#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/49/1514968.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_1514968
loop_
_publ_author_name
'Yang, Yin'
'Su, Xin'
'Carroll, Calden N.'
'Aprahamian, Ivan'
_publ_section_title
;
 Aggregation-induced emission in BF2--hydrazone (BODIHY) complexes
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              610
_journal_paper_doi               10.1039/c1sc00658d
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C17 H11 B F2 N4'
_chemical_formula_sum            'C17 H11 B F2 N4'
_chemical_formula_weight         320.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                91.862(2)
_cell_angle_beta                 95.4460(10)
_cell_angle_gamma                117.2480(10)
_cell_formula_units_Z            4
_cell_length_a                   7.7978(7)
_cell_length_b                   8.4159(11)
_cell_length_c                   25.529(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1477.3(3)
_computing_cell_refinement       'APEX2 (BRUKER, V2010.11-3, 2010)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT (BRUKER, V7.68A, 2010)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       'ω,and/f 0.5 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23953
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3603
_reflns_number_total             5349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00658d.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1477.2(3)
_cod_database_code               1514968
#BEGIN Tags that were not found in dictionaries:
_contact_crystallographer_name   'Richard Staples'
_contact_crystallographer_email  staples@chemistry.msu.com
#END Tags that were not found in dictionaries
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
F1A F 0.8840(3) 0.9330(2) 0.07750(8) 0.0613(6) Uani 0.783(2) 1 d P A 1
F2A F 1.0100(2) 0.7643(3) 0.11564(6) 0.0522(6) Uani 0.783(2) 1 d P A 1
F1C F 0.9840(9) 0.8825(8) 0.1198(2) 0.0442(18) Uani 0.217(2) 1 d P A 2
F2C F 0.7776(11) 0.7667(9) 0.0439(3) 0.056(2) Uani 0.217(2) 1 d P A 2
B1A B 0.8519(4) 0.7566(4) 0.08654(12) 0.0431(7) Uani 1 1 d . . .
N1A N 0.6663(3) 0.6480(2) 0.11211(8) 0.0410(5) Uani 1 1 d . A .
N2A N 0.5595(3) 0.4721(2) 0.10237(7) 0.0391(5) Uani 1 1 d . . .
N3A N 0.8314(3) 0.6622(3) 0.02958(9) 0.0329(6) Uani 0.783(2) 1 d P A 1
N4A N 0.3855(4) 0.0478(3) 0.04898(9) 0.0626(6) Uani 1 1 d . A .
C1A C 0.4766(4) 0.1998(3) 0.05613(10) 0.0468(6) Uani 1 1 d . . .
C2A C 0.5967(4) 0.3912(3) 0.06294(11) 0.0520(7) Uani 1 1 d . A .
C3A C 0.7181(4) 0.4820(4) 0.02042(10) 0.0319(6) Uani 0.783(2) 1 d P A 1
N3C N 0.92729(11) 0.59823(10) 0.081337(18) 0.036(2) Uani 0.217(2) 1 d PG A 2
C3C C 0.80119(12) 0.42015(10) 0.070442(16) 0.036(2) Uani 0.217(2) 1 d PG A 2
C4C C 0.87049(13) 0.30002(11) 0.056329(16) 0.039(3) Uani 0.217(2) 1 d PG A 2
H4CA H 0.7749 0.1794 0.0467 0.047 Uiso 0.217(2) 1 calc PR A 2
C5C C 1.06338(14) 0.33636(12) 0.054740(18) 0.0475(6) Uani 0.217(2) 1 d PG . .
H5CA H 1.1079 0.2506 0.0481 0.057 Uiso 0.217(2) 1 calc PR A 2
C6C C 1.17751(13) 0.51897(12) 0.06445(2) 0.0458(6) Uani 0.217(2) 1 d PG . .
