#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:25:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180338 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/07/7200792.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_7200792
loop_
_publ_author_name
'Hori, Akiko'
'Takatani, Shohei'
'Miyamoto, Takeshi K.'
'Hasegawa, Miki'
_publ_section_title
;
 Luminescence from π--π stacked bipyridines through
 arene--perfluoroarene interactions
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              567
_journal_paper_doi               10.1039/b822007g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C26 H6 F10 N2, C26 H16 N2, 0.5(C6 H6)'
_chemical_formula_sum            'C55 H25 F10 N4'
_chemical_formula_weight         931.79
_chemical_name_common
;
4,4'-diphenylethnyl-2,2'-bipyridine, 4,4'-
bis(pentafluorophenylethnyl)-2,2'-bipyridine, benzene
;
_chemical_name_systematic
;

4,4'-diphenylethnyl-2,2'-bipyridine,
4,4'-bis(pentafluorophenylethnyl)-2,2'-bipyridine, benzene

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.369(4)
_cell_angle_beta                 90.520(4)
_cell_angle_gamma                92.737(4)
_cell_formula_units_Z            2
_cell_length_a                   7.463(2)
_cell_length_b                   15.200(5)
_cell_length_c                   18.460(6)
_cell_measurement_reflns_used    2369
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.48
_cell_volume                     2082.3(11)
_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      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11010
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0494
_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)+(0.0726P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                5067
_reflns_number_total             8261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822007g.txt
_cod_data_source_block           CCDC699206
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200792
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
N2 N 0.6087(3) 1.07738(13) 0.06877(11) 0.0220(5) Uani 1 1 d . . .
N1 N 0.1141(3) 1.07681(13) 0.06739(11) 0.0221(5) Uani 1 1 d . . .
N3 N -0.1176(3) 0.40296(13) -0.04464(10) 0.0211(5) Uani 1 1 d . . .
N4 N 0.3951(3) 0.40067(13) -0.04593(10) 0.0197(5) Uani 1 1 d . . .
C15 C 0.5119(3) 0.92509(16) 0.07518(13) 0.0208(6) Uani 1 1 d . . .
H15 H 0.4586 0.8719 0.0515 0.025 Uiso 1 1 calc R . .
C14 C 0.5319(3) 0.99997(16) 0.03845(13) 0.0205(5) Uani 1 1 d . . .
C1 C 0.0332(3) 1.00064(16) 0.03824(13) 0.0208(5) Uani 1 1 d . . .
C13 C 0.0582(3) 0.72370(16) 0.33946(13) 0.0223(6) Uani 1 1 d . . .
C22 C 0.4339(3) 0.63343(16) 0.22919(14) 0.0243(6) Uani 1 1 d . . .
H22 H 0.4044 0.6277 0.1788 0.029 Uiso 1 1 calc R . .
C8 C 0.0036(3) 0.71998(16) 0.26674(13) 0.0212(6) Uani 1 1 d . . .
C4 C 0.1590(3) 1.00860(16) 0.17821(14) 0.0238(6) Uani 1 1 d . . .
H4 H 0.2046 1.0138 0.2267 0.029 Uiso 1 1 calc R . .
C5 C 0.1750(3) 1.07906(17) 0.13607(14) 0.0242(6) Uani 1 1 d . . .
H5 H 0.2328 1.1325 0.1572 0.029 Uiso 1 1 calc R . .
C9 C -0.0790(3) 0.64037(16) 0.23704(13) 0.0210(6) Uani 1 1 d . . .
C24 C 0.4507(3) 0.57011(17) 0.34311(14) 0.0267(6) Uani 1 1 d . . .
H24 H 0.4313 0.5208 0.3705 0.032 Uiso 1 1 calc R . .
C26 C 0.5492(3) 0.72120(17) 0.33685(14) 0.0251(6) Uani 1 1 d . . .
H26 H 0.5992 0.7755 0.3598 0.030 Uiso 1 1 calc R . .
C16 C 0.5706(3) 0.92821(16) 0.14740(13) 0.0212(6) Uani 1 1 d . . .
