3(4) . . ?
C16 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
C15 C16 C17 109.3(3) . . ?
C15 C16 H16 125.3 . . ?
C17 C16 H16 125.3 . . ?
C18 C17 N4 126.7(3) . . ?
C18 C17 C16 127.3(3) . . ?
N4 C17 C16 106.0(3) . . ?
C17 C18 C19 125.7(3) . . ?
C17 C18 C39 115.7(3) . . ?
C19 C18 C39 118.4(3) . . ?
N5 C19 C20 106.1(3) . . ?
N5 C19 C18 122.8(3) . . ?
C20 C19 C18 130.7(3) . . ?
C20 C20 C19 108.0(2) 6 . ?
C20 C20 H20 126.0 6 . ?
C19 C20 H20 126.0 . . ?
C22 C21 C26 114.1(4) . . ?
C22 C21 C3 124.8(4) . . ?
C26 C21 C3 121.0(3) . . ?
F1 C22 C23 117.6(3) . . ?
F1 C22 C21 118.9(4) . . ?
C23 C22 C21 123.4(4) . . ?
F2 C23 C24 120.7(4) . . ?
F2 C23 C22 119.4(4) . . ?
C24 C23 C22 119.9(4) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 F3 120.4(5) . . ?
C23 C24 F3 119.8(4) . . ?
C24 C25 F4 120.6(4) . . ?
C24 C25 C26 120.3(4) . . ?
F4 C25 C26 119.1(4) . . ?
F5 C26 C25 118.3(4) . . ?
F5 C26 C21 119.1(4) . . ?
C25 C26 C21 122.5(4) . . ?
C32 C27 C28 114.8(4) . . ?
C32 C27 C8 122.1(3) . . ?
C28 C27 C8 122.9(4) . . ?
F6 C28 C29 118.7(4) . . ?
F6 C28 C27 118.9(4) . . ?
C29 C28 C27 122.4(4) . . ?
F7 C29 C28 120.4(4) . . ?
F7 C29 C30 118.2(5) . . ?
C28 C29 C30 121.2(4) . . ?
F8 C30 C29 121.8(4) . . ?
F8 C30 C31 119.1(5) . . ?
C29 C30 C31 119.1(5) . . ?
F9 C31 C32 121.4(3) . . ?
F9 C31 C30 119.8(4) . . ?
C32 C31 C30 118.8(4) . . ?
F10 C32 C31 116.8(3) . . ?
F10 C32 C27 119.6(4) . . ?
C31 C32 C27 123.6(3) . . ?
C34 C33 C38 115.6(4) . . ?
C34 C33 C13 121.9(4) . . ?
C38 C33 C13 122.5(4) . . ?
F11 C34 C33 119.2(4) . . ?
F11 C34 C35 118.4(4) . . ?
C33 C34 C35 122.5(4) . . ?
F12 C35 C36 123.0(5) . . ?
F12 C35 C34 118.7(4) . . ?
C36 C35 C34 118.3(4) . . ?
C35 C36 C37 121.4(5) . . ?
C35 C36 F13 119.5(5) . . ?
C37 C36 F13 119.0(5) . . ?
F14 C37 C36 120.0(4) . . ?
F14 C37 C38 119.5(4) . . ?
C36 C37 C38 120.4(4) . . ?
F15 C38 C37 118.7(4) . . ?
F15 C38 C33 119.5(4) . . ?
C37 C38 C33 121.7(4) . . ?
C44 C39 C40 115.0(3) . . ?
C44 C39 C18 123.8(4) . . ?
C40 C39 C18 121.2(3) . . ?
F16 C40 C41 119.2(4) . . ?
F16 C40 C39 119.0(3) . . ?
C41 C40 C39 121.8(4) . . ?
C42 C41 F17 121.6(4) . . ?
C42 C41 C40 120.4(5) . . ?
F17 C41 C40 117.9(5) . . ?
F18 C42 C41 120.5(5) . . ?
F18 C42 C43 119.0(5) . . ?
C41 C42 C43 120.5(4) . . ?
F19 C43 C44 120.3(5) . . ?
F19 C43 C42 120.8(4) . . ?
C44 C43 C42 118.9(4) . . ?
F20 C44 C43 118.1(4) . . ?
F20 C44 C39 118.5(3) . . ?
C43 C44 C39 123.4(5) . . ?
O2A C1A C2A 129(3) . . ?
O2A C1A O1A 127(2) . . ?
C2A C1A O1A 104.8(13) . . ?
C1A C2A F2A 120.6(10) . 6 ?
C1A C2A F2A 120.6(10) . . ?
F2A C2A F2A 102.2(13) 6 . ?
C1A C2A F1A 117.9(15) . . ?
F2A C2A F1A 95.0(11) 6 . ?
F2A C2A F1A 95.0(11) . . ?
O1B C1B O1B 131.5(7) . 2_656 ?
O1B C1B C2B 114.3(3) . . ?
O1B C1B C2B 114.3(3) 2_656 . ?
F3B C2B F3B 118.5(13) 2_656 . ?
F3B C2B F1B 109.5(10) 2_656 . ?
F3B C2B F1B 46.9(9) . . ?
F3B C2B F1B 46.9(9) 2_656 2_656 ?
F3B C2B F1B 109.5(10) . 2_656 ?
F1B C2B F1B 140.0(12) . 2_656 ?
F3B C2B F2B 51.3(9) 2_656 . ?
F3B C2B F2B 108.2(10) . . ?
F1B C2B F2B 69.5(5) . . ?
F1B C2B F2B 98.1(6) 2_656 . ?
F3B C2B F2B 108.2(10) 2_656 2_656 ?
