#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:54:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180322 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/36/7153608.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_7153608
loop_
_publ_author_name
'Nakamura, Mitsunori'
'Kitatsuka, Manami'
'Takahashi, Kohtaro'
'Nagata, Toshi'
'Mori, Shigeki'
'Kuzuhara, Daiki'
'Okujima, Tetsuo'
'Yamada, Hiroko'
'Nakae, Takahiro'
'Uno, Hidemitsu'
_publ_section_title
;
 Yellow NIR dye: π-fused bisbenzoBODIPYs with electron-withdrawing
 groups.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1309
_journal_page_last               1317
_journal_paper_doi               10.1039/c3ob41996g
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C50 H36 B2 F12 N4'
_chemical_formula_sum            'C50 H36 B2 F12 N4'
_chemical_formula_weight         942.46
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.275(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.1240(5)
_cell_length_b                   23.4937(12)
_cell_length_c                   12.0150(7)
_cell_measurement_reflns_used    15536
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      3.77
_cell_volume                     2516.6(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29527
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     404
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0880P)²+0.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                3315
_reflns_number_total             4710
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3ob41996g.txt
_cod_data_source_block           20121218
_cod_database_code               7153608
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,1/2-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
F1 F 0.2560(3) -0.10592(8) 0.31141(18) 0.1251(7) Uani 1 1 d . . .
F2 F 0.4090(3) -0.08706(9) 0.14241(18) 0.1389(8) Uani 1 1 d . . .
F3 F 0.5430(3) 0.01325(9) 0.12548(17) 0.1358(8) Uani 1 1 d . . .
F4 F 0.5413(2) 0.09692(8) 0.28011(15) 0.1116(6) Uani 1 1 d . . .
F5 F 0.0492(2) 0.08468(11) 0.5660(2) 0.1445(10) Uani 1 1 d . A .
F6 F 0.1975(3) 0.02589(9) 0.69612(17) 0.1522(11) Uani 1 1 d . A .
N1 N 0.2692(3) 0.04338(9) 0.52025(19) 0.0847(7) Uani 1 1 d . A .
N2 N 0.2894(2) 0.12039(9) 0.66643(18) 0.0804(6) Uani 1 1 d . A .
C1 C 0.3228(4) -0.05545(13) 0.3028(3) 0.1037(10) Uani 1 1 d . . .
C2 C 0.4011(4) -0.04635(14) 0.2197(3) 0.1094(11) Uani 1 1 d . . .
C3 C 0.4724(4) 0.00538(15) 0.2118(3) 0.1064(10) Uani 1 1 d . . .
C4 C 0.4692(4) 0.04757(13) 0.2885(3) 0.0955(9) Uani 1 1 d . . .
C5 C 0.3905(3) 0.03983(12) 0.3743(2) 0.0867(8) Uani 1 1 d . . .
C6 C 0.3145(4) -0.01233(12) 0.3801(3) 0.0905(8) Uani 1 1 d . . .
C7 C 0.2413(3) -0.00762(12) 0.4725(2) 0.0878(8) Uani 1 1 d . . .
H7 H 0.1818 -0.0364 0.4966 0.105 Uiso 1 1 calc R . .
C8 C 0.3607(3) 0.07515(12) 0.4639(2) 0.0820(7) Uani 1 1 d . . .
C9 C 0.4116(3) 0.12779(11) 0.5049(2) 0.0781(7) Uani 1 1 d . . .
H9 H 0.4704 0.1496 0.4642 0.094 Uiso 1 1 calc R . .
C10 C 0.3796(3) 0.14980(11) 0.6038(2) 0.0736(7) Uani 1 1 d . . .
C11 C 0.4310(3) 0.19969(10) 0.6654(2) 0.0695(6) Uani 1 1 d . . .
C12 C 0.5278(4) 0.2500 0.6513(3) 0.0695(9) Uani 1 2 d S . .
H12 H 0.5631 0.2500 0.5781 0.083 Uiso 1 2 calc SR . .
C13 C 0.6576(4) 0.2500 0.7599(3) 0.0726(9) Uani 1 2 d S . .
H13A H 0.7211 0.2159 0.7591 0.087 Uiso 0.50 1 calc PR . .
H13B H 0.7211 0.2841 0.7591 0.087 Uiso 0.50 1 calc PR . .
C14 C 0.5940(4) 0.2500 0.8698(3) 0.0759(9) Uani 1 2 d S . .
H14A H 0.6306 0.2841 0.9158 0.091 Uiso 0.50 1 calc PR . .
H14B H 0.6306 0.2159 0.9158 0.091 Uiso 0.50 1 calc PR . .
C15 C 0.4185(4) 0.2500 0.8405(3) 0.0726(9) Uani 1 2 d S . .
H15 H 0.3724 0.2500 0.9090 0.087 Uiso 1 2 calc SR . .
C16 C 0.3756(3) 0.19919(10) 0.7637(2) 0.0716(6) Uani 1 1 d . A .
C17 C 0.2866(3) 0.15068(11) 0.7629(2) 0.0758(7) Uani 1 1 d D . .
C18 C 0.2057(10) 0.1322(4) 0.8504(8) 0.072(3) Uani 0.558(4) 1 d PDU A 1
C19 C 0.0522(5) 0.1261(2) 0.8264(4) 0.0755(13) Uani 0.558(4) 1 d PDU A 1
H19 H -0.0021 0.1280 0.7497 0.091 Uiso 0.558(4) 1 calc PR A 1
C20 C -0.0238(5) 0.1171(2) 0.9134(4) 0.0777(13) Uani 0.558(4) 1 d PDU A 1
H20 H -0.1299 0.1135 0.8946 0.093 Uiso 0.558(4) 1 calc PR A 1
C21 C 0.0502(11) 0.1132(5) 1.0280(8) 0.081(3) Uani 0.558(4) 1 d PDU A 1
C22 C 0.2060(5) 0.1218(2) 1.0486(4) 0.0803(14) Uani 0.558(4) 1 d PDU A 1
H22 H 0.2616 0.1212 1.1250 0.096 Uiso 0.558(4) 1 calc PR A 1
C23 C 0.2816(6) 0.1312(2) 0.9617(4) 0.0791(13) Uani 0.558(4) 1 d PDU A 1
H23 H 0.3870 0.1370 0.9795 0.095 Uiso 0.558(4) 1 calc PR A 1