C11 C -0.0545(3) 0.57629(16) 0.34895(13) 0.0215(6) Uani 1 1 d . . .
C18 C 0.6654(3) 1.07897(16) 0.13816(14) 0.0241(6) Uani 1 1 d . . .
H18 H 0.7206 1.1325 0.1604 0.029 Uiso 1 1 calc R . .
C23 C 0.4080(3) 0.56242(16) 0.26939(14) 0.0256(6) Uani 1 1 d . . .
H23 H 0.3604 0.5076 0.2465 0.031 Uiso 1 1 calc R . .
C19 C 0.5484(3) 0.85258(16) 0.18757(14) 0.0229(6) Uani 1 1 d . . .
C7 C 0.0304(3) 0.79346(17) 0.22500(13) 0.0226(6) Uani 1 1 d . . .
C25 C 0.5216(3) 0.64962(17) 0.37677(14) 0.0266(6) Uani 1 1 d . . .
H25 H 0.5511 0.6548 0.4272 0.032 Uiso 1 1 calc R . .
C2 C 0.0117(3) 0.92589(16) 0.07582(13) 0.0216(6) Uani 1 1 d . . .
H2 H -0.0447 0.8730 0.0530 0.026 Uiso 1 1 calc R . .
C12 C 0.0310(3) 0.65337(17) 0.37985(13) 0.0217(6) Uani 1 1 d . . .
C17 C 0.6486(3) 1.00773(16) 0.17923(14) 0.0238(6) Uani 1 1 d . . .
H17 H 0.6896 1.0129 0.2284 0.029 Uiso 1 1 calc R . .
C6 C 0.0512(3) 0.85498(17) 0.18939(13) 0.0237(6) Uani 1 1 d . . .
C3 C 0.0742(3) 0.92956(16) 0.14771(13) 0.0210(6) Uani 1 1 d . . .
C21 C 0.5041(3) 0.71444(16) 0.26284(13) 0.0222(6) Uani 1 1 d . . .
C10 C -0.1072(3) 0.56945(16) 0.27688(13) 0.0213(5) Uani 1 1 d . . .
C20 C 0.5294(3) 0.78946(17) 0.22187(13) 0.0235(6) Uani 1 1 d . . .
C47 C 0.5409(3) 0.27328(16) 0.29548(12) 0.0189(5) Uani 1 1 d . . .
C48 C 0.6176(3) 0.33935(16) 0.34519(13) 0.0215(6) Uani 1 1 d . . .
H48 H 0.6448 0.3966 0.3304 0.026 Uiso 1 1 calc R . .
C49 C 0.6544(3) 0.32221(17) 0.41598(13) 0.0247(6) Uani 1 1 d . . .
H49 H 0.7056 0.3677 0.4497 0.030 Uiso 1 1 calc R . .
C51 C 0.5413(3) 0.17222(17) 0.38851(14) 0.0258(6) Uani 1 1 d . . .
H51 H 0.5154 0.1149 0.4035 0.031 Uiso 1 1 calc R . .
C27 C -0.0318(3) 0.45492(15) 0.00875(13) 0.0194(5) Uani 1 1 d . . .
C50 C 0.6163(3) 0.23849(17) 0.43754(13) 0.0252(6) Uani 1 1 d . . .
H50 H 0.6419 0.2266 0.4861 0.030 Uiso 1 1 calc R . .
C40 C 0.4712(3) 0.45473(15) 0.00861(13) 0.0177(5) Uani 1 1 d . . .
C52 C 0.5037(3) 0.18905(16) 0.31768(13) 0.0214(6) Uani 1 1 d . . .
H52 H 0.4525 0.1433 0.2842 0.026 Uiso 1 1 calc R . .
C41 C 0.4974(3) 0.42867(15) 0.07817(12) 0.0183(5) Uani 1 1 d . . .
H41 H 0.5518 0.4686 0.1155 0.022 Uiso 1 1 calc R . .
C31 C -0.1707(3) 0.32116(16) -0.03035(13) 0.0220(6) Uani 1 1 d . . .