H6CA H 1.3117 0.5618 0.0615 0.055 Uiso 0.217(2) 1 calc PR A 2
C7C C 1.11799(12) 0.66091(11) 0.07927(2) 0.041(3) Uani 0.217(2) 1 d PG A 2
H7CA H 1.2086 0.7843 0.0865 0.050 Uiso 0.217(2) 1 calc PR A 2
C4A C 0.71592(16) 0.39128(13) -0.026758(16) 0.0386(7) Uani 0.783(2) 1 d PG . 1
H4AA H 0.6374 0.2635 -0.0323 0.046 Uiso 0.783(2) 1 d PR A 1
C5A C 0.82270(18) 0.48120(15) -0.064415(17) 0.0458(6) Uani 0.783(2) 1 d PG . 1
H5AA H 0.8194 0.4197 -0.0971 0.055 Uiso 0.783(2) 1 d PR A 1
C6A C 0.93683(17) 0.66380(15) -0.05470(2) 0.0475(6) Uani 0.783(2) 1 d PG . 1
H6AA H 1.0170 0.7296 -0.0807 0.057 Uiso 0.783(2) 1 d PR A 1
C7A C 0.93842(15) 0.75484(13) -0.00815(2) 0.0402(7) Uani 0.783(2) 1 d PG . 1
H7AA H 1.0151 0.8828 -0.0027 0.048 Uiso 0.783(2) 1 d PR A 1
C8A C 0.61454(10) 0.72505(8) 0.15521(2) 0.0356(5) Uani 1 1 d G . .
C9A C 0.59975(11) 0.87836(9) 0.14757(2) 0.0416(6) Uani 1 1 d G A .
H9AA H 0.6191 0.9271 0.1143 0.050 Uiso 1 1 calc R . .
C10A C 0.55616(12) 0.96487(9) 0.18836(3) 0.0481(6) Uani 1 1 d G . .
H10A H 0.5481 1.0723 0.1826 0.058 Uiso 1 1 calc R A .
C11A C 0.52578(11) 0.89639(9) 0.23557(3) 0.0476(6) Uani 1 1 d G A .
H11A H 0.4966 0.9564 0.2628 0.057 Uiso 1 1 calc R . .
C12A C 0.53677(9) 0.73573(8) 0.24522(2) 0.0428(6) Uani 1 1 d G . .
C13A C 0.58330(8) 0.64738(8) 0.20446(2) 0.0383(5) Uani 1 1 d G A .
C14A C 0.60176(7) 0.49190(7) 0.216223(19) 0.0484(6) Uani 1 1 d G . .
H14A H 0.6389 0.4340 0.1903 0.058 Uiso 1 1 calc R A .
C15A C 0.56719(7) 0.42486(7) 0.263820(19) 0.0624(8) Uani 1 1 d G A .
H15A H 0.5767 0.3186 0.2705 0.075 Uiso 1 1 calc R . .
C16A C 0.51752(8) 0.51045(8) 0.30331(2) 0.0680(8) Uani 1 1 d G . .
H16A H 0.4934 0.4619 0.3365 0.082 Uiso 1 1 calc R A .
C17A C 0.50375(9) 0.66319(9) 0.29421(2) 0.0593(7) Uani 1 1 d G A .
H17A H 0.4715 0.7211 0.3213 0.071 Uiso 1 1 calc R . .
F1B F 1.12299(9) 0.17846(7) 0.408033(18) 0.0673(5) Uani 1 1 d G . .
F2B F 0.80498(9) -0.01745(7) 0.39385(2) 0.0672(5) Uani 1 1 d G . .
N1B N 0.91126(7) 0.26027(6) 0.354095(16) 0.0415(5) Uani 1 1 d G . .
N2B N 0.94790(6) 0.33430(5) 0.308638(16) 0.0408(5) Uani 1 1 d G . .
N3B N 0.99478(8) 0.02329(6) 0.32195(2) 0.0368(4) Uani 1 1 d G . .
N4B N 1.04094(8) 0.41134(8) 0.184771(17) 0.0665(7) Uani 1 1 d G . .
B1B B 0.95596(8) 0.11004(6) 0.372091(18) 0.0442(7) Uani 1 1 d G . .
C1B C 1.02554(7) 0.34436(7) 0.223469(17) 0.0439(6) Uani 1 1 d G . .
C2B C 1.00150(7) 0.25906(6) 0.271976(17) 0.0362(5) Uani 1 1 d G . .
C3B C 1.02260(8) 0.09863(7) 0.275412(19) 0.0337(5) Uani 1 1 d G . .
C4B C 1.06302(10) 0.01609(8) 0.23324(2) 0.0381(5) Uani 1 1 d G . .
H4BA H 1.0838 0.0686 0.2005 0.046 Uiso 1 1 calc R . .
C5B C 1.07252(11) -0.14141(8) 0.23944(2) 0.0411(6) Uani 1 1 d G . .
H5BA H 1.0986 -0.1989 0.2109 0.049 Uiso 1 1 calc R . .