C24 C -0.0419(13) 0.1013(6) 1.1204(10) 0.116(4) Uani 0.558(4) 1 d PDU A 1
C25 C -0.1193(11) 0.0433(4) 1.0915(10) 0.173(4) Uani 0.558(4) 1 d PDU A 1
H25A H -0.1786 0.0340 1.1482 0.260 Uiso 0.558(4) 1 calc PR A 1
H25B H -0.0431 0.0138 1.0922 0.260 Uiso 0.558(4) 1 calc PR A 1
H25C H -0.1854 0.0451 1.0158 0.260 Uiso 0.558(4) 1 calc PR A 1
C26 C -0.1619(9) 0.1495(3) 1.1213(6) 0.110(2) Uani 0.558(4) 1 d PDU A 1
H26A H -0.2207 0.1405 1.1784 0.165 Uiso 0.558(4) 1 calc PR A 1
H26B H -0.2288 0.1520 1.0460 0.165 Uiso 0.558(4) 1 calc PR A 1
H26C H -0.1108 0.1860 1.1400 0.165 Uiso 0.558(4) 1 calc PR A 1
C27 C 0.0615(10) 0.0910(7) 1.2327(7) 0.190(6) Uani 0.558(4) 1 d PDU A 1
H27A H 0.0027 0.0820 1.2899 0.286 Uiso 0.558(4) 1 calc PR A 1
H27B H 0.1218 0.1251 1.2560 0.286 Uiso 0.558(4) 1 calc PR A 1
H27C H 0.1279 0.0589 1.2261 0.286 Uiso 0.558(4) 1 calc PR A 1
C18A C 0.1962(14) 0.1410(5) 0.8519(10) 0.080(4) Uani 0.442(4) 1 d PDU A 2
C19A C 0.2064(9) 0.0901(3) 0.9112(6) 0.113(3) Uani 0.442(4) 1 d PDU A 2
H19A H 0.2667 0.0603 0.8916 0.136 Uiso 0.442(4) 1 calc PR A 2
C20A C 0.1315(10) 0.0815(3) 0.9979(6) 0.114(3) Uani 0.442(4) 1 d PDU A 2
H20A H 0.1427 0.0464 1.0380 0.137 Uiso 0.442(4) 1 calc PR A 2
C21A C 0.0407(16) 0.1230(6) 1.0273(11) 0.091(4) Uani 0.442(4) 1 d PDU A 2
C22A C 0.0290(8) 0.1743(4) 0.9692(6) 0.109(3) Uani 0.442(4) 1 d PDU A 2
H22A H -0.0320 0.2037 0.9891 0.131 Uiso 0.442(4) 1 calc PR A 2
C23A C 0.1051(8) 0.1831(3) 0.8824(5) 0.098(2) Uani 0.442(4) 1 d PDU A 2
H23A H 0.0948 0.2185 0.8431 0.118 Uiso 0.442(4) 1 calc PR A 2
C24A C -0.0272(17) 0.1130(7) 1.1293(12) 0.113(5) Uani 0.442(4) 1 d PDU A 2
C25A C 0.0373(14) 0.1543(4) 1.2225(7) 0.144(4) Uani 0.442(4) 1 d PDU A 2
H25D H -0.0082 0.1478 1.2883 0.216 Uiso 0.442(4) 1 calc PR A 2
H25E H 0.0161 0.1933 1.1948 0.216 Uiso 0.442(4) 1 calc PR A 2
H25F H 0.1461 0.1488 1.2451 0.216 Uiso 0.442(4) 1 calc PR A 2
C26A C 0.0041(16) 0.0546(5) 1.1800(9) 0.141(4) Uani 0.442(4) 1 d PDU A 2
H26D H -0.0418 0.0509 1.2463 0.212 Uiso 0.442(4) 1 calc PR A 2
H26E H 0.1127 0.0490 1.2036 0.212 Uiso 0.442(4) 1 calc PR A 2
H26F H -0.0382 0.0259 1.1231 0.212 Uiso 0.442(4) 1 calc PR A 2
C27A C -0.1979(10) 0.1048(7) 1.0887(8) 0.139(4) Uani 0.442(4) 1 d PDU A 2
H27D H -0.2434 0.0993 1.1548 0.208 Uiso 0.442(4) 1 calc PR A 2
H27E H -0.2174 0.0713 1.0391 0.208 Uiso 0.442(4) 1 calc PR A 2
H27F H -0.2413 0.1386 1.0463 0.208 Uiso 0.442(4) 1 calc PR A 2
B1 B 0.1956(5) 0.06748(18) 0.6170(3) 0.1010(12) 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 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0090 0.0039
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C7 N1 C8 110.6(3) yes . .
C7 N1 B1 125.0(3) yes . .
C8 N1 B1 124.1(3) yes . .
C10 N2 C17 108.5(2) yes . .
C10 N2 B1 121.6(3) yes . .
C17 N2 B1 129.3(3) yes . .
F1 C1 C2 120.7(3) yes . .
F1 C1 C6 120.1(4) yes . .
C2 C1 C6 119.2(3) yes . .
F2 C2 C1 120.5(3) yes . .
F2 C2 C3 118.7(4) yes . .
C1 C2 C3 120.8(4) yes . .
F3 C3 C2 118.7(3) yes . .
F3 C3 C4 120.4(4) yes . .
C2 C3 C4 120.9(4) yes . .
F4 C4 C3 119.7(4) yes . .
F4 C4 C5 120.4(3) yes . .
C3 C4 C5 119.9(3) yes . .
C4 C5 C6 119.1(3) yes . .
C4 C5 C8 134.0(3) yes . .
C6 C5 C8 106.9(3) yes . .
C1 C6 C5 120.1(4) yes . .
C1 C6 C7 133.1(3) yes . .
C5 C6 C7 106.7(3) yes . .
N1 C7 C6 109.3(3) yes . .
N1 C8 C5 106.5(3) yes . .
N1 C8 C9 119.9(3) yes . .
C5 C8 C9 133.4(3) yes . .
C8 C9 C10 121.8(3) yes . .
N2 C10 C9 122.0(3) yes . .
N2 C10 C11 107.1(3) yes . .
C9 C10 C11 130.8(3) yes . .
C10 C11 C12 136.9(3) yes . .
C10 C11 C16 107.4(3) yes . .
C12 C11 C16 115.6(3) yes . .
C11 C12 C11 103.4(3) yes . 4_555
C11 C12 C13 105.3(2) yes . .
C11 C12 C13 105.3(2) yes 4_555 .
C12 C13 C14 110.9(3) yes . .
C13 C14 C15 111.0(3) yes . .
C14 C15 C16 104.9(3) yes . .
C14 C15 C16 104.9(3) yes . 4_555
C16 C15 C16 104.6(3) yes . 4_555
C11 C16 C15 115.0(3) yes . .
C11 C16 C17 108.6(3) yes . .
C15 C16 C17 136.4(3) yes . .
N2 C17 C16 108.4(3) yes . .
N2 C17 C18 123.7(5) yes . .
N2 C17 C18A 129.7(5) yes . .
C16 C17 C18 127.9(5) yes . .
C16 C17 C18A 121.7(5) yes . .
C17 C18 C19 121.5(7) yes . .
C17 C18 C23 118.4(7) yes . .
C19 C18 C23 119.0(8) yes . .
C18 C19 C20 120.5(6) yes . .
C19 C20 C21 122.4(6) yes . .
C20 C21 C22 115.0(8) yes . .
C20 C21 C24 119.5(8) yes . .
C22 C21 C24 125.5(8) yes . .
C21 C22 C23 122.5(6) yes . .
C18 C23 C22 120.6(6) yes . .
C21 C24 C25 106.8(10) yes . .
C21 C24 C26 111.0(9) yes . .
C21 C24 C27 110.0(9) yes . .
C25 C24 C26 110.6(9) yes . .
C25 C24 C27 103.4(11) yes . .
C26 C24 C27 114.6(10) yes . .
F5 B1 F6 112.4(4) yes . .
F5 B1 N1 107.3(3) yes . .
F5 B1 N2 109.4(3) yes . .
