#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:58:37 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/41/1554131.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_1554131
loop_
_publ_author_name
'Inokuchi, Daisuke'
'Hirao, Yasukazu'
'Takahashi, Kazuyuki'
'Matsumoto, Kouzou'
'Mori, Hatsumi'
'Kubo, Takashi'
_publ_section_title
;
 Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded
 Organic Framework Based on Tetrakis(4-pyridyl)methane
;
_journal_issue                   11
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              6599
_journal_paper_doi               10.1021/acs.jpcc.8b12421
_journal_volume                  123
_journal_year                    2019
_chemical_formula_moiety         'C21 H18 N4 2+, (B1 F4 1-)2, 2.5(H2 O1)'
_chemical_formula_sum            'C21 H23 B2 F8 N4 O2.5'
_chemical_formula_weight         545.05
_chemical_name_systematic
'bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate'
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-22 deposited with the CCDC.
2018-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   18.3447(3)
_cell_length_b                   18.3447(3)
_cell_length_c                   37.850(3)
_cell_measurement_reflns_used    134010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      3.02
_cell_volume                     11031.1(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics
;
Yadokari-XG 2009 (K. Wakita, T. Nemoto, et al., 2009)
;
_computing_publication_material
;
Yadokari-XG 2009 (K. Wakita, T. Nemoto, et al., 2009)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Rigaku VariMax RAPID FR-E
;
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            139251
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.219
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical Absorption Correction   March 2001 T. Higashi
    Rigaku Corporation, Tokyo, Japan
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5022
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 2288 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0771
_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)+(0.1346P)²+10.1138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2354
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6273
_reflns_number_total             6748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jp8b12421_si_003.cif
_cod_data_source_block           1_Water-100K
_cod_original_cell_volume        11031.2(9)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_original_formula_sum        'C21 H23 B2 F8 N4 O2.50'
_cod_database_code               1554131
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.713
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+5/6'
'x, x-y, -z+1/6'
'-x+y, y, -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
O1 O 0.4055(3) 0.0749(3) 0.16899(9) 0.0518(11) Uani 1 1 d . . .
O2 O 0.5523(3) 0.2235(3) 0.15498(17) 0.0872(15) Uani 1 1 d . . .
O3 O 0.5934(5) 0.2967(2) 0.083333 0.161(6) Uani 1 2 d S T P
O4 O 0.7337(3) 0.7337(3) 0.166667 0.0600(15) Uani 1 2 d S T P
O5 O 0.8866(6) 0.8804(5) 0.1797(3) 0.075(3) Uani 0.5 1 d . . P
O6 O 0.9214(9) 0.9607(5) 0.083333 0.137(9) Uani 0.5 2 d S T P
F1 F 0.0523(3) 0.1623(3) 0.11656(9) 0.0658(11) Uani 1 1 d . . .
F2 F -0.0306(2) 0.1945(3) 0.08340(9) 0.0706(12) Uani 1 1 d . . .
F3 F -0.0206(2) 0.2181(3) 0.14207(8) 0.0623(11) Uani 1 1 d . . .
F4 F 0.0883(3) 0.2955(3) 0.10708(11) 0.0736(12) Uani 1 1 d . . .
F5 F 0.3904(2) 0.8378(2) 0.11912(8) 0.0523(9) Uani 1 1 d . . .
F6 F 0.3059(2) 0.8662(3) 0.08511(8) 0.0610(10) Uani 1 1 d . . .
F7 F 0.3215(2) 0.9003(2) 0.14323(7) 0.0463(8) Uani 1 1 d . . .
F8 F 0.4285(2) 0.9716(2) 0.10598(9) 0.0589(9) Uani 1 1 d . . .
F9 F 0.6391(3) 0.5300(4) 0.08251(10) 0.0916(16) Uani 1 1 d . . .
F10 F 0.7550(3) 0.6265(3) 0.10735(15) 0.1075(18) Uani 1 1 d . . .
F11 F 0.6455(3) 0.5515(3) 0.14101(8) 0.0752(13) Uani 1 1 d . . .
F12 F 0.7186(3) 0.4956(3) 0.11588(9) 0.0886(16) Uani 1 1 d . . .
N1 N 0.0937(2) 0.1956(2) 0.02942(9) 0.0250(7) Uani 1 1 d . . .