C6B C 1.04417(11) -0.21566(8) 0.28704(2) 0.0443(6) Uani 1 1 d G . .
H6BA H 1.0509 -0.3243 0.2917 0.053 Uiso 1 1 calc R . .
C7B C 1.00623(10) -0.13132(7) 0.32760(2) 0.0438(6) Uani 1 1 d G . .
H7BA H 0.9874 -0.1822 0.3606 0.053 Uiso 1 1 calc R . .
C8B C 0.85179(8) 0.35405(7) 0.390808(16) 0.0439(6) Uani 1 1 d G . .
C9B C 0.66526(9) 0.27532(8) 0.401715(19) 0.0540(7) Uani 1 1 d G . .
H9BA H 0.5757 0.1599 0.3854 0.065 Uiso 1 1 calc R . .
C10B C 0.60393(11) 0.36589(10) 0.43772(2) 0.0677(8) Uani 1 1 d G . .
H10B H 0.4739 0.3100 0.4459 0.081 Uiso 1 1 calc R . .
C11B C 0.73130(12) 0.53230(10) 0.460432(18) 0.0657(8) Uani 1 1 d G . .
H11B H 0.6879 0.5935 0.4834 0.079 Uiso 1 1 calc R . .
C12B C 0.92673(11) 0.61561(9) 0.450394(16) 0.0536(7) Uani 1 1 d G . .
C13B C 0.98901(9) 0.52452(7) 0.414852(16) 0.0432(6) Uani 1 1 d G . .
C14B C 1.18810(9) 0.60751(7) 0.406355(18) 0.0496(6) Uani 1 1 d G . .
H14B H 1.2337 0.5468 0.3839 0.060 Uiso 1 1 calc R . .
C15B C 1.31415(10) 0.77383(7) 0.43025(2) 0.0617(8) Uani 1 1 d G . .
H15B H 1.4465 0.8287 0.4241 0.074 Uiso 1 1 calc R . .
C16B C 1.24851(12) 0.86366(8) 0.46386(2) 0.0701(9) Uani 1 1 d G . .
H16B H 1.3366 0.9801 0.4798 0.084 Uiso 1 1 calc R . .
C17B C 1.06422(13) 0.78801(9) 0.473789(19) 0.0685(9) Uani 1 1 d G . .
H17B H 1.0240 0.8512 0.4971 0.082 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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
F2C B1A F1C 129.7(5) . .
F2C B1A F2A 147.7(4) . .
F1C B1A F2A 49.4(3) . .
F2C B1A F1A 66.5(4) . .
F1C B1A F1A 64.8(3) . .
F2A B1A F1A 109.4(2) . .
F2C B1A N1A 98.8(4) . .
F1C B1A N1A 111.1(3) . .
F2A B1A N1A 111.3(2) . .
F1A B1A N1A 113.4(2) . .
F2C B1A N3A 48.2(3) . .
F1C B1A N3A 139.1(4) . .
F2A B1A N3A 108.2(2) . .
F1A B1A N3A 105.1(2) . .
N1A B1A N3A 109.1(2) . .
F2C B1A N3C 109.4(4) . .
F1C B1A N3C 105.1(4) . .
F2A B1A N3C 55.92(15) . .
F1A B1A N3C 148.0(2) . .
N1A B1A N3C 98.59(17) . .
N3A B1A N3C 61.45(13) . .
N2A N1A C8A 114.40(16) . .
N2A N1A B1A 122.95(18) . .
C8A N1A B1A 121.82(16) . .
C2A N2A N1A 118.1(2) . .
C7A N3A C3A 119.4(2) . .
C7A N3A B1A 121.29(19) . .
C3A N3A B1A 119.0(2) . .
N4A C1A C2A 177.1(3) . .
N2A C2A C1A 114.2(2) . .
N2A C2A C3C 111.63(19) . .
C1A C2A C3C 105.77(18) . .
N2A C2A C3A 125.9(2) . .
C1A C2A C3A 118.7(2) . .
C3C C2A C3A 64.09(14) . .
N3A C3A C4A 120.6(2) . .
N3A C3A C2A 116.0(2) . .
C4A C3A C2A 123.4(2) . .
C7C N3C C3C 121.1 . .
C7C N3C B1A 115.25(10) . .
C3C N3C B1A 122.63(10) . .
N3C C3C C4C 120.0 . .
N3C C3C C2A 110.46(9) . .