F3B C2B F2B 51.3(9) . 2_656 ?
F1B C2B F2B 98.1(6) . 2_656 ?
F1B C2B F2B 69.5(5) 2_656 2_656 ?
F2B C2B F2B 144.4(11) . 2_656 ?
F3B C2B C1B 120.8(6) 2_656 . ?
F3B C2B C1B 120.8(6) . . ?
F1B C2B C1B 110.0(6) . . ?
F1B C2B C1B 110.0(6) 2_656 . ?
F2B C2B C1B 107.8(5) . . ?
F2B C2B C1B 107.8(5) 2_656 . ?
F3B F1B C2B 60.8(9) . . ?
F3B F2B C2B 58.1(8) 2_656 . ?
F1B F3B F2B 142.9(17) . 2_656 ?
F1B F3B C2B 72.3(12) . . ?
F2B F3B C2B 70.6(8) 2_656 . ?
C2 N1 C2 112.8(4) . 6 ?
C2 N1 H1A 123.6 . . ?
C2 N1 H1A 123.6 6 . ?
C4 N2 C7 109.5(3) . . ?
C4 N2 H2 125.2 . . ?
C7 N2 H2 125.2 . . ?
C9 N3 C12 110.9(3) . . ?
C9 N3 H3 124.6 . . ?
C12 N3 H3 124.6 . . ?
C14 N4 C17 109.7(3) . . ?
C14 N4 H4 125.2 . . ?
C17 N4 H4 125.2 . . ?
C19 N5 C19 111.8(4) . 6 ?
C19 N5 H5A 124.1 . . ?
C19 N5 H5A 124.1 6 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.360(8) 6 ?
C1 C2 1.446(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(5) . ?
C2 N1 1.388(4) . ?
C3 C4 1.427(5) . ?
C3 C21 1.452(5) . ?
C4 N2 1.361(5) . ?
C4 C5 1.414(5) . ?
C5 C6 1.326(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(6) . ?
C6 H6 0.9500 . ?
C7 N2 1.392(4) . ?
C7 C8 1.436(5) . ?
C8 C9 1.414(4) . ?
C8 C27 1.453(6) . ?
C9 N3 1.370(4) . ?
C9 C10 1.420(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(6) . ?
C11 H11 0.9500 . ?
C12 N3 1.388(4) . ?
C12 C13 1.401(5) . ?
C13 C14 1.423(5) . ?
C13 C33 1.471(5) . ?
C14 N4 1.375(5) . ?
C14 C15 1.426(5) . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(5) . ?
C17 N4 1.406(4) . ?
C18 C19 1.434(5) . ?
C18 C39 1.475(4) . ?
C19 N5 1.364(4) . ?
C19 C20 1.414(4) . ?
C20 C20 1.388(7) 6 ?
C20 H20 0.9500 . ?
C21 C22 1.383(5) . ?
C21 C26 1.406(6) . ?
C22 F1 1.349(4) . ?
C22 C23 1.374(6) . ?
C23 F2 1.350(4) . ?
C23 C24 1.355(6) . ?
C24 C25 1.350(6) . ?
C24 F3 1.362(5) . ?
C25 F4 1.362(5) . ?
C25 C26 1.376(6) . ?
C26 F5 1.352(4) . ?
C27 C32 1.398(5) . ?
C27 C28 1.414(5) . ?
C28 F6 1.336(4) . ?
C28 C29 1.359(6) . ?
C29 F7 1.358(4) . ?
C29 C30 1.363(6) . ?
C30 F8 1.348(5) . ?
C30 C31 1.409(6) . ?
C31 F9 1.334(5) . ?
C31 C32 1.371(6) . ?
C32 F10 1.354(4) . ?
C33 C34 1.390(5) . ?
C33 C38 1.406(5) . ?
C34 F11 1.331(4) . ?
C34 C35 1.414(6) . ?
C35 F12 1.344(5) . ?
C35 C36 1.345(6) . ?
C36 C37 1.363(6) . ?
C36 F13 1.364(5) . ?
C37 F14 1.360(5) . ?
C37 C38 1.369(6) . ?
C38 F15 1.338(4) . ?
C39 C44 1.389(5) . ?
C39 C40 1.407(6) . ?
C40 F16 1.355(5) . ?
C40 C41 1.379(5) . ?
C41 C42 1.347(7) . ?
C41 F17 1.355(5) . ?
C42 F18 1.337(4) . ?
C42 C43 1.377(7) . ?
C43 F19 1.331(5) . ?
C43 C44 1.373(5) . ?
C44 F20 1.352(5) . ?
C1A O2A 1.171(15) . ?
C1A C2A 1.28(2) . ?
C1A O1A 1.37(2) . ?
C2A F2A 1.421(11) 6 ?
C2A F2A 1.421(11) . ?
C2A F1A 1.513(17) . ?
C1B O1B 1.237(4) . ?
C1B O1B 1.237(4) 2_656 ?
C1B C2B 1.550(10) . ?
C2B F3B 1.256(12) 2_656 ?
C2B F3B 1.256(12) . ?
C2B F1B 1.371(10) . ?
C2B F1B 1.371(10) 2_656 ?
C2B F2B 1.395(9) . ?
C2B F2B 1.395(9) 2_656 ?
F1B F3B 1.050(19) . ?
F2B F3B 1.154(18) 2_656 ?
F3B F2B 1.154(18) 2_656 ?
N1 C2 1.388(4) 6 ?
N1 H1A 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 C19 1.364(4) 6 ?
N5 H5A 0.8800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 -0.025 -0.011 5646 1610 ' '
2 0.000 0.500 0.500 11 1 ' '
3 0.500 0.000 0.500 11 1 ' '