H25 H 0.059300 0.208635 0.018631 0.030 Uiso 1 1 calc R U .
N2 N 0.4289(2) 0.1086(2) 0.00983(10) 0.0298(8) Uani 1 1 d . . .
N3 N 0.4256(2) 0.8607(2) 0.02932(8) 0.0250(7) Uani 1 1 d . . .
H26 H 0.390994 0.873525 0.018521 0.030 Uiso 1 1 calc R U .
N4 N 0.7629(2) 0.7748(2) 0.01035(10) 0.0303(8) Uani 1 1 d . . .
N5 N 0.76806(19) 0.5298(2) 0.02896(8) 0.0212(7) Uani 1 1 d . . .
H27 H 0.733332 0.542122 0.017922 0.025 Uiso 1 1 calc R U .
N6 N 1.1058(2) 0.4448(2) 0.01094(9) 0.0250(7) Uani 1 1 d . . .
C1 C 0.2577(3) 0.12884(17) 0.083333 0.0192(11) Uani 1 2 d S T P
C2 C 0.2005(2) 0.1551(2) 0.06401(9) 0.0183(8) Uani 1 1 d . . .
C3 C 0.1297(3) 0.0939(2) 0.04565(10) 0.0235(8) Uani 1 1 d . . .
H1 H 0.118411 0.037419 0.044712 0.028 Uiso 1 1 calc R U .
C4 C 0.0769(3) 0.1157(3) 0.02908(11) 0.0269(9) Uani 1 1 d . . .
H2 H 0.028057 0.073842 0.017301 0.032 Uiso 1 1 calc R U .
C5 C 0.1612(3) 0.2555(2) 0.04568(10) 0.0217(8) Uani 1 1 d . . .
H3 H 0.171990 0.311794 0.045067 0.026 Uiso 1 1 calc R U .
C6 C 0.2158(2) 0.2376(2) 0.06338(10) 0.0195(8) Uani 1 1 d . . .
H4 H 0.263536 0.281126 0.075106 0.023 Uiso 1 1 calc R U .
C7 C 0.3156(2) 0.1188(2) 0.05638(9) 0.0192(8) Uani 1 1 d . . .
C8 C 0.3843(3) 0.1137(3) 0.06891(11) 0.0243(9) Uani 1 1 d . . .
H5 H 0.393839 0.113893 0.093594 0.029 Uiso 1 1 calc R U .
C9 C 0.4386(3) 0.1082(2) 0.04499(11) 0.0257(9) Uani 1 1 d . . .
H6 H 0.484742 0.103891 0.053869 0.031 Uiso 1 1 calc R U .
C10 C 0.3627(3) 0.1126(3) -0.00211(11) 0.0286(9) Uani 1 1 d . . .
H7 H 0.354994 0.112476 -0.026933 0.034 Uiso 1 1 calc R U .
C11 C 0.3042(3) 0.1171(2) 0.01995(10) 0.0230(8) Uani 1 1 d . . .
H8 H 0.257309 0.118880 0.010297 0.028 Uiso 1 1 calc R U .
C12 C 0.5906(3) 0.79529(17) 0.083333 0.0181(11) Uani 1 2 d S T P
C13 C 0.5333(2) 0.8211(2) 0.06383(9) 0.0195(8) Uani 1 1 d . . .
C14 C 0.5483(2) 0.9035(2) 0.06310(9) 0.0186(8) Uani 1 1 d . . .
H9 H 0.596106 0.947158 0.074702 0.022 Uiso 1 1 calc R U .
C15 C 0.4933(3) 0.9210(2) 0.04549(9) 0.0215(8) Uani 1 1 d . . .
H10 H 0.503907 0.977251 0.044855 0.026 Uiso 1 1 calc R U .
C16 C 0.4089(3) 0.7803(3) 0.02916(11) 0.0297(9) Uani 1 1 d . . .
H11 H 0.360028 0.738145 0.017539 0.036 Uiso 1 1 calc R U .
C17 C 0.4620(3) 0.7592(2) 0.04562(10) 0.0241(8) Uani 1 1 d . . .
H12 H 0.450913 0.702803 0.044806 0.029 Uiso 1 1 calc R U .
C18 C 0.6489(2) 0.7850(2) 0.05664(9) 0.0198(8) Uani 1 1 d . . .