C4C C3C C2A 127.79(9) . .
C5C C4C C3C 127.7 . .
C5C C4C H4CA 116.1 . .
C3C C4C H4CA 116.1 . .
C6A C5C C5A 141(10) 2_765 2_765
C6A C5C C6C 141(10) 2_765 .
C5A C5C C6C 0.04(8) 2_765 .
C6A C5C C7A 56(10) 2_765 2_765
C5A C5C C7A 121.41(10) 2_765 2_765
C6C C5C C7A 121.43(9) . 2_765
C6A C5C C4C 50(10) 2_765 .
C5A C5C C4C 107.64(6) 2_765 .
C6C C5C C4C 107.7 . .
C7A C5C C4C 105.04(9) 2_765 .
C6A C5C H5CA 83.4 2_765 .
C5A C5C H5CA 126.2 2_765 .
C6C C5C H5CA 126.2 . .
C7A C5C H5CA 48.6 2_765 .
C4C C5C H5CA 126.2 . .
C5A C6C C4A 98(10) 2_765 2_765
C5A C6C C5C 36(10) 2_765 .
C4A C6C C5C 118.10(9) 2_765 .
C5A C6C C6A 36(10) 2_765 2_765
C4A C6C C6A 118.08(9) 2_765 2_765
C5C C6C C6A 0.04(8) . 2_765
C5A C6C C7C 106(10) 2_765 .
C4A C6C C7C 95.22(7) 2_765 .
C5C C6C C7C 128.8 . .
C6A C6C C7C 128.74(6) 2_765 .
C5A C6C H6CA 127.0 2_765 .
C4A C6C H6CA 49.5 2_765 .
C5C C6C H6CA 115.6 . .
C6A C6C H6CA 115.6 2_765 .
C7C C6C H6CA 115.6 . .
N3C C7C C6C 114.5 . .
N3C C7C H7CA 122.7 . .
C6C C7C H7CA 122.7 . .
C5A C4A C6C 0.08(14) . 2_765
C5A C4A C3A 120.71(12) . .
C6C C4A C3A 120.77(16) 2_765 .
C5A C4A H4AA 119.6 . .
C6C C4A H4AA 119.6 2_765 .
C3A C4A H4AA 119.7 . .
C6C C5A C4A 80(10) 2_765 .
C6C C5A C5C 144(10) 2_765 2_765
C4A C5A C5C 118.2 . 2_765
C6C C5A C6A 144(10) 2_765 .
C4A C5A C6A 118.2 . .
C5C C5A C6A 0.04(9) 2_765 .
C6C C5A H5AA 51.6 2_765 .
C4A C5A H5AA 120.9 . .
C5C C5A H5AA 120.9 2_765 .
C6A C5A H5AA 120.9 . .
C5C C6A C5A 37(10) 2_765 .
C5C C6A C6C 36(10) 2_765 2_765
C5A C6A C6C 0.04(8) . 2_765
C5C C6A C7A 126(10) 2_765 .
C5A C6A C7A 121.4 . .
C6C C6A C7A 121.4 2_765 .
C5C C6A H6AA 102.3 2_765 .
C5A C6A H6AA 119.3 . .
C6C C6A H6AA 119.3 2_765 .
C7A C6A H6AA 119.3 . .
N3A C7A C6A 119.71(10) . .
N3A C7A C5C 119.67(15) . 2_765
C6A C7A C5C 0.06(13) . 2_765
N3A C7A H7AA 120.2 . .
C6A C7A H7AA 120.1 . .
C5C C7A H7AA 120.2 2_765 .
C9A C8A C13A 120.9 . .
C9A C8A N1A 117.38(8) . .
C13A C8A N1A 121.76(8) . .
C8A C9A C10A 120.8 . .
C8A C9A H9AA 119.6 . .
C10A C9A H9AA 119.6 . .
C11A C10A C9A 120.4 . .
C11A C10A H10A 119.8 . .
C9A C10A H10A 119.8 . .
C10A C11A C12A 121.0 . .
C10A C11A H11A 119.5 . .
C12A C11A H11A 119.5 . .
C17A C12A C11A 121.1 . .
C17A C12A C13A 119.5 . .
C11A C12A C13A 119.4 . .
C14A C13A C8A 124.5 . .
C14A C13A C12A 117.9 . .
C8A C13A C12A 117.7 . .
C15A C14A C13A 120.9 . .
C15A C14A H14A 119.5 . .