H31 H -0.2300 0.2838 -0.0682 0.026 Uiso 1 1 calc R . .
C43 C 0.3618(3) 0.28696(16) 0.03562(13) 0.0192(5) Uani 1 1 d . . .
H43 H 0.3215 0.2283 0.0432 0.023 Uiso 1 1 calc R . .
C46 C 0.5016(3) 0.29326(16) 0.22265(13) 0.0205(5) Uani 1 1 d . . .
C45 C 0.4720(3) 0.31428(15) 0.16286(13) 0.0197(5) Uani 1 1 d . . .
C29 C -0.0579(3) 0.34175(16) 0.09142(13) 0.0197(5) Uani 1 1 d . . .
C34 C 0.0429(3) 0.27104(16) 0.29414(13) 0.0192(5) Uani 1 1 d . . .
C33 C 0.0021(3) 0.29011(16) 0.22162(13) 0.0214(6) Uani 1 1 d . . .
C44 C 0.3418(3) 0.31895(16) -0.03149(13) 0.0203(5) Uani 1 1 d . . .
H44 H 0.2868 0.2805 -0.0697 0.024 Uiso 1 1 calc R . .
C35 C 0.1284(3) 0.33471(16) 0.34295(13) 0.0215(6) Uani 1 1 d . . .
C36 C 0.1694(3) 0.31937(17) 0.41337(13) 0.0231(6) Uani 1 1 d . . .
C42 C 0.4425(3) 0.34296(15) 0.09193(12) 0.0176(5) Uani 1 1 d . . .
C39 C -0.0012(3) 0.18968(16) 0.32040(13) 0.0204(5) Uani 1 1 d . . .
C30 C -0.1450(3) 0.28735(16) 0.03571(13) 0.0225(6) Uani 1 1 d . . .
H30 H -0.1856 0.2287 0.0429 0.027 Uiso 1 1 calc R . .
C38 C 0.0405(3) 0.17283(16) 0.39011(13) 0.0237(6) Uani 1 1 d . . .
C28 C 0.0002(3) 0.42716(16) 0.07741(13) 0.0213(6) Uani 1 1 d . . .
H28 H 0.0606 0.4658 0.1141 0.026 Uiso 1 1 calc R . .
C32 C -0.0263(3) 0.31227(16) 0.16223(14) 0.0211(6) Uani 1 1 d . . .
C37 C 0.1267(3) 0.23765(17) 0.43669(13) 0.0238(6) Uani 1 1 d . . .
C54 C 0.3232(4) 0.98075(19) 0.47958(18) 0.0414(8) Uani 1 1 d . . .
H54 H 0.2014 0.9675 0.4655 0.050 Uiso 1 1 calc R . .
C55 C 0.3642(4) 1.03637(19) 0.54115(19) 0.0446(8) Uani 1 1 d . . .
H55 H 0.2708 1.0615 0.5696 0.053 Uiso 1 1 calc R . .
C53 C 0.4581(4) 0.94420(19) 0.43829(18) 0.0434(8) Uani 1 1 d . . .
H53 H 0.4296 0.9057 0.3958 0.052 Uiso 1 1 calc R . .
F4 F 0.08652(19) 0.65801(10) 0.44952(7) 0.0324(4) Uani 1 1 d . . .
F6 F 0.17538(19) 0.41394(9) 0.32072(8) 0.0291(4) Uani 1 1 d . . .
F5 F 0.13812(19) 0.79827(10) 0.37141(8) 0.0324(4) Uani 1 1 d . . .
F2 F -0.18709(19) 0.49379(9) 0.24610(8) 0.0304(4) Uani 1 1 d . . .
F9 F -0.0023(2) 0.09379(9) 0.41295(8) 0.0340(4) Uani 1 1 d . . .
F1 F -0.13580(19) 0.63305(9) 0.16794(7) 0.0287(4) Uani 1 1 d . . .
F8 F 0.1697(2) 0.22119(10) 0.50462(7) 0.0343(4) Uani 1 1 d . . .