F6 B1 N1 108.4(3) yes . .
F6 B1 N2 112.5(3) yes . .
N1 B1 N2 106.6(3) yes . .
C17 C18A C19A 120.7(10) yes . .
C17 C18A C23A 121.9(9) yes . .
C19A C18A C23A 117.3(11) yes . .
C18A C19A C20A 121.7(9) yes . .
C19A C20A C21A 121.0(9) yes . .
C20A C21A C22A 118.3(12) yes . .
C20A C21A C24A 118.3(12) yes . .
C22A C21A C24A 123.1(13) yes . .
C21A C22A C23A 120.9(10) yes . .
C18A C23A C22A 120.9(9) yes . .
C21A C24A C25A 110.0(12) yes . .
C21A C24A C26A 113.4(13) yes . .
C21A C24A C27A 108.9(11) yes . .
C25A C24A C26A 106.1(10) yes . .
C25A C24A C27A 121.7(13) yes . .
C26A C24A C27A 96.1(12) yes . .
N1 C7 H7 125.372 no . .
C6 C7 H7 125.367 no . .
C8 C9 H9 119.082 no . .
C10 C9 H9 119.084 no . .
C11 C12 H12 113.902 no . .
C11 C12 H12 113.902 no 4_555 .
C13 C12 H12 113.936 no . .
C12 C13 H13A 109.430 no . .
C12 C13 H13A 109.430 no . 4_555
C12 C13 H13B 109.430 no . .
C12 C13 H13B 109.430 no . 4_555
C14 C13 H13A 109.504 no . .
C14 C13 H13A 109.504 no . 4_555
C14 C13 H13B 109.504 no . .
C14 C13 H13B 109.504 no . 4_555
H13A C13 H13A 108.062 no . 4_555
H13A C13 H13B 108.062 no . .
H13A C13 H13B 108.062 no 4_555 4_555
H13B C13 H13B 108.062 no . 4_555
C13 C14 H14A 109.440 no . .
C13 C14 H14A 109.440 no . 4_555
C13 C14 H14B 109.440 no . .
C13 C14 H14B 109.440 no . 4_555
C15 C14 H14A 109.442 no . .
C15 C14 H14A 109.442 no . 4_555
C15 C14 H14B 109.442 no . .
C15 C14 H14B 109.442 no . 4_555
H14A C14 H14A 108.005 no . 4_555
H14A C14 H14B 108.005 no . .
H14A C14 H14B 108.005 no 4_555 4_555
H14B C14 H14B 108.005 no . 4_555
C14 C15 H15 113.824 no . .
C16 C15 H15 113.779 no . .
C16 C15 H15 113.779 no 4_555 .
C18 C19 H19 119.772 no . .
C20 C19 H19 119.776 no . .
C19 C20 H20 118.797 no . .
C21 C20 H20 118.797 no . .
C21 C22 H22 118.756 no . .
C23 C22 H22 118.762 no . .
C18 C23 H23 119.699 no . .
C22 C23 H23 119.697 no . .
C24 C25 H25A 109.459 no . .
C24 C25 H25B 109.467 no . .
C24 C25 H25C 109.474 no . .
H25A C25 H25B 109.484 no . .
H25A C25 H25C 109.470 no . .
H25B C25 H25C 109.474 no . .
C24 C26 H26A 109.464 no . .
C24 C26 H26B 109.468 no . .
C24 C26 H26C 109.473 no . .
H26A C26 H26B 109.469 no . .
H26A C26 H26C 109.483 no . .
H26B C26 H26C 109.470 no . .
C18A C19A H19A 119.150 no . .
C20A C19A H19A 119.143 no . .
C19A C20A H20A 119.517 no . .
C21A C20A H20A 119.520 no . .
C21A C22A H22A 119.564 no . .
C23A C22A H22A 119.563 no . .
C18A C23A H23A 119.556 no . .
C22A C23A H23A 119.563 no . .
C24A C25A H25D 109.463 no . .
C24A C25A H25E 109.473 no . .
C24A C25A H25F 109.466 no . .
H25D C25A H25E 109.476 no . .
H25D C25A H25F 109.464 no . .
H25E C25A H25F 109.485 no . .
C24A C26A H26D 109.469 no . .
C24A C26A H26E 109.471 no . .
C24A C26A H26F 109.464 no . .
H26D C26A H26E 109.478 no . .
H26D C26A H26F 109.469 no . .
H26E C26A H26F 109.477 no . .
C24A C27A H27D 109.469 no . .
C24A C27A H27E 109.470 no . .
C24A C27A H27F 109.471 no . .
H27D C27A H27E 109.473 no . .
H27D C27A H27F 109.470 no . .
H27E C27A H27F 109.474 no . .
C24 C27 H27A 109.470 no . .
C24 C27 H27B 109.473 no . .
C24 C27 H27C 109.469 no . .
H27A C27 H27B 109.475 no . .
H27A C27 H27C 109.473 no . .
H27B C27 H27C 109.467 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
F1 C1 1.347(4) yes .
F2 C2 1.345(5) yes .
F3 C3 1.345(5) yes .
F4 C4 1.347(4) yes .
F5 B1 1.406(5) yes .
F6 B1 1.361(5) yes .
N1 C7 1.329(4) yes .
N1 C8 1.397(4) yes .
N1 B1 1.566(6) yes .
N2 C10 1.409(4) yes .
N2 C17 1.365(4) yes .
N2 B1 1.554(5) yes .
C1 C2 1.363(6) yes .
C1 C6 1.387(5) yes .
C2 C3 1.391(5) yes .
C3 C4 1.358(5) yes .
C4 C5 1.387(5) yes .
C5 C6 1.417(5) yes .
C5 C8 1.431(5) yes .
C6 C7 1.417(5) yes .
C8 C9 1.375(4) yes .
C9 C10 1.382(4) yes .
C10 C11 1.412(4) yes .
C11 C12 1.506(4) yes .
C11 C16 1.381(4) yes .
C12 C13 1.565(5) yes .
C13 C14 1.551(6) yes .
C14 C15 1.565(5) yes .
C15 C16 1.509(3) yes .
C15 C16 1.509(3) yes 4_555
C16 C17 1.398(4) yes .
C17 C18 1.473(11) yes .
C17 C18A 1.501(14) yes .
C18 C19 1.376(11) yes .
C18 C23 1.368(10) yes .
C19 C20 1.388(8) yes .
C20 C21 1.402(10) yes .
C21 C22 1.404(12) yes .
C21 C24 1.554(18) yes .
C22 C23 1.386(8) yes .
C24 C25 1.541(16) yes .
C24 C26 1.577(15) yes .
C24 C27 1.493(14) yes .
C18A C19A 1.384(14) yes .
C18A C23A 1.392(16) yes .
C19A C20A 1.377(13) yes .
C20A C21A 1.373(17) yes .
C21A C22A 1.385(16) yes .
C21A C24A 1.50(3) yes .
C22A C23A 1.386(11) yes .
C24A C25A 1.505(17) yes .
C24A C26A 1.502(19) yes .
C24A C27A 1.542(17) yes .
C7 H7 0.950 no .
C9 H9 0.950 no .
C12 H12 0.999 no .
C13 H13A 0.990 no .
C13 H13A 0.990 no 4_555
C13 H13B 0.990 no .