C13A C14A H14A 119.5 . .
C14A C15A C16A 120.8 . .
C14A C15A H15A 119.6 . .
C16A C15A H15A 119.6 . .
C17A C16A C15A 120.2 . .
C17A C16A H16A 119.9 . .
C15A C16A H16A 119.9 . .
C16A C17A C12A 120.7 . .
C16A C17A H17A 119.7 . .
C12A C17A H17A 119.7 . .
N2B N1B C8B 113.5 . .
N2B N1B B1B 125.7 . .
C8B N1B B1B 120.1 . .
C2B N2B N1B 118.8 . .
C3B N3B C7B 120.1 . .
C3B N3B B1B 123.2 . .
C7B N3B B1B 116.7 . .
F2B B1B F1B 109.7 . .
F2B B1B N1B 111.5 . .
F1B B1B N1B 110.7 . .
F2B B1B N3B 109.6 . .
F1B B1B N3B 107.8 . .
N1B B1B N3B 107.4 . .
N4B C1B C2B 178.7 . .
N2B C2B C1B 113.8 . .
N2B C2B C3B 126.3 . .
C1B C2B C3B 119.7 . .
N3B C3B C4B 119.7 . .
N3B C3B C2B 116.7 . .
C4B C3B C2B 123.6 . .
C5B C4B C3B 119.6 . .
C5B C4B H4BA 120.2 . .
C3B C4B H4BA 120.2 . .
C4B C5B C6B 119.9 . .
C4B C5B H5BA 120.1 . .
C6B C5B H5BA 120.1 . .
C7B C6B C5B 119.2 . .
C7B C6B H6BA 120.4 . .
C5B C6B H6BA 120.4 . .
N3B C7B C6B 121.6 . .
N3B C7B H7BA 119.2 . .
C6B C7B H7BA 119.2 . .
C9B C8B C13B 121.5 . .
C9B C8B N1B 119.1 . .
C13B C8B N1B 119.4 . .
C8B C9B C10B 119.9 . .
C8B C9B H9BA 120.1 . .
C10B C9B H9BA 120.1 . .
C11B C10B C9B 120.1 . .
C11B C10B H10B 120.0 . .
C9B C10B H10B 120.0 . .
C10B C11B C12B 121.1 . .
C10B C11B H11B 119.5 . .
C12B C11B H11B 119.5 . .
C11B C12B C17B 122.7 . .
C11B C12B C13B 119.0 . .
C17B C12B C13B 118.3 . .
C8B C13B C14B 123.1 . .
C8B C13B C12B 118.5 . .
C14B C13B C12B 118.4 . .
C15B C14B C13B 120.5 . .
C15B C14B H14B 119.7 . .
C13B C14B H14B 119.7 . .
C14B C15B C16B 120.1 . .
C14B C15B H15B 119.9 . .
C16B C15B H15B 119.9 . .
C17B C16B C15B 120.9 . .
C17B C16B H16B 119.5 . .
C15B C16B H16B 119.5 . .
C16B C17B C12B 121.6 . .
C16B C17B H17B 119.2 . .
C12B C17B H17B 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1A B1A 1.419(3) .
F2A B1A 1.351(3) .
F1C B1A 1.296(6) .
F2C B1A 1.208(7) .
B1A N1A 1.537(3) .
B1A N3A 1.593(3) .
B1A N3C 1.691(3) .
N1A N2A 1.325(2) .
N1A C8A 1.4393(19) .
N2A C2A 1.324(3) .
N3A C7A 1.355(2) .
N3A C3A 1.359(3) .
N4A C1A 1.141(3) .
C1A C2A 1.440(3) .
C2A C3C 1.491(3) .
C2A C3A 1.499(4) .
C3A C4A 1.399(3) .
N3C C7C 1.3381 .
N3C C3C 1.3646 .
C3C C4C 1.3991 .
C4C C5C 1.3959 .
C4C H4CA 0.9500 .
C5C C6A 0.002(3) 2_765
C5C C5A 1.3756(19) 2_765
C5C C6C 1.3771 .
C5C C7A 1.3899(11) 2_765
C5C H5CA 0.9500 .
C6C C5A 0.002(3) 2_765
C6C C4A 1.3460(11) 2_765
C6C C6A 1.3784(19) 2_765
C6C C7C 1.5156 .
C6C H6CA 0.9500 .
C7C H7CA 0.9500 .
C4A C5A 1.3463 .