F7 F 0.25057(19) 0.38343(10) 0.45882(8) 0.0329(4) Uani 1 1 d . . .
F10 F -0.08571(18) 0.12555(9) 0.27646(7) 0.0275(4) Uani 1 1 d . . .
F3 F -0.08714(19) 0.50877(9) 0.38924(8) 0.0317(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'
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
C18 N2 C14 116.5(2) . . ?
C5 N1 C1 117.2(2) . . ?
C31 N3 C27 117.4(2) . . ?
C44 N4 C40 117.5(2) . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N2 C14 C15 123.2(2) . . ?
N2 C14 C14 115.6(3) . 2_675 ?
C15 C14 C14 121.2(3) . 2_675 ?
N1 C1 C2 123.1(2) . . ?
N1 C1 C1 116.4(3) . 2_575 ?
C2 C1 C1 120.6(3) . 2_575 ?
F5 C13 C12 118.5(2) . . ?
F5 C13 C8 119.5(2) . . ?
C12 C13 C8 122.0(2) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C9 C8 C13 116.4(2) . . ?
C9 C8 C7 121.7(2) . . ?
C13 C8 C7 121.9(2) . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 124.2(2) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
F1 C9 C10 118.5(2) . . ?
F1 C9 C8 119.2(2) . . ?
C10 C9 C8 122.2(2) . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C19 121.3(2) . . ?
C15 C16 C19 120.9(2) . . ?
F3 C11 C10 120.3(2) . . ?
F3 C11 C12 119.9(2) . . ?
C10 C11 C12 119.9(2) . . ?
N2 C18 C17 124.1(2) . . ?
N2 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C20 C19 C16 179.4(3) . . ?
C6 C7 C8 179.2(3) . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
F4 C12 C13 121.0(2) . . ?
F4 C12 C11 119.1(2) . . ?
C13 C12 C11 119.9(2) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C7 C6 C3 179.0(3) . . ?
C2 C3 C4 118.0(2) . . ?
C2 C3 C6 121.2(2) . . ?
C4 C3 C6 120.7(2) . . ?
C26 C21 C22 119.3(2) . . ?
C26 C21 C20 120.3(2) . . ?
C22 C21 C20 120.4(2) . . ?
F2 C10 C9 120.3(2) . . ?
F2 C10 C11 120.1(2) . . ?
C9 C10 C11 119.6(2) . . ?
C19 C20 C21 179.2(3) . . ?
C48 C47 C52 119.2(2) . . ?
C48 C47 C46 119.4(2) . . ?
C52 C47 C46 121.5(2) . . ?
C49 C48 C47 120.5(2) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.8(2) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C50 C51 C52 120.3(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
N3 C27 C28 122.6(2) . . ?
N3 C27 C27 116.8(3) . 2_565 ?
C28 C27 C27 120.6(3) . 2_565 ?
C51 C50 C49 120.1(2) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
N4 C40 C41 122.7(2) . . ?
N4 C40 C40 116.6(3) . 2_665 ?
C41 C40 C40 120.6(3) . 2_665 ?
C51 C52 C47 120.0(2) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C40 C41 C42 118.8(2) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
N3 C31 C30 124.4(2) . . ?
N3 C31 H31 117.8 . . ?
C30 C31 H31 117.8 . . ?
C44 C43 C42 118.3(2) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C45 C46 C47 176.7(3) . . ?
C46 C45 C42 177.3(3) . . ?
C30 C29 C28 118.4(2) . . ?
C30 C29 C32 122.0(2) . . ?
C28 C29 C32 119.7(2) . . ?
C35 C34 C39 116.3(2) . . ?
C35 C34 C33 120.6(2) . . ?
C39 C34 C33 123.2(2) . . ?
C32 C33 C34 175.1(3) . . ?
N4 C44 C43 124.0(2) . . ?
N4 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?
F6 C35 C36 118.5(2) . . ?
F6 C35 C34 119.0(2) . . ?
C36 C35 C34 122.5(2) . . ?
F7 C36 C35 120.3(2) . . ?
F7 C36 C37 120.3(2) . . ?