C13 H13B 0.990 no 4_555
C14 H14A 0.990 no .
C14 H14A 0.990 no 4_555
C14 H14B 0.990 no .
C14 H14B 0.990 no 4_555
C15 H15 1.000 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C25 H25A 0.980 no .
C25 H25B 0.980 no .
C25 H25C 0.980 no .
C26 H26A 0.980 no .
C26 H26B 0.980 no .
C26 H26C 0.980 no .
C19A H19A 0.950 no .
C20A H20A 0.950 no .
C22A H22A 0.950 no .
C23A H23A 0.950 no .
C25A H25D 0.980 no .
C25A H25E 0.980 no .
C25A H25F 0.980 no .
C26A H26D 0.980 no .
C26A H26E 0.980 no .
C26A H26F 0.980 no .
C27A H27D 0.980 no .
C27A H27E 0.980 no .
C27A H27F 0.980 no .
C27 H27A 0.980 no .
C27 H27B 0.980 no .
C27 H27C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
F1 F2 2.734(4) no .
F1 C7 3.035(4) no .
F2 F3 2.682(4) no .
F3 F4 2.707(3) no .
F4 C8 3.067(4) no .
F4 C9 3.253(4) no .
F5 C7 3.142(4) no .
F5 C8 3.333(4) no .
F5 C10 3.324(4) no .
F5 C17 3.243(4) no .
F5 C18 3.591(9) no .
F5 C19 3.271(6) no .
F6 C7 2.907(4) no .
F6 C17 3.102(4) no .
F6 C18 3.101(11) no .
F6 C19 3.260(6) no .
F6 C18A 3.290(13) no .
F6 C19A 2.978(8) no .
N1 C10 2.801(4) no .
N2 C8 2.854(4) no .
N2 C19 3.188(6) no .
N2 C23 3.572(6) no .
N2 C19A 3.268(9) no .
C1 C4 2.787(5) no .
C2 C5 2.763(5) no .
C3 C6 2.752(6) no .
C4 C7 3.584(5) no .
C4 C9 3.342(5) no .
C7 C9 3.525(4) no .
C9 C12 3.416(3) no .
C9 C17 3.563(4) no .
C9 B1 2.971(6) no .
C11 C14 2.844(4) no .
C11 C16 2.748(4) no 4_555
C12 C15 2.669(6) no .
C12 C16 2.444(5) no 4_555
C13 C16 2.846(5) no .
C13 C16 2.846(5) no 4_555
C15 C17 2.699(3) no 4_555
C15 C18 3.398(11) no .
C15 C18 3.398(11) no 4_555
C15 C23 3.499(6) no .
C15 C23 3.499(6) no 4_555
C15 C18A 3.288(13) no .
C15 C18A 3.288(13) no 4_555
C15 C23A 3.393(9) no .
C15 C23A 3.393(9) no 4_555
C16 C23 3.133(6) no .
C16 C23A 3.125(8) no .
C18 C21 2.837(15) no .
C18 B1 3.175(11) no .
C19 C22 2.741(7) no .
C19 B1 3.367(7) no .
C20 C23 2.743(7) no .
C20 C25 3.024(13) no .
C20 C26 3.122(10) no .
C22 C27 2.898(12) no .
B1 C18A 3.309(13) no .
B1 C19A 3.556(9) no .
C18A C21A 2.81(2) no .
C19A C22A 2.738(12) no .
C20A C23A 2.747(11) no .
C20A C25A 3.454(13) no .
C20A C26A 2.760(16) no .
C20A C27A 3.451(14) no .
C22A C22A 3.559(13) no 4_555
C22A C25A 3.064(12) no .
C22A C27A 3.205(15) no .
C23A C23A 3.141(12) no 4_555
F1 F5 3.453(4) no 3_556
F1 C9 3.389(4) no 3_656
F1 C10 3.423(4) no 3_656
F1 C11 3.570(4) no 3_656
F1 C19 2.982(5) no 3_556
F1 C20 3.069(5) no 3_556
F2 N2 3.282(3) no 3_656
F2 C10 3.562(4) no 3_656
F2 C16 3.336(4) no 3_656
F2 C17 3.146(4) no 3_656
F2 C20 3.507(6) no 3_556
F2 C23 3.480(6) no 3_656
F2 C25 3.576(10) no 3_556
F2 C27A 3.053(9) no 3_556
F3 F3 3.015(3) no 3_655
F3 F6 2.981(3) no 3_656
F3 C25 3.270(11) no 1_654
F3 C19A 3.427(9) no 3_656
F3 C27A 3.295(13) no 1_654
F5 F1 3.453(4) no 3_556
F5 C7 3.162(4) no 3_556
F6 F3 2.981(3) no 3_656
F6 C3 3.069(5) no 3_656
F6 C4 3.467(5) no 3_656
F6 C25 3.230(12) no 3_557
F6 C26A 3.216(14) no 3_557
N2 F2 3.282(3) no 3_656
N2 C2 3.351(5) no 3_656
C1 C9 3.423(4) no 3_656
C1 C10 3.500(5) no 3_656
C2 N2 3.351(5) no 3_656
C2 C10 3.550(5) no 3_656
C3 F6 3.069(5) no 3_656
C4 F6 3.467(5) no 3_656
C4 C7 3.588(4) no 3_656
C5 C7 3.552(4) no 3_656
C5 C27 3.343(11) no 1_554
C6 C8 3.480(4) no 3_656
C6 C27 3.551(14) no 1_554
C7 F5 3.162(4) no 3_556
C7 C4 3.588(4) no 3_656
C7 C5 3.552(4) no 3_656
C8 C6 3.480(4) no 3_656
C8 C27 3.476(9) no 1_554
C9 F1 3.389(4) no 3_656
C9 C1 3.423(4) no 3_656
C10 F1 3.423(4) no 3_656
C10 F2 3.562(4) no 3_656
C10 C1 3.500(5) no 3_656
C10 C2 3.550(5) no 3_656
C11 F1 3.570(4) no 3_656
C16 F2 3.336(4) no 3_656
C17 F2 3.146(4) no 3_656
C19 F1 2.982(5) no 3_556
C20 F1 3.069(5) no 3_556
C20 F2 3.507(6) no 3_556
C23 F2 3.480(6) no 3_656
C25 F2 3.576(10) no 3_556
C25 F3 3.270(11) no 1_456
C25 F6 3.230(12) no 3_557
C19A F3 3.427(9) no 3_656
C26A F6 3.216(14) no 3_557
C27A F2 3.053(9) no 3_556
C27A F3 3.295(13) no 1_456
C27 C5 3.343(11) no 1_556
C27 C6 3.551(14) no 1_556
C27 C8 3.476(9) no 1_556
F1 H7 2.9532 no .
F4 H9 2.7301 no .
F5 H7 3.2671 no .
F5 H19 2.5627 no .
F6 H7 2.7855 no .
F6 H19 3.1599 no .
F6 H19A 2.4367 no .
N1 H9 3.2527 no .
N2 H9 3.2874 no .
N2 H19 3.0393 no .
N2 H19A 3.0969 no .
C1 H7 2.9247 no .
C4 H9 3.1933 no .
C5 H7 3.1913 no .
C5 H9 2.8318 no .