C19 C 0.6377(3) 0.7828(2) 0.02013(10) 0.0241(8) Uani 1 1 d . . .
H13 H 0.590793 0.784341 0.010370 0.029 Uiso 1 1 calc R U .
C20 C 0.6964(3) 0.7784(3) -0.00185(11) 0.0300(10) Uani 1 1 d . . .
H14 H 0.688723 0.777957 -0.026688 0.036 Uiso 1 1 calc R U .
C21 C 0.7721(3) 0.7745(2) 0.04554(11) 0.0270(9) Uani 1 1 d . . .
H15 H 0.818125 0.770282 0.054660 0.032 Uiso 1 1 calc R U .
C22 C 0.7172(3) 0.7800(3) 0.06910(11) 0.0252(9) Uani 1 1 d . . .
H16 H 0.726469 0.780278 0.093810 0.030 Uiso 1 1 calc R U .
C23 C 0.9338(3) 0.46690(14) 0.083333 0.0132(10) Uani 1 2 d S T P
C24 C 0.8769(2) 0.4925(2) 0.06370(8) 0.0128(7) Uani 1 1 d . . .
C25 C 0.8071(2) 0.4299(2) 0.04498(9) 0.0157(7) Uani 1 1 d . . .
H17 H 0.797075 0.373895 0.044161 0.019 Uiso 1 1 calc R U .
C26 C 0.7536(2) 0.4506(2) 0.02789(9) 0.0202(8) Uani 1 1 d . . .
H18 H 0.706430 0.408688 0.015306 0.024 Uiso 1 1 calc R U .
C27 C 0.8335(2) 0.5904(2) 0.04629(9) 0.0190(8) Uani 1 1 d . . .
H19 H 0.841957 0.645866 0.046506 0.023 Uiso 1 1 calc R U .
C28 C 0.8892(2) 0.5737(2) 0.06387(9) 0.0165(7) Uani 1 1 d . . .
H20 H 0.935763 0.617380 0.076086 0.020 Uiso 1 1 calc R U .
C29 C 0.9923(2) 0.4562(2) 0.05681(9) 0.0134(7) Uani 1 1 d . . .
C30 C 1.0604(2) 0.4505(2) 0.06962(10) 0.0193(8) Uani 1 1 d . . .
H21 H 1.069318 0.450414 0.094344 0.023 Uiso 1 1 calc R U .
C31 C 1.1150(2) 0.4448(2) 0.04606(10) 0.0208(8) Uani 1 1 d . . .
H22 H 1.161064 0.440726 0.055189 0.025 Uiso 1 1 calc R U .
C32 C 1.0401(2) 0.4491(3) -0.00145(10) 0.0240(8) Uani 1 1 d . . .
H23 H 1.032660 0.448642 -0.026304 0.029 Uiso 1 1 calc R U .
C33 C 0.9818(2) 0.4543(2) 0.02036(9) 0.0178(7) Uani 1 1 d . . .
H24 H 0.935300 0.456484 0.010466 0.021 Uiso 1 1 calc R U .
B1 B 0.0203(3) 0.2144(3) 0.11178(13) 0.0291(11) Uani 1 1 d . . .
B2 B 0.3608(3) 0.8922(3) 0.11278(12) 0.0266(10) Uani 1 1 d . . .
B3 B 0.6869(3) 0.5471(4) 0.11116(13) 0.0337(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 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C5 N1 C4 121.4(3) . .
C5 N1 H25 119.3 . .
C4 N1 H25 119.3 . .
C10 N2 C9 117.7(4) . .
C15 N3 C16 121.2(3) . .
C15 N3 H26 119.4 . .
C16 N3 H26 119.4 . .
C20 N4 C21 117.6(4) . .
C27 N5 C26 121.7(3) . .
C27 N5 H27 119.1 . .
C26 N5 H27 119.1 . .
C32 N6 C31 117.8(3) . .
C2 C1 C2 107.7(4) 11 .
C2 C1 C7 111.21(19) 11 .
C2 C1 C7 109.84(18) . .
C2 C1 C7 109.84(18) 11 11
C2 C1 C7 111.21(19) . 11
C7 C1 C7 107.1(4) . 11
C6 C2 C3 117.5(3) . .