C35 C36 C37 119.4(2) . . ?
C43 C42 C41 118.6(2) . . ?
C43 C42 C45 121.8(2) . . ?
C41 C42 C45 119.6(2) . . ?
F10 C39 C38 118.5(2) . . ?
F10 C39 C34 119.4(2) . . ?
C38 C39 C34 122.1(2) . . ?
C31 C30 C29 118.1(2) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
F9 C38 C39 120.2(2) . . ?
F9 C38 C37 119.9(2) . . ?
C39 C38 C37 119.8(2) . . ?
C27 C28 C29 119.1(2) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C33 C32 C29 178.1(3) . . ?
F8 C37 C36 120.0(2) . . ?
F8 C37 C38 120.1(2) . . ?
C36 C37 C38 119.9(2) . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C53 120.0(3) . 2_676 ?
C54 C55 H55 120.0 . . ?
C53 C55 H55 120.0 2_676 . ?
C54 C53 C55 119.9(3) . 2_676 ?
C54 C53 H53 120.1 . . ?
C55 C53 H53 120.1 2_676 . ?
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
N2 C18 1.343(3) . ?
N2 C14 1.354(3) . ?
N1 C5 1.340(3) . ?
N1 C1 1.344(3) . ?
N3 C31 1.337(3) . ?
N3 C27 1.342(3) . ?
N4 C44 1.338(3) . ?
N4 C40 1.342(3) . ?
C15 C14 1.381(3) . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C14 C14 1.493(5) 2_675 ?
C1 C2 1.389(3) . ?
C1 C1 1.490(5) 2_575 ?
C13 F5 1.339(3) . ?
C13 C12 1.368(3) . ?
C13 C8 1.395(3) . ?
C22 C23 1.373(3) . ?
C22 C21 1.402(3) . ?
C22 H22 0.9500 . ?
C8 C9 1.394(3) . ?
C8 C7 1.423(3) . ?
C4 C5 1.383(3) . ?
C4 C3 1.399(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C9 F1 1.334(3) . ?
C9 C10 1.370(3) . ?
C24 C25 1.385(3) . ?
C24 C23 1.388(3) . ?
C24 H24 0.9500 . ?
C26 C25 1.379(3) . ?
C26 C21 1.397(3) . ?
C26 H26 0.9500 . ?
C16 C17 1.392(3) . ?
C16 C19 1.429(4) . ?
C11 F3 1.337(3) . ?
C11 C10 1.377(3) . ?
C11 C12 1.379(3) . ?
C18 C17 1.380(3) . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C19 C20 1.202(3) . ?
C7 C6 1.197(3) . ?
C25 H25 0.9500 . ?
C2 C3 1.398(3) . ?
C2 H2 0.9500 . ?
C12 F4 1.342(3) . ?
C17 H17 0.9500 . ?
C6 C3 1.433(3) . ?
C21 C20 1.432(4) . ?
C10 F2 1.344(3) . ?
C47 C48 1.393(3) . ?
C47 C52 1.397(3) . ?
C47 C46 1.437(3) . ?
C48 C49 1.384(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(3) . ?
C49 H49 0.9500 . ?
C51 C50 1.383(3) . ?
C51 C52 1.384(3) . ?
C51 H51 0.9500 . ?
C27 C28 1.395(3) . ?
C27 C27 1.494(5) 2_565 ?
C50 H50 0.9500 . ?
C40 C41 1.394(3) . ?
C40 C40 1.486(5) 2_665 ?
C52 H52 0.9500 . ?
C41 C42 1.394(3) . ?
C41 H41 0.9500 . ?
C31 C30 1.382(3) . ?
C31 H31 0.9500 . ?
C43 C44 1.382(3) . ?
C43 C42 1.394(3) . ?
C43 H43 0.9500 . ?
C46 C45 1.199(3) . ?
C45 C42 1.437(3) . ?
C29 C30 1.393(3) . ?
C29 C28 1.397(3) . ?
C29 C32 1.442(3) . ?
C34 C35 1.387(3) . ?