C8 H7 3.1553 no .
C9 H12 3.2266 no .
C10 H12 2.9430 no .
C11 H9 2.7787 no .
C11 H13A 2.6738 no .
C11 H13A 3.3071 no 4_555
C11 H13B 3.3071 no .
C11 H13B 2.6738 no 4_555
C11 H14A 3.1915 no 4_555
C11 H14B 3.1915 no .
C11 H15 3.3040 no .
C12 H9 3.2228 no .
C12 H9 3.2228 no 4_555
C12 H14A 3.2180 no .
C12 H14A 3.2180 no 4_555
C12 H14B 3.2180 no .
C12 H14B 3.2180 no 4_555
C13 H15 3.4583 no .
C14 H12 3.4563 no .
C15 H13A 3.2200 no .
C15 H13A 3.2200 no 4_555
C15 H13B 3.2200 no .
C15 H13B 3.2200 no 4_555
C15 H23 3.1823 no .
C15 H23 3.1823 no 4_555
C15 H23A 3.0512 no .
C15 H23A 3.0512 no 4_555
C16 H12 3.3092 no .
C16 H13A 3.1887 no .
C16 H13B 3.1887 no 4_555
C16 H14A 3.3051 no .
C16 H14A 2.6643 no 4_555
C16 H14B 2.6643 no .
C16 H14B 3.3051 no 4_555
C16 H23 2.9588 no .
C16 H23A 2.9529 no .
C16 H23A 3.5003 no 4_555
C17 H15 2.9245 no .
C17 H19 2.6588 no .
C17 H23 2.5886 no .
C17 H19A 2.6550 no .
C17 H23A 2.6923 no .
C18 H15 3.1648 no .
C18 H20 3.2471 no .
C18 H22 3.2395 no .
C19 H23 3.2239 no .
C20 H22 3.2314 no .
C20 H25B 3.2708 no .
C20 H25C 2.7062 no .
C20 H26B 2.8238 no .
C20 H26C 3.4038 no .
C21 H19 3.2942 no .
C21 H23 3.2950 no .
C21 H25A 3.3441 no .
C21 H25B 2.6553 no .
C21 H25C 2.6590 no .
C21 H26A 3.4187 no .
C21 H26B 2.7557 no .
C21 H26C 2.7823 no .
C21 H27A 3.3479 no .
C21 H27B 2.6931 no .
C21 H27C 2.6595 no .
C22 H20 3.2318 no .
C22 H25B 3.5193 no .
C22 H27B 2.7606 no .
C22 H27C 2.8075 no .
C23 H15 3.0170 no .
C23 H19 3.2233 no .
C24 H20 2.6763 no .
C24 H22 2.7973 no .
C25 H20 2.8696 no .
C25 H26A 2.7517 no .
C25 H26B 2.7546 no .
C25 H26C 3.4026 no .
C25 H27A 2.5734 no .
C25 H27B 3.2555 no .
C25 H27C 2.5069 no .
C26 H20 2.9253 no .
C26 H25A 2.7398 no .
C26 H25B 3.4094 no .
C26 H25C 2.7495 no .
C26 H27A 2.7528 no .
C26 H27B 2.8048 no .
C26 H27C 3.4187 no .
B1 H7 2.8252 no .
B1 H19 3.0072 no .
B1 H19A 3.2289 no .
H9 H12 2.7668 no .
H12 H13A 2.4734 no .
H12 H13A 2.4734 no 4_555
H12 H13B 2.4734 no .
H12 H13B 2.4734 no 4_555
H13A H14A 2.7307 no .
H13A H14A 2.2112 no 4_555
H13A H14B 2.2112 no .
H13A H14B 2.7307 no 4_555
H13B H14A 2.2112 no .
H13B H14A 2.7307 no 4_555
H13B H14B 2.7307 no .
H13B H14B 2.2112 no 4_555
H14A H15 2.4726 no .
H14A H23 3.1118 no 4_555
H14B H15 2.4726 no .
H14B H23 3.1118 no .
H15 C18A 3.0243 no .
H15 C18A 3.0243 no 4_555
H15 C23A 2.8615 no .
H15 C23A 2.8615 no 4_555
H15 H23 2.7820 no .
H15 H23 2.7820 no 4_555
H15 H23A 2.5954 no .
H15 H23A 2.5954 no 4_555
C18A H20A 3.2614 no .
C18A H22A 3.2689 no .
C18A H23A 3.4241 no 4_555
C19A H23A 3.2334 no .
C20A H22A 3.2267 no .
C20A H25F 3.3422 no .
C20A H26E 2.6265 no .
C20A H26F 2.7123 no .
C20A H27E 3.3323 no .
C21A H19A 3.2417 no .
C21A H23A 3.2621 no .
C21A H25D 3.3117 no .
C21A H25E 2.6502 no .
C21A H25F 2.6593 no .
C21A H26D 3.3465 no .
C21A H26E 2.7105 no .
C21A H26F 2.7200 no .
C21A H27D 3.3259 no .
C21A H27E 2.6797 no .
C21A H27F 2.6564 no .
C22A H20A 3.2280 no .
C22A H22A 2.9398 no 4_555
C22A H23A 3.0643 no 4_555
C22A H25E 2.7740 no .
C22A H25F 3.3137 no .
C22A H27E 3.5227 no .
C22A H27F 2.9349 no .
C23A H19A 3.2320 no .
C23A H22A 3.3098 no 4_555
C23A H23A 2.3559 no 4_555
C24A H20A 2.6032 no .
C24A H22A 2.7117 no .
C25A H22A 2.9752 no .
C25A H25E 3.5952 no 4_555
C25A H26D 2.5679 no .
C25A H26E 2.5914 no .
C25A H26F 3.2650 no .
C25A H27D 2.8301 no .
C25A H27E 3.4478 no .
C25A H27F 2.9652 no .
C26A H20A 2.3381 no .
C26A H25D 2.5615 no .
C26A H25E 3.2642 no .
C26A H25F 2.5993 no .
C26A H27D 2.4497 no .
C26A H27E 2.3770 no .
C26A H27F 3.1549 no .
C27A H20A 3.5662 no .
C27A H22A 3.1451 no .
C27A H25D 2.8293 no .
C27A H25E 2.9505 no .
C27A H25F 3.4559 no .
C27A H26D 2.4637 no .
C27A H26E 3.1608 no .
C27A H26F 2.3395 no .
C27 H22 2.5532 no .
C27 H25A 2.5829 no .
C27 H25B 2.5231 no .
C27 H25C 3.2462 no .
C27 H26A 2.7735 no .
C27 H26B 3.4030 no .
C27 H26C 2.8206 no .
H19 H20 2.3177 no .
H20 H25B 3.3097 no .
H20 H25C 2.2972 no .
H20 H26B 2.3741 no .
H20 H26C 3.3780 no .
H22 H23 2.3140 no .
H22 H27A 3.5134 no .
H22 H27B 2.2286 no .
H22 H27C 2.3944 no .
H25A H26A 2.5670 no .
H25A H26B 3.0257 no .
H25A H27A 2.3888 no .
H25A H27B 3.5014 no .
H25A H27C 2.8147 no .
H25B H27A 2.8227 no .
H25B H27B 3.4241 no .