C4A C6C 1.3459(17) 2_765
C4A H4AA 0.9600 .
C5A C6C 0.002(4) 2_765
C5A C5C 1.376(2) 2_765
C5A C6A 1.3770 .
C5A H5AA 0.9600 .
C6A C5C 0.002(4) 2_765
C6A C6C 1.378(2) 2_765
C6A C7A 1.3889 .
C6A H6AA 0.9601 .
C7A C5C 1.3899(15) 2_765
C7A H7AA 0.9601 .
C8A C9A 1.3655 .
C8A C13A 1.4258 .
C9A C10A 1.4050 .
C9A H9AA 0.9500 .
C10A C11A 1.3475 .
C10A H10A 0.9500 .
C11A C12A 1.4212 .
C11A H11A 0.9500 .
C12A C17A 1.4035 .
C12A C13A 1.4268 .
C13A C14A 1.4188 .
C14A C15A 1.3546 .
C14A H14A 0.9500 .
C15A C16A 1.4028 .
C15A H15A 0.9500 .
C16A C17A 1.3634 .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
F1B B1B 1.3863 .
F2B B1B 1.3609 .
N1B N2B 1.3279 .
N1B C8B 1.4442 .
N1B B1B 1.5304 .
N2B C2B 1.3152 .
N3B C3B 1.3537 .
N3B C7B 1.3558 .
N3B B1B 1.5743 .
N4B C1B 1.1423 .
C1B C2B 1.4362 .
C2B C3B 1.4374 .
C3B C4B 1.3990 .
C4B C5B 1.3743 .
C4B H4BA 0.9500 .
C5B C6B 1.3749 .
C5B H5BA 0.9500 .
C6B C7B 1.3661 .
C6B H6BA 0.9500 .
C7B H7BA 0.9500 .
C8B C9B 1.3560 .
C8B C13B 1.4115 .
C9B C10B 1.4234 .
C9B H9BA 0.9500 .
C10B C11B 1.3595 .
C10B H10B 0.9500 .
C11B C12B 1.4096 .
C11B H11B 0.9500 .
C12B C17B 1.4174 .
C12B C13B 1.4234 .
C13B C14B 1.4234 .
C14B C15B 1.3669 .
C14B H14B 0.9500 .
C15B C16B 1.4019 .
C15B H15B 0.9500 .
C16B C17B 1.3329 .
C16B H16B 0.9500 .
C17B H17B 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_4
F2C B1A N1A N2A 79.2(4) . .
F1C B1A N1A N2A -142.0(4) . .
F2A B1A N1A N2A -88.8(3) . .
F1A B1A N1A N2A 147.3(2) . .
N3A B1A N1A N2A 30.6(3) . .
N3C B1A N1A N2A -32.1(3) . .
F2C B1A N1A C8A -111.8(4) . .
F1C B1A N1A C8A 27.0(5) . .
F2A B1A N1A C8A 80.2(3) . .
F1A B1A N1A C8A -43.7(3) . .
N3A B1A N1A C8A -160.46(17) . .
N3C B1A N1A C8A 136.88(15) . .
C8A N1A N2A C2A 179.31(18) . .
B1A N1A N2A C2A -11.0(3) . .
F2C B1A N3A C7A 73.1(5) . .
F1C B1A N3A C7A -32.9(7) . .
F2A B1A N3A C7A -81.0(3) . .
F1A B1A N3A C7A 35.8(3) . .
N1A B1A N3A C7A 157.78(19) . .
N3C B1A N3A C7A -112.7(2) . .
F2C B1A N3A C3A -113.1(5) . .
F1C B1A N3A C3A 140.9(6) . .
F2A B1A N3A C3A 92.8(3) . .
F1A B1A N3A C3A -150.4(2) . .
N1A B1A N3A C3A -28.4(3) . .
N3C B1A N3A C3A 61.1(2) . .
N1A N2A C2A C1A 178.6(2) . .
N1A N2A C2A C3C 58.7(3) . .
N1A N2A C2A C3A -14.3(4) . .
N4A C1A C2A N2A 180(100) . .
N4A C1A C2A C3C -57(6) . .
N4A C1A C2A C3A 12(6) . .
C7A N3A C3A C4A 2.0(3) . .
B1A N3A C3A C4A -171.9(2) . .
C7A N3A C3A C2A -176.92(19) . .
B1A N3A C3A C2A 9.2(3) . .