C34 C39 1.396(3) . ?
C34 C33 1.429(3) . ?
C33 C32 1.197(3) . ?
C44 H44 0.9500 . ?
C35 F6 1.340(3) . ?
C35 C36 1.376(3) . ?
C36 F7 1.342(3) . ?
C36 C37 1.376(4) . ?
C39 F10 1.338(3) . ?
C39 C38 1.371(3) . ?
C30 H30 0.9500 . ?
C38 F9 1.336(3) . ?
C38 C37 1.377(3) . ?
C28 H28 0.9500 . ?
C37 F8 1.341(3) . ?
C54 C55 1.375(4) . ?
C54 C53 1.375(4) . ?
C54 H54 0.9500 . ?
C55 C53 1.386(4) 2_676 ?
C55 H55 0.9500 . ?
C53 C55 1.386(4) 2_676 ?
C53 H53 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 N2 C14 C15 -0.4(3) . . . . ?
C18 N2 C14 C14 179.4(2) . . . 2_675 ?
C16 C15 C14 N2 0.9(4) . . . . ?
C16 C15 C14 C14 -179.0(3) . . . 2_675 ?
C5 N1 C1 C2 -0.3(4) . . . . ?
C5 N1 C1 C1 -179.8(3) . . . 2_575 ?
F5 C13 C8 C9 -179.9(2) . . . . ?
C12 C13 C8 C9 -0.5(4) . . . . ?
F5 C13 C8 C7 0.0(4) . . . . ?
C12 C13 C8 C7 179.4(2) . . . . ?
C1 N1 C5 C4 -0.2(4) . . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C13 C8 C9 F1 179.3(2) . . . . ?
C7 C8 C9 F1 -0.6(4) . . . . ?
C13 C8 C9 C10 0.6(4) . . . . ?
C7 C8 C9 C10 -179.3(2) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C14 C15 C16 C19 178.6(2) . . . . ?
C14 N2 C18 C17 -0.5(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C25 C24 C23 C22 -0.6(4) . . . . ?
C17 C16 C19 C20 34(29) . . . . ?
C15 C16 C19 C20 -144(28) . . . . ?
C9 C8 C7 C6 30(24) . . . . ?
C13 C8 C7 C6 -150(23) . . . . ?
C21 C26 C25 C24 0.8(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
C1 C1 C2 C3 -179.5(3) 2_575 . . . ?
F5 C13 C12 F4 -1.4(4) . . . . ?
C8 C13 C12 F4 179.2(2) . . . . ?
F5 C13 C12 C11 178.6(2) . . . . ?
C8 C13 C12 C11 -0.8(4) . . . . ?
F3 C11 C12 F4 2.6(3) . . . . ?
C10 C11 C12 F4 -178.0(2) . . . . ?
F3 C11 C12 C13 -177.4(2) . . . . ?
C10 C11 C12 C13 2.0(4) . . . . ?
N2 C18 C17 C16 1.0(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C19 C16 C17 C18 -179.4(2) . . . . ?
C8 C7 C6 C3 92(29) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 C2 C3 C6 178.4(2) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
C5 C4 C3 C6 -178.9(2) . . . . ?
C7 C6 C3 C2 -120(16) . . . . ?
C7 C6 C3 C4 59(16) . . . . ?
C25 C26 C21 C22 -1.3(4) . . . . ?
C25 C26 C21 C20 178.7(2) . . . . ?
C23 C22 C21 C26 0.9(4) . . . . ?
C23 C22 C21 C20 -179.1(2) . . . . ?
F1 C9 C10 F2 1.4(3) . . . . ?
C8 C9 C10 F2 -179.9(2) . . . . ?
F1 C9 C10 C11 -178.1(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
F3 C11 C10 F2 -2.0(4) . . . . ?
C12 C11 C10 F2 178.6(2) . . . . ?
F3 C11 C10 C9 177.5(2) . . . . ?
C12 C11 C10 C9 -1.9(4) . . . . ?
C16 C19 C20 C21 70(38) . . . . ?