H25B H27C 2.2538 no .
H25C H26A 3.0356 no .
H25C H26B 2.5804 no .
H25C H27A 3.4850 no .
H25C H27C 3.4044 no .
H26A H27A 2.5827 no .
H26A H27B 3.0861 no .
H26C H26C 3.0058 no 4_555
H26C H27A 3.0808 no .
H26C H27B 2.6897 no .
H19A H20A 2.3080 no .
H20A H25F 3.4574 no .
H20A H26D 3.3023 no .
H20A H26E 2.0664 no .
H20A H26F 2.1730 no .
H20A H27E 3.3408 no .
H22A H22A 2.1746 no 4_555
H22A H23A 2.3237 no .
H22A H23A 2.9355 no 4_555
H22A H25E 2.4280 no .
H22A H25E 3.4183 no 4_555
H22A H25F 3.4112 no .
H22A H27F 2.6494 no .
H23A H23A 1.4796 no 4_555
H25D H26D 2.3374 no .
H25D H26E 2.8492 no .
H25D H26F 3.4626 no .
H25D H27D 2.6486 no .
H25D H27F 3.2238 no .
H25E H25E 2.6623 no 4_555
H25E H26D 3.4633 no .
H25E H26E 3.4994 no .
H25E H27D 3.1991 no .
H25E H27F 2.9274 no .
H25F H26D 2.8703 no .
H25F H26E 2.4032 no .
H25F H26F 3.5029 no .
H26D H27D 2.2412 no .
H26D H27E 2.7020 no .
H26D H27F 3.3863 no .
H26E H27D 3.3890 no .
H26E H27E 3.2746 no .
H26F H27D 2.6318 no .
H26F H27E 2.0321 no .
H26F H27F 3.2507 no .
F1 H9 3.4198 no 3_656
F1 H13A 2.7410 no 3_656
F1 H13B 2.7410 no 2_646
F1 H19 2.3351 no 3_556
F1 H20 2.5038 no 3_556
F2 H13A 3.5454 no 3_656
F2 H13B 3.5454 no 2_646
F2 H14A 3.1105 no 2_646
F2 H14B 3.1105 no 3_656
F2 H20 2.5666 no 3_556
F2 H23 2.8532 no 3_656
F2 H25C 2.6647 no 3_556
F2 H26B 2.9272 no 3_556
F2 H19A 3.1350 no 3_656
F2 H27D 3.5808 no 3_556
F2 H27E 2.5152 no 3_556
F2 H27F 2.7340 no 3_556
F3 H23 3.5339 no 1_554
F3 H25A 2.5440 no 1_654
F3 H25C 3.1346 no 1_654
F3 H19A 3.5305 no 1_554
F3 H19A 2.4890 no 3_656
F3 H27D 2.7779 no 1_654
F3 H27E 2.9463 no 1_654
F4 H7 3.5666 no 3_656
F4 H22 2.8789 no 1_554
F4 H25A 3.5988 no 1_654
F4 H26A 2.8958 no 1_654
F4 H27D 2.7182 no 1_654
F5 H7 2.3709 no 3_556
F5 H27A 3.2536 no 1_554
F5 H25D 3.5863 no 1_554
F6 H25A 2.3766 no 3_557
F6 H25B 3.2936 no 3_557
F6 H27A 3.1500 no 3_557
F6 H26D 2.4842 no 3_557
F6 H26F 3.1067 no 3_557
F6 H27D 3.4229 no 3_557
N1 H27A 3.3964 no 1_554
N1 H27C 3.5146 no 1_554
C1 H19 3.3289 no 3_556
C1 H20 2.9675 no 3_556
C1 H27C 3.2459 no 1_554
C1 H26E 3.1854 no 1_554
C2 H20 3.0089 no 3_556
C2 H25C 3.0839 no 3_556
C2 H27C 3.5243 no 1_554
C2 H19A 3.5779 no 3_656
C2 H20A 3.5893 no 1_554
C2 H26E 3.4303 no 1_554
C2 H27E 3.2562 no 3_556
C3 H22 3.3675 no 1_554
C3 H25A 3.4948 no 1_654
C3 H25C 3.5625 no 3_556
C3 H27C 3.4236 no 1_554
C3 H19A 3.2937 no 3_656
C3 H20A 3.4154 no 1_554
C3 H26E 3.4197 no 1_554
C3 H27D 3.5801 no 1_654
C4 H22 2.9762 no 1_554
C4 H27C 3.0556 no 1_554
C4 H26E 3.1954 no 1_554
C4 H27D 3.5676 no 1_654
C5 H22 3.5371 no 1_554
C5 H27B 3.2502 no 1_554
C5 H27C 2.7017 no 1_554
C5 H25F 3.5308 no 1_554
C5 H26E 2.9097 no 1_554
C6 H27A 3.5878 no 1_554
C6 H27C 2.7904 no 1_554
C6 H26E 2.8815 no 1_554
C7 H27A 3.4585 no 1_554
C7 H27C 3.3141 no 1_554
C7 H26E 3.4608 no 1_554
C8 H27A 3.4874 no 1_554
C8 H27B 3.1707 no 1_554
C8 H27C 3.2005 no 1_554
C8 H25F 3.3990 no 1_554
C8 H26E 3.5030 no 1_554
C9 H27B 3.5462 no 1_554
C9 H25F 3.5558 no 1_554
C14 H26B 3.3081 no 1_655
C14 H26B 3.3081 no 4_655
C14 H22A 3.5780 no 1_655
C14 H22A 3.5780 no 4_655
C14 H27F 3.5004 no 1_655
C14 H27F 3.5004 no 4_655
C19 H25B 3.4349 no 3_557
C20 H13A 3.5220 no 1_455
C20 H13B 3.5220 no 4_455
C20 H25B 3.1388 no 3_557
C21 H25B 3.3082 no 3_557
C25 H25B 3.2017 no 3_557
C26 H14A 3.1821 no 4_455
C26 H14B 3.1821 no 1_455
B1 H7 3.5010 no 3_556
H7 F4 3.5666 no 3_656
H7 F5 2.3709 no 3_556
H7 B1 3.5010 no 3_556
H7 H27A 3.5208 no 3_557
H9 F1 3.4198 no 3_656
H9 H25F 3.5174 no 1_554
H13A F1 2.7410 no 3_656
H13A F2 3.5454 no 3_656
H13A C20 3.5220 no 1_655
H13A C22A 3.4937 no 1_655
H13A C23A 3.5850 no 1_655
H13A H19 3.2828 no 1_655
H13A H20 3.0564 no 1_655
H13A H22A 3.1857 no 1_655
H13A H23A 3.3446 no 1_655
H13B F1 2.7410 no 2_656
H13B F2 3.5454 no 2_656
H13B C20 3.5220 no 4_655
H13B C22A 3.4937 no 4_655
H13B C23A 3.5850 no 4_655
H13B H19 3.2828 no 4_655
H13B H20 3.0564 no 4_655
H13B H22A 3.1857 no 4_655
H13B H23A 3.3446 no 4_655
H14A F2 3.1105 no 2_656
H14A C26 3.1821 no 4_655
H14A C27A 3.4918 no 4_655
H14A H20 3.2959 no 4_655
H14A H26B 3.5882 no 1_655
H14A H26B 2.3439 no 4_655
H14A H26C 3.2581 no 4_655