N2A C2A C3A N3A 14.7(4) . .
C1A C2A C3A N3A -178.7(2) . .
C3C C2A C3A N3A -84.2(2) . .
N2A C2A C3A C4A -164.2(2) . .
C1A C2A C3A C4A 2.5(4) . .
C3C C2A C3A C4A 97.0(2) . .
F2C B1A N3C C7C 101.6(4) . .
F1C B1A N3C C7C -41.2(3) . .
F2A B1A N3C C7C -45.87(15) . .
F1A B1A N3C C7C 25.1(5) . .
N1A B1A N3C C7C -155.83(11) . .
N3A B1A N3C C7C 97.01(12) . .
F2C B1A N3C C3C -67.0(4) . .
F1C B1A N3C C3C 150.2(3) . .
F2A B1A N3C C3C 145.50(10) . .
F1A B1A N3C C3C -143.5(4) . .
N1A B1A N3C C3C 35.5(2) . .
N3A B1A N3C C3C -71.63(14) . .
C7C N3C C3C C4C -0.6 . .
B1A N3C C3C C4C 167.36(12) . .
C7C N3C C3C C2A -166.59(12) . .
B1A N3C C3C C2A 1.40(17) . .
N2A C2A C3C N3C -50.6(2) . .
C1A C2A C3C N3C -175.34(15) . .
C3A C2A C3C N3C 69.95(14) . .
N2A C2A C3C C4C 144.84(13) . .
C1A C2A C3C C4C 20.1(3) . .
C3A C2A C3C C4C -94.63(15) . .
N3C C3C C4C C5C 4.5 . .
C2A C3C C4C C5C 167.76(14) . .
C3C C4C C5C C6A -150(92) . 2_765
C3C C4C C5C C5A -6.2 . 2_765
C3C C4C C5C C6C -6.2 . .
C3C C4C C5C C7A -136.86(7) . 2_765
C6A C5C C6C C5A -10(24) 2_765 2_765
C7A C5C C6C C5A 64(94) 2_765 2_765
C4C C5C C6C C5A -57(71) . 2_765
C6A C5C C6C C4A -72(100) 2_765 2_765
C5A C5C C6C C4A -62(94) 2_765 2_765
C7A C5C C6C C4A 1.9 2_765 2_765
C4C C5C C6C C4A -119.02(8) . 2_765
C5A C5C C6C C6A 10(23) 2_765 2_765
C7A C5C C6C C6A 74(100) 2_765 2_765
C4C C5C C6C C6A -47(77) . 2_765
C6A C5C C6C C7C 52(77) 2_765 .
C5A C5C C6C C7C 62(71) 2_765 .
C7A C5C C6C C7C 126.02(8) 2_765 .
C4C C5C C6C C7C 5.1 . .
C3C N3C C7C C6C -0.3 . .
B1A N3C C7C C6C -169.15(11) . .
C5A C6C C7C N3C 31(62) 2_765 .
C4A C6C C7C N3C 130.50(9) 2_765 .
C5C C6C C7C N3C -2.3 . .
C6A C6C C7C N3C -2.29(5) 2_765 .
N3A C3A C4A C5A -1.4(3) . .
C2A C3A C4A C5A 177.41(17) . .
N3A C3A C4A C6C -1.5(3) . 2_765
C2A C3A C4A C6C 177.36(19) . 2_765
C3A C4A C5A C6C -146(100) . 2_765
C6C C4A C5A C5C 147(100) 2_765 2_765
C3A C4A C5A C5C 1.30(13) . 2_765
C6C C4A C5A C6A 147(100) 2_765 .
C3A C4A C5A C6A 1.34(13) . .
C6C C5A C6A C5C 2(22) 2_765 2_765
C4A C5A C6A C5C -112(100) . 2_765
C4A C5A C6A C6C -114(100) . 2_765
C5C C5A C6A C6C -2(22) 2_765 2_765
C6C C5A C6A C7A 112(100) 2_765 .
C4A C5A C6A C7A -1.9 . .
C5C C5A C6A C7A 110(100) 2_765 .
C3A N3A C7A C6A -2.5(3) . .
B1A N3A C7A C6A 171.24(17) . .
C3A N3A C7A C5C -2.5(3) . 2_765
B1A N3A C7A C5C 171.29(19) . 2_765
C5C C6A C7A N3A 47(100) 2_765 .
C5A C6A C7A N3A 2.52(11) . .