C6 C2 C1 123.3(3) . .
C3 C2 C1 119.2(3) . .
C4 C3 C2 120.0(4) . .
C4 C3 H1 120.0 . .
C2 C3 H1 120.0 . .
N1 C4 C3 120.3(4) . .
N1 C4 H2 119.8 . .
C3 C4 H2 119.8 . .
N1 C5 C6 121.2(4) . .
N1 C5 H3 119.4 . .
C6 C5 H3 119.4 . .
C5 C6 C2 119.5(4) . .
C5 C6 H4 120.2 . .
C2 C6 H4 120.2 . .
C11 C7 C8 117.8(3) . .
C11 C7 C1 123.4(3) . .
C8 C7 C1 118.8(3) . .
C9 C8 C7 119.3(4) . .
C9 C8 H5 120.4 . .
C7 C8 H5 120.4 . .
N2 C9 C8 123.0(4) . .
N2 C9 H6 118.5 . .
C8 C9 H6 118.5 . .
N2 C10 C11 123.4(4) . .
N2 C10 H7 118.3 . .
C11 C10 H7 118.3 . .
C7 C11 C10 118.8(4) . .
C7 C11 H8 120.6 . .
C10 C11 H8 120.6 . .
C13 C12 C13 107.5(4) . 11_565
C13 C12 C18 110.08(18) . .
C13 C12 C18 111.32(19) 11_565 .
C13 C12 C18 111.32(19) . 11_565
C13 C12 C18 110.07(18) 11_565 11_565
C18 C12 C18 106.6(4) . 11_565
C14 C13 C17 117.6(3) . .
C14 C13 C12 123.2(3) . .
C17 C13 C12 119.2(3) . .
C15 C14 C13 119.6(4) . .
C15 C14 H9 120.2 . .
C13 C14 H9 120.2 . .
N3 C15 C14 121.2(3) . .
N3 C15 H10 119.4 . .
C14 C15 H10 119.4 . .
N3 C16 C17 120.3(4) . .
N3 C16 H11 119.9 . .
C17 C16 H11 119.9 . .
C16 C17 C13 120.1(4) . .
C16 C17 H12 120.0 . .
C13 C17 H12 120.0 . .
C22 C18 C19 117.4(4) . .
C22 C18 C12 119.3(3) . .
C19 C18 C12 123.3(3) . .
C20 C19 C18 119.1(4) . .
C20 C19 H13 120.5 . .
C18 C19 H13 120.5 . .
N4 C20 C19 123.2(4) . .
N4 C20 H14 118.4 . .
C19 C20 H14 118.4 . .
N4 C21 C22 122.7(4) . .
N4 C21 H15 118.6 . .
C22 C21 H15 118.6 . .
C18 C22 C21 120.0(4) . .
C18 C22 H16 120.0 . .
C21 C22 H16 120.0 . .
C24 C23 C24 107.8(4) . 11
C24 C23 C29 110.15(17) . .
C24 C23 C29 111.18(17) 11 .
C24 C23 C29 111.17(17) . 11
C24 C23 C29 110.14(17) 11 11
C29 C23 C29 106.5(4) . 11
C28 C24 C25 118.0(3) . .
C28 C24 C23 123.7(3) . .
C25 C24 C23 118.3(3) . .
C26 C25 C24 119.6(3) . .
C26 C25 H17 120.2 . .
C24 C25 H17 120.2 . .
N5 C26 C25 120.2(3) . .
N5 C26 H18 119.9 . .
C25 C26 H18 119.9 . .
N5 C27 C28 120.9(3) . .
N5 C27 H19 119.6 . .
C28 C27 H19 119.6 . .
C27 C28 C24 119.7(3) . .
C27 C28 H20 120.1 . .
C24 C28 H20 120.1 . .
C33 C29 C30 117.5(3) . .
C33 C29 C23 123.3(3) . .
C30 C29 C23 119.2(3) . .
C31 C30 C29 119.5(3) . .
C31 C30 H21 120.3 . .
C29 C30 H21 120.3 . .
N6 C31 C30 123.0(3) . .
N6 C31 H22 118.5 . .
C30 C31 H22 118.5 . .
N6 C32 C33 123.0(4) . .
N6 C32 H23 118.5 . .
C33 C32 H23 118.5 . .