H14A H22A 3.5592 no 1_655
H14A H22A 3.0304 no 4_655
H14A H27F 2.5189 no 4_655
H14B F2 3.1105 no 3_656
H14B C26 3.1821 no 1_655
H14B C27A 3.4918 no 1_655
H14B H20 3.2959 no 1_655
H14B H26B 2.3439 no 1_655
H14B H26B 3.5882 no 4_655
H14B H26C 3.2581 no 1_655
H14B H22A 3.0304 no 1_655
H14B H22A 3.5592 no 4_655
H14B H27F 2.5189 no 1_655
C19A H26F 3.1113 no 3_557
C20A H26F 2.9458 no 3_557
C22A H13A 3.4937 no 1_455
C22A H13B 3.4937 no 4_455
C23A H13A 3.5850 no 1_455
C23A H13B 3.5850 no 4_455
C26A H20A 3.5766 no 3_557
C27A H14A 3.4918 no 4_455
C27A H14B 3.4918 no 1_455
H19 F1 2.3351 no 3_556
H19 C1 3.3289 no 3_556
H19 H13A 3.2828 no 1_455
H19 H13B 3.2828 no 4_455
H20 F1 2.5038 no 3_556
H20 F2 2.5666 no 3_556
H20 C1 2.9675 no 3_556
H20 C2 3.0089 no 3_556
H20 H13A 3.0564 no 1_455
H20 H13B 3.0564 no 4_455
H20 H14A 3.2959 no 4_455
H20 H14B 3.2959 no 1_455
H20 H25B 3.3700 no 3_557
H22 F4 2.8789 no 1_556
H22 C3 3.3675 no 1_556
H22 C4 2.9762 no 1_556
H22 C5 3.5371 no 1_556
H23 F2 2.8532 no 3_656
H23 F3 3.5339 no 1_556
H23 H26B 3.4430 no 1_655
H25A F3 2.5440 no 1_456
H25A F4 3.5988 no 1_456
H25A F6 2.3766 no 3_557
H25A C3 3.4948 no 1_456
H25B F6 3.2936 no 3_557
H25B C19 3.4349 no 3_557
H25B C20 3.1388 no 3_557
H25B C21 3.3082 no 3_557
H25B C25 3.2017 no 3_557
H25B H20 3.3700 no 3_557
H25B H25B 2.5852 no 3_557
H25B H25C 3.0146 no 3_557
H25C F2 2.6647 no 3_556
H25C F3 3.1346 no 1_456
H25C C2 3.0839 no 3_556
H25C C3 3.5625 no 3_556
H25C H25B 3.0146 no 3_557
H26A F4 2.8958 no 1_456
H26B F2 2.9272 no 3_556
H26B C14 3.3081 no 1_455
H26B H14A 3.5882 no 1_455
H26B H14A 2.3439 no 4_455
H26B H14B 2.3439 no 1_455
H26B H14B 3.5882 no 4_455
H26B H23 3.4430 no 1_455
H26C H14A 3.2581 no 4_455
H26C H14B 3.2581 no 1_455
H27A F5 3.2536 no 1_556
H27A F6 3.1500 no 3_557
H27A N1 3.3964 no 1_556
H27A C6 3.5878 no 1_556
H27A C7 3.4585 no 1_556
H27A C8 3.4874 no 1_556
H27A H7 3.5208 no 3_557
H27B C5 3.2502 no 1_556
H27B C8 3.1707 no 1_556
H27B C9 3.5462 no 1_556
H27C N1 3.5146 no 1_556
H27C C1 3.2459 no 1_556
H27C C2 3.5243 no 1_556
H27C C3 3.4236 no 1_556
H27C C4 3.0556 no 1_556
H27C C5 2.7017 no 1_556
H27C C6 2.7904 no 1_556
H27C C7 3.3141 no 1_556
H27C C8 3.2005 no 1_556
H19A F2 3.1350 no 3_656
H19A F3 3.5305 no 1_556
H19A F3 2.4890 no 3_656
H19A C2 3.5779 no 3_656
H19A C3 3.2937 no 3_656
H19A H26D 3.5131 no 3_557
H19A H26F 2.8847 no 3_557
H19A H27E 3.2589 no 3_557
H20A C2 3.5893 no 1_556
H20A C3 3.4154 no 1_556
H20A C26A 3.5766 no 3_557
H20A H20A 3.3697 no 3_557
H20A H26F 2.5984 no 3_557
H20A H27E 3.0391 no 3_557
H22A C14 3.5780 no 1_455
H22A H13A 3.1857 no 1_455
H22A H13B 3.1857 no 4_455
H22A H14A 3.5592 no 1_455
H22A H14A 3.0304 no 4_455
H22A H14B 3.0304 no 1_455
H22A H14B 3.5592 no 4_455
H23A H13A 3.3446 no 1_455
H23A H13B 3.3446 no 4_455
H25D F5 3.5863 no 1_556
H25F C5 3.5308 no 1_556
H25F C8 3.3990 no 1_556
H25F C9 3.5558 no 1_556
H25F H9 3.5174 no 1_556
H26D F6 2.4842 no 3_557
H26D H19A 3.5131 no 3_557
H26E C1 3.1854 no 1_556
H26E C2 3.4303 no 1_556
H26E C3 3.4197 no 1_556
H26E C4 3.1954 no 1_556
H26E C5 2.9097 no 1_556
H26E C6 2.8815 no 1_556
H26E C7 3.4608 no 1_556
H26E C8 3.5030 no 1_556
H26F F6 3.1067 no 3_557
H26F C19A 3.1113 no 3_557
H26F C20A 2.9458 no 3_557
H26F H19A 2.8847 no 3_557
H26F H20A 2.5984 no 3_557
H26F H26F 3.4048 no 3_557
H27D F2 3.5808 no 3_556
H27D F3 2.7779 no 1_456
H27D F4 2.7182 no 1_456
H27D F6 3.4229 no 3_557
H27D C3 3.5801 no 1_456
H27D C4 3.5676 no 1_456
H27E F2 2.5152 no 3_556
H27E F3 2.9463 no 1_456
H27E C2 3.2562 no 3_556
H27E H19A 3.2589 no 3_557
H27E H20A 3.0391 no 3_557
H27F F2 2.7340 no 3_556
H27F C14 3.5004 no 1_455
H27F H14A 2.5189 no 4_455
H27F H14B 2.5189 no 1_455
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 N1 C8 C5 -0.1(3) no . . .
C7 N1 C8 C9 -175.4(2) no . . .
C8 N1 C7 C6 -0.0(3) no . . .
C7 N1 B1 F5 -77.0(4) no . . .
C7 N1 B1 F6 44.6(4) no . . .
C7 N1 B1 N2 165.9(3) no . . .
B1 N1 C7 C6 173.5(3) no . . .
C8 N1 B1 F5 95.7(4) no . . .
C8 N1 B1 F6 -142.7(3) no . . .
C8 N1 B1 N2 -21.4(4) no . . .
B1 N1 C8 C5 -173.7(3) no . . .
B1 N1 C8 C9 11.0(4) no . . .
C10 N2 C17 C16 -0.6(3) no . . .