C6C C6A C7A N3A 2.57(12) 2_765 .
C5A C6A C7A C5C -44(100) . 2_765
C6C C6A C7A C5C -44(100) 2_765 2_765
N2A N1A C8A C9A -134.50(14) . .
B1A N1A C8A C9A 55.6(2) . .
N2A N1A C8A C13A 46.69(18) . .
B1A N1A C8A C13A -123.16(18) . .
C13A C8A C9A C10A 0.9 . .
N1A C8A C9A C10A -177.87(8) . .
C8A C9A C10A C11A -0.8 . .
C9A C10A C11A C12A -0.1 . .
C10A C11A C12A C17A -179.5 . .
C10A C11A C12A C13A 0.9 . .
C9A C8A C13A C14A -177.9 . .
N1A C8A C13A C14A 0.84(9) . .
C9A C8A C13A C12A -0.2 . .
N1A C8A C13A C12A 178.62(9) . .
C17A C12A C13A C14A -2.5 . .
C11A C12A C13A C14A 177.2 . .
C17A C12A C13A C8A 179.6 . .
C11A C12A C13A C8A -0.7 . .
C8A C13A C14A C15A -179.2 . .
C12A C13A C14A C15A 3.1 . .
C13A C14A C15A C16A -1.8 . .
C14A C15A C16A C17A -0.1 . .
C15A C16A C17A C12A 0.7 . .
C11A C12A C17A C16A -179.0 . .
C13A C12A C17A C16A 0.6 . .
C8B N1B N2B C2B -179.4 . .
B1B N1B N2B C2B 10.3 . .
N2B N1B B1B F2B -136.1 . .
C8B N1B B1B F2B 54.2 . .
N2B N1B B1B F1B 101.5 . .
C8B N1B B1B F1B -68.2 . .
N2B N1B B1B N3B -16.0 . .
C8B N1B B1B N3B 174.3 . .
C3B N3B B1B F2B 133.8 . .
C7B N3B B1B F2B -48.4 . .
C3B N3B B1B F1B -106.8 . .
C7B N3B B1B F1B 71.0 . .
C3B N3B B1B N1B 12.6 . .
C7B N3B B1B N1B -169.6 . .
N1B N2B C2B C1B 176.4 . .
N1B N2B C2B C3B 1.1 . .
N4B C1B C2B N2B -63.0 . .
N4B C1B C2B C3B 112.7 . .
C7B N3B C3B C4B 0.0 . .
B1B N3B C3B C4B 177.8 . .
C7B N3B C3B C2B 177.9 . .
B1B N3B C3B C2B -4.3 . .
N2B C2B C3B N3B -3.8 . .
C1B C2B C3B N3B -178.9 . .
N2B C2B C3B C4B 174.0 . .
C1B C2B C3B C4B -1.1 . .
N3B C3B C4B C5B 0.5 . .
C2B C3B C4B C5B -177.2 . .
C3B C4B C5B C6B -0.6 . .
C4B C5B C6B C7B 0.2 . .
C3B N3B C7B C6B -0.5 . .
B1B N3B C7B C6B -178.4 . .
C5B C6B C7B N3B 0.4 . .
N2B N1B C8B C9B 110.2 . .
B1B N1B C8B C9B -78.9 . .
N2B N1B C8B C13B -70.3 . .
B1B N1B C8B C13B 100.6 . .
C13B C8B C9B C10B 0.7 . .
N1B C8B C9B C10B -179.9 . .
C8B C9B C10B C11B 1.1 . .
C9B C10B C11B C12B -2.2 . .
C10B C11B C12B C17B -179.3 . .
C10B C11B C12B C13B 1.5 . .
C9B C8B C13B C14B 176.9 . .
N1B C8B C13B C14B -2.6 . .
C9B C8B C13B C12B -1.3 . .
N1B C8B C13B C12B 179.2 . .
C11B C12B C13B C8B 0.3 . .
C17B C12B C13B C8B -179.0 . .
C11B C12B C13B C14B -178.0 . .
C17B C12B C13B C14B 2.7 . .
C8B C13B C14B C15B 179.3 . .
C12B C13B C14B C15B -2.5 . .
C13B C14B C15B C16B 0.6 . .
C14B C15B C16B C17B 1.1 . .
C15B C16B C17B C12B -0.9 . .
C11B C12B C17B C16B 179.7 . .
C13B C12B C17B C16B -1.1 . .