C29 C33 C32 119.3(3) . .
C29 C33 H24 120.4 . .
C32 C33 H24 120.4 . .
F2 B1 F1 113.5(5) . .
F2 B1 F3 110.7(4) . .
F1 B1 F3 110.9(4) . .
F2 B1 F4 108.4(4) . .
F1 B1 F4 107.2(4) . .
F3 B1 F4 105.7(4) . .
F6 B2 F5 111.8(4) . .
F6 B2 F8 110.0(4) . .
F5 B2 F8 108.9(4) . .
F6 B2 F7 109.8(4) . .
F5 B2 F7 110.0(3) . .
F8 B2 F7 106.2(4) . .
F9 B3 F12 114.1(5) . .
F9 B3 F10 107.9(5) . .
F12 B3 F10 106.0(5) . .
F9 B3 F11 111.3(4) . .
F12 B3 F11 112.0(4) . .
F10 B3 F11 105.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 O5 1.010(19) 9
F1 B1 1.362(6) .
F2 B1 1.349(6) .
F3 B1 1.390(5) .
F4 B1 1.394(7) .
F5 B2 1.375(5) .
F6 B2 1.364(6) .
F7 B2 1.406(5) .
F8 B2 1.386(6) .
F9 B3 1.330(6) .
F10 B3 1.372(8) .
F11 B3 1.386(6) .
F12 B3 1.345(6) .
N1 C5 1.326(5) .
N1 C4 1.338(5) .
N1 H25 0.8800 .
N2 C10 1.331(6) .
N2 C9 1.343(6) .
N3 C15 1.329(5) .
N3 C16 1.349(5) .
N3 H26 0.8800 .
N4 C20 1.337(6) .
N4 C21 1.343(6) .
N5 C27 1.331(5) .
N5 C26 1.341(5) .
N5 H27 0.8800 .
N6 C32 1.333(5) .
N6 C31 1.340(5) .
C1 C2 1.540(5) 11
C1 C2 1.540(5) .
C1 C7 1.550(5) .
C1 C7 1.550(5) 11
C2 C6 1.396(5) .
C2 C3 1.404(5) .
C3 C4 1.371(6) .
C3 H1 0.9500 .
C4 H2 0.9500 .
C5 C6 1.374(5) .
C5 H3 0.9500 .
C6 H4 0.9500 .
C7 C11 1.393(5) .
C7 C8 1.393(6) .
C8 C9 1.386(6) .
C8 H5 0.9500 .
C9 H6 0.9500 .
C10 C11 1.394(6) .
C10 H7 0.9500 .
C11 H8 0.9500 .
C12 C13 1.539(5) .
C12 C13 1.540(5) 11_565
C12 C18 1.550(5) .
C12 C18 1.550(5) 11_565
C13 C14 1.395(5) .
C13 C17 1.411(5) .
C14 C15 1.374(5) .
C14 H9 0.9500 .
C15 H10 0.9500 .
C16 C17 1.365(6) .
C16 H11 0.9500 .
C17 H12 0.9500 .
C18 C22 1.385(6) .
C18 C19 1.395(5) .
C19 C20 1.394(6) .
C19 H13 0.9500 .
C20 H14 0.9500 .
C21 C22 1.386(6) .
C21 H15 0.9500 .
C22 H16 0.9500 .
C23 C24 1.534(4) .
C23 C24 1.534(4) 11
C23 C29 1.551(4) .
C23 C29 1.551(4) 11
C24 C28 1.390(5) .
C24 C25 1.410(5) .
C25 C26 1.378(5) .
C25 H17 0.9500 .
C26 H18 0.9500 .
C27 C28 1.375(5) .
C27 H19 0.9500 .
C28 H20 0.9500 .
C29 C33 1.391(5) .
C29 C30 1.394(5) .
C30 C31 1.383(5) .
C30 H21 0.9500 .
C31 H22 0.9500 .
C32 C33 1.391(5) .
C32 H23 0.9500 .
C33 H24 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H25 N4 0.88 1.84 2.715(5) 170.1 7_565
N5 H27 N6 0.88 1.82 2.696(4) 170.0 7_565
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
C2 C1 C2 C6 137.4(4) 11
C7 C1 C2 C6 -101.3(4) .