C10 N2 C17 C18 -178.6(2) no . . .
C10 N2 C17 C18A 173.5(2) no . . .
C17 N2 C10 C9 175.9(2) no . . .
C17 N2 C10 C11 -0.5(3) no . . .
C10 N2 B1 F5 -94.3(4) no . . .
C10 N2 B1 F6 140.0(3) no . . .
C10 N2 B1 N1 21.4(4) no . . .
B1 N2 C10 C9 -12.0(4) no . . .
B1 N2 C10 C11 171.6(3) no . . .
C17 N2 B1 F5 75.9(4) no . . .
C17 N2 B1 F6 -49.7(5) no . . .
C17 N2 B1 N1 -168.3(3) no . . .
B1 N2 C17 C16 -171.9(3) no . . .
B1 N2 C17 C18 10.1(4) no . . .
B1 N2 C17 C18A 2.2(5) no . . .
F1 C1 C2 F2 2.2(5) no . . .
F1 C1 C2 C3 -178.9(3) no . . .
F1 C1 C6 C5 177.1(3) no . . .
F1 C1 C6 C7 -2.7(6) no . . .
C2 C1 C6 C5 -1.8(5) no . . .
C2 C1 C6 C7 178.4(3) no . . .
C6 C1 C2 F2 -178.9(3) no . . .
C6 C1 C2 C3 0.0(5) no . . .
F2 C2 C3 F3 1.7(5) no . . .
F2 C2 C3 C4 -179.2(3) no . . .
C1 C2 C3 F3 -177.2(3) no . . .
C1 C2 C3 C4 1.8(5) no . . .
F3 C3 C4 F4 -2.1(5) no . . .
F3 C3 C4 C5 177.2(3) no . . .
C2 C3 C4 F4 178.9(3) no . . .
C2 C3 C4 C5 -1.8(5) no . . .
F4 C4 C5 C6 179.3(3) no . . .
F4 C4 C5 C8 1.8(5) no . . .
C3 C4 C5 C6 -0.0(5) no . . .
C3 C4 C5 C8 -177.5(3) no . . .
C4 C5 C6 C1 1.8(4) no . . .
C4 C5 C6 C7 -178.3(3) no . . .
C4 C5 C8 N1 177.9(3) no . . .
C4 C5 C8 C9 -7.7(6) no . . .
C6 C5 C8 N1 0.2(3) no . . .
C6 C5 C8 C9 174.6(3) no . . .
C8 C5 C6 C1 179.9(3) no . . .
C8 C5 C6 C7 -0.2(3) no . . .
C1 C6 C7 N1 180.0(3) no . . .
C5 C6 C7 N1 0.2(3) no . . .
N1 C8 C9 C10 2.5(4) no . . .
C5 C8 C9 C10 -171.3(3) no . . .
C8 C9 C10 N2 -1.9(4) no . . .
C8 C9 C10 C11 173.5(3) no . . .
N2 C10 C11 C12 -179.6(3) no . . .
N2 C10 C11 C16 1.4(3) no . . .
C9 C10 C11 C12 4.5(5) no . . .
C9 C10 C11 C16 -174.5(3) no . . .
C10 C11 C12 C11 127.4(3) no . . 4_555
C10 C11 C12 C13 -122.3(3) no . . .
C10 C11 C16 C15 -179.53(18) no . . .
C10 C11 C16 C17 -1.8(3) no . . .
C12 C11 C16 C15 1.2(3) no . . .
C12 C11 C16 C17 178.96(19) no . . .
C16 C11 C12 C11 -53.6(3) no . . 4_555
C16 C11 C12 C13 56.7(3) no . . .
C11 C12 C13 C14 -54.5(2) no . . .
C11 C12 C13 C14 54.5(2) no 4_555 . .
C12 C13 C14 C15 0.0 no . . .
C13 C14 C15 C16 54.98(16) no . . .
C13 C14 C15 C16 -54.98(16) no . . 4_555
C14 C15 C16 C11 -58.3(3) no . . .
C14 C15 C16 C17 124.8(3) no . . .
C14 C15 C16 C11 58.3(3) no . 4_555 4_555
C14 C15 C16 C17 -124.8(3) no . 4_555 4_555
C16 C15 C16 C11 -51.8(3) no . 4_555 4_555
C16 C15 C16 C17 125.1(3) no . 4_555 4_555
C16 C15 C16 C11 51.8(3) no 4_555 . .
C16 C15 C16 C17 -125.1(3) no 4_555 . .
C11 C16 C17 N2 1.5(3) no . . .
C11 C16 C17 C18 179.4(2) no . . .
C11 C16 C17 C18A -173.17(19) no . . .
C15 C16 C17 N2 178.5(3) no . . .
C15 C16 C17 C18 -3.5(5) no . . .
C15 C16 C17 C18A 3.9(5) no . . .
N2 C17 C18 C19 -63.1(10) no . . .
N2 C17 C18 C23 128.9(7) no . . .
N2 C17 C18A C19A 58.0(11) no . . .
N2 C17 C18A C23A -125.2(8) no . . .
C16 C17 C18 C19 119.2(7) no . . .
C16 C17 C18 C23 -48.7(10) no . . .
C16 C17 C18A C19A -128.6(7) no . . .
C16 C17 C18A C23A 48.2(11) no . . .
C17 C18 C19 C20 -170.1(6) no . . .
C17 C18 C23 C22 171.0(6) no . . .
C19 C18 C23 C22 2.7(12) no . . .
C23 C18 C19 C20 -2.2(12) no . . .
C18 C19 C20 C21 -0.8(9) no . . .
C19 C20 C21 C22 3.1(12) no . . .
C19 C20 C21 C24 -178.2(6) no . . .
C20 C21 C22 C23 -2.6(12) no . . .
C20 C21 C24 C25 60.7(12) no . . .
C20 C21 C24 C26 -59.9(12) no . . .
C20 C21 C24 C27 172.2(8) no . . .
C22 C21 C24 C25 -120.7(10) no . . .
C22 C21 C24 C26 118.7(10) no . . .
C22 C21 C24 C27 -9.2(15) no . . .
C24 C21 C22 C23 178.8(9) no . . .
C21 C22 C23 C18 -0.2(10) no . . .
C17 C18A C19A C20A 176.1(7) no . . .
C17 C18A C23A C22A -176.4(6) no . . .
C19A C18A C23A C22A 0.5(13) no . . .
C23A C18A C19A C20A -0.9(13) no . . .
C18A C19A C20A C21A 1.4(12) no . . .
C19A C20A C21A C22A -1.4(15) no . . .
C19A C20A C21A C24A -174.7(8) no . . .
C20A C21A C22A C23A 1.0(14) no . . .
C20A C21A C24A C25A 113.2(12) no . . .
C20A C21A C24A C26A -5.4(16) no . . .
C20A C21A C24A C27A -111.2(12) no . . .
C22A C21A C24A C25A -59.7(15) no . . .
C22A C21A C24A C26A -178.3(10) no . . .
C22A C21A C24A C27A 75.9(15) no . . .
C24A C21A C22A C23A 173.9(10) no . . .
C21A C22A C23A C18A -0.6(11) no . . .
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 -0.111 0.250 0.124 234 73 ' '
2 0.128 0.750 0.875 234 73 ' '