C26 C21 C20 C19 -100(19) . . . . ?
C22 C21 C20 C19 80(19) . . . . ?
C52 C47 C48 C49 -0.8(4) . . . . ?
C46 C47 C48 C49 179.0(2) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C31 N3 C27 C28 -1.1(3) . . . . ?
C31 N3 C27 C27 178.1(2) . . . 2_565 ?
C52 C51 C50 C49 0.0(4) . . . . ?
C48 C49 C50 C51 -0.2(4) . . . . ?
C44 N4 C40 C41 0.7(3) . . . . ?
C44 N4 C40 C40 -179.8(2) . . . 2_665 ?
C50 C51 C52 C47 -0.2(4) . . . . ?
C48 C47 C52 C51 0.6(4) . . . . ?
C46 C47 C52 C51 -179.2(2) . . . . ?
N4 C40 C41 C42 0.0(4) . . . . ?
C40 C40 C41 C42 -179.6(3) 2_665 . . . ?
C27 N3 C31 C30 0.9(4) . . . . ?
C48 C47 C46 C45 -1(5) . . . . ?
C52 C47 C46 C45 179(100) . . . . ?
C47 C46 C45 C42 20(9) . . . . ?
C35 C34 C33 C32 0(3) . . . . ?
C39 C34 C33 C32 180(100) . . . . ?
C40 N4 C44 C43 -0.6(4) . . . . ?
C42 C43 C44 N4 0.0(4) . . . . ?
C39 C34 C35 F6 179.5(2) . . . . ?
C33 C34 C35 F6 -1.2(4) . . . . ?
C39 C34 C35 C36 0.3(4) . . . . ?
C33 C34 C35 C36 179.6(2) . . . . ?
F6 C35 C36 F7 1.6(4) . . . . ?
C34 C35 C36 F7 -179.3(2) . . . . ?
F6 C35 C36 C37 -178.2(2) . . . . ?
C34 C35 C36 C37 0.9(4) . . . . ?
C44 C43 C42 C41 0.7(3) . . . . ?
C44 C43 C42 C45 -178.6(2) . . . . ?
C40 C41 C42 C43 -0.6(3) . . . . ?
C40 C41 C42 C45 178.6(2) . . . . ?
C46 C45 C42 C43 163(6) . . . . ?
C46 C45 C42 C41 -16(6) . . . . ?
C35 C34 C39 F10 179.3(2) . . . . ?
C33 C34 C39 F10 0.0(4) . . . . ?
C35 C34 C39 C38 -1.1(4) . . . . ?
C33 C34 C39 C38 179.6(2) . . . . ?
N3 C31 C30 C29 -0.1(4) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C32 C29 C30 C31 179.6(2) . . . . ?
F10 C39 C38 F9 0.3(3) . . . . ?
C34 C39 C38 F9 -179.3(2) . . . . ?
F10 C39 C38 C37 -179.7(2) . . . . ?
C34 C39 C38 C37 0.7(4) . . . . ?
N3 C27 C28 C29 0.5(4) . . . . ?
C27 C27 C28 C29 -178.7(3) 2_565 . . . ?
C30 C29 C28 C27 0.4(3) . . . . ?
C32 C29 C28 C27 -179.8(2) . . . . ?
C34 C33 C32 C29 -1(11) . . . . ?
C30 C29 C32 C33 -178(100) . . . . ?
C28 C29 C32 C33 2(9) . . . . ?
F7 C36 C37 F8 -1.4(4) . . . . ?
C35 C36 C37 F8 178.4(2) . . . . ?
F7 C36 C37 C38 178.8(2) . . . . ?
C35 C36 C37 C38 -1.3(4) . . . . ?
F9 C38 C37 F8 0.8(4) . . . . ?
C39 C38 C37 F8 -179.2(2) . . . . ?
F9 C38 C37 C36 -179.4(2) . . . . ?
C39 C38 C37 C36 0.6(4) . . . . ?
C53 C54 C55 C53 0.1(5) . . . 2_676 ?
C55 C54 C53 C55 -0.1(5) . . . 2_676 ?