C7 C1 C2 C6 17.1(5) 11
C2 C1 C2 C3 -43.3(3) 11
C7 C1 C2 C3 78.0(4) .
C7 C1 C2 C3 -163.6(3) 11
C6 C2 C3 C4 -2.4(6) .
C1 C2 C3 C4 178.3(3) .
C5 N1 C4 C3 -0.1(6) .
C2 C3 C4 N1 2.0(6) .
C4 N1 C5 C6 -1.2(6) .
N1 C5 C6 C2 0.7(6) .
C3 C2 C6 C5 1.1(5) .
C1 C2 C6 C5 -179.6(3) .
C2 C1 C7 C11 107.1(4) 11
C2 C1 C7 C11 -12.0(5) .
C7 C1 C7 C11 -132.9(4) 11
C2 C1 C7 C8 -74.9(4) 11
C2 C1 C7 C8 166.0(3) .
C7 C1 C7 C8 45.1(3) 11
C11 C7 C8 C9 0.8(6) .
C1 C7 C8 C9 -177.4(3) .
C10 N2 C9 C8 -1.6(6) .
C7 C8 C9 N2 0.9(6) .
C9 N2 C10 C11 0.6(6) .
C8 C7 C11 C10 -1.7(6) .
C1 C7 C11 C10 176.4(3) .
N2 C10 C11 C7 1.1(6) .
C13 C12 C13 C14 137.1(4) 11_565
C18 C12 C13 C14 -101.5(4) .
C18 C12 C13 C14 16.4(5) 11_565
C13 C12 C13 C17 -43.0(3) 11_565
C18 C12 C13 C17 78.4(4) .
C18 C12 C13 C17 -163.7(3) 11_565
C17 C13 C14 C15 1.0(5) .
C12 C13 C14 C15 -179.0(3) .
C16 N3 C15 C14 -1.0(6) .
C13 C14 C15 N3 0.6(5) .
C15 N3 C16 C17 -0.3(6) .
N3 C16 C17 C13 1.9(6) .
C14 C13 C17 C16 -2.3(6) .
C12 C13 C17 C16 177.8(4) .
C13 C12 C18 C22 166.2(3) .
C13 C12 C18 C22 -74.7(5) 11_565
C18 C12 C18 C22 45.4(3) 11_565
C13 C12 C18 C19 -12.0(5) .
C13 C12 C18 C19 107.1(4) 11_565
C18 C12 C18 C19 -132.8(4) 11_565
C22 C18 C19 C20 -2.0(6) .
C12 C18 C19 C20 176.2(3) .
C21 N4 C20 C19 0.8(6) .
C18 C19 C20 N4 1.1(6) .
C20 N4 C21 C22 -1.8(6) .
C19 C18 C22 C21 1.1(6) .
C12 C18 C22 C21 -177.2(3) .
N4 C21 C22 C18 0.8(6) .
C24 C23 C24 C28 134.1(4) 11
C29 C23 C24 C28 -104.5(3) .
C29 C23 C24 C28 13.3(4) 11
C24 C23 C24 C25 -44.6(2) 11
C29 C23 C24 C25 76.9(4) .
C29 C23 C24 C25 -165.4(3) 11
C28 C24 C25 C26 -0.5(5) .
C23 C24 C25 C26 178.3(3) .
C27 N5 C26 C25 0.0(5) .
C24 C25 C26 N5 0.2(5) .
C26 N5 C27 C28 0.0(5) .
N5 C27 C28 C24 -0.2(5) .
C25 C24 C28 C27 0.5(5) .
C23 C24 C28 C27 -178.2(3) .
C24 C23 C29 C33 -11.5(4) .
C24 C23 C29 C33 107.9(3) 11
C29 C23 C29 C33 -132.1(4) 11
C24 C23 C29 C30 166.7(3) .
C24 C23 C29 C30 -73.9(4) 11
C29 C23 C29 C30 46.1(3) 11
C33 C29 C30 C31 1.2(5) .
C23 C29 C30 C31 -177.1(3) .
C32 N6 C31 C30 -1.1(6) .
C29 C30 C31 N6 0.2(6) .
C31 N6 C32 C33 0.6(6) .
C30 C29 C33 C32 -1.7(5) .
C23 C29 C33 C32 176.5(3) .
N6 C32 C33 C29 0.9(6) .
