#------------------------------------------------------------------------------
#$Date: 2017-06-28 09:15:53 +0300 (Wed, 28 Jun 2017) $
#$Revision: 198199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228568.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_7228568
loop_
_publ_author_name
'Carreras, Lucas'
'Rovira, Laura'
'Vaquero, Mónica'
'Mon, Ignasi'
'Martin, Eddy'
'Benet-Buchholz, Jordi'
'Vidal-Ferran, Anton'
_publ_section_title
;
 Syntheses, characterisation and solid-state study of alkali and ammonium
 BArF salts
;
_journal_issue                   52
_journal_name_full               'RSC Adv.'
_journal_page_first              32833
_journal_paper_doi               10.1039/C7RA05928K
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C40 H26 B F24 N O'
_chemical_formula_weight         1003.43
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.351(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.752(5)
_cell_length_b                   9.487(2)
_cell_length_c                   19.182(4)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.33
_cell_volume                     4128.5(15)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25002
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_min         1.795
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 3576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10245
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0493
_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)+(0.0709P)²+2.3256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                8982
_reflns_number_total             10245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra05928k2.cif
_cod_data_source_block           mo_IM223WK_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        4128.7(15)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7228568
_shelx_shelxl_version_number     2014/7
_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   0.958
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.76983(13) -0.0877(3) 0.24340(15) 0.0314(6) Uani 1 1 d . . . . .
H1NA H 0.7556 -0.1761 0.2346 0.047 Uiso 1 1 calc DR U . . .
H1NB H 0.7832 -0.0808 0.2892 0.047 Uiso 1 1 calc R U . . .
H1NC H 0.8000 -0.0703 0.2160 0.047 Uiso 1 1 calc R U . . .
C1 C 0.69761(17) -0.0002(5) 0.1512(2) 0.0417(9) Uani 1 1 d . . . . .
H1A H 0.7292 0.0184 0.1205 0.063 Uiso 1 1 calc R U . . .
H1B H 0.6651 0.0660 0.1403 0.063 Uiso 1 1 calc R U . . .
H1C H 0.6834 -0.0969 0.1440 0.063 Uiso 1 1 calc R U . . .
C2 C 0.72120(14) 0.0188(4) 0.22739(18) 0.0295(7) Uani 1 1 d . . . . .
H2 H 0.6885 -0.0026 0.2578 0.035 Uiso 1 1 calc R U . . .
C3 C 0.74574(14) 0.1632(4) 0.2475(2) 0.0319(7) Uani 1 1 d . . . . .
C4 C 0.78297(18) 0.2319(4) 0.2045(3) 0.0466(10) Uani 1 1 d . . . . .
H4 H 0.7894 0.1941 0.1598 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8108(2) 0.3564(5) 0.2269(3) 0.0598(13) Uani 1 1 d . . . . .
H5 H 0.8370 0.4024 0.1980 0.072 Uiso 1 1 calc R U . . .
C6 C 0.80041(19) 0.4124(5) 0.2906(3) 0.0536(11) Uani 1 1 d . . . . .
H6 H 0.8205 0.4955 0.3064 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7607(2) 0.3487(4) 0.3321(2) 0.0462(10) Uani 1 1 d . . . . .
H7 H 0.7521 0.3905 0.3752 0.055 Uiso 1 1 calc R U . . .
C8 C 0.73362(17) 0.2230(4) 0.3103(2) 0.0369(8) Uani 1 1 d . . . . .
H8 H 0.7067 0.1784 0.3388 0.044 Uiso 1 1 calc R U . . .
B1A B 0.5000 1.0089(5) 0.5000 0.0167(8) Uani 1 2 d S T P . .
C1A C 0.50391(12) 1.1128(3) 0.43212(15) 0.0179(5) Uani 1 1 d . . . . .
C2A C 0.46762(12) 1.1037(3) 0.37025(15) 0.0184(5) Uani 1 1 d . . . . .
H2A H 0.4384 1.0321 0.3658 0.022 Uiso 1 1 calc R U . . .
C3A C 0.47319(12) 1.1971(3) 0.31459(15) 0.0186(5) Uani 1 1 d . . . . .
C4A C 0.51535(13) 1.3031(3) 0.31865(16) 0.0211(6) Uani 1 1 d . . . . .
H4A H 0.5192 1.3659 0.2807 0.025 Uiso 1 1 calc R U . . .
C5A C 0.55186(13) 1.3146(3) 0.38015(16) 0.0210(6) Uani 1 1 d . . . . .
C6A C 0.54582(13) 1.2229(3) 0.43565(15) 0.0193(5) Uani 1 1 d . . . . .
H6A H 0.5707 1.2346 0.4773 0.023 Uiso 1 1 calc R U . . .
C7A C 0.43183(13) 1.1847(3) 0.25066(16) 0.0243(6) Uani 1 1 d . . . . .
C8A C 0.59493(15) 1.4342(4) 0.38764(17) 0.0277(7) Uani 1 1 d . . . . .
C9A C 0.44190(12) 0.9046(3) 0.49081(14) 0.0165(5) Uani 1 1 d . . . . .
C10A C 0.39120(12) 0.9204(3) 0.52678(15) 0.0197(6) Uani 1 1 d . . . . .
H10A H 0.3888 0.9977 0.5580 0.024 Uiso 1 1 calc R U . . .
C11A C 0.34386(13) 0.8267(3) 0.51849(16) 0.0206(6) Uani 1 1 d . . . . .
C12A C 0.34456(12) 0.7121(3) 0.47370(15) 0.0203(6) Uani 1 1 d . . . . .
H12A H 0.3123 0.6486 0.4681 0.024 Uiso 1 1 calc R U . . .
C13A C 0.39454(12) 0.6944(3) 0.43731(15) 0.0186(5) Uani 1 1 d . . . . .
C14A C 0.44150(12) 0.7875(3) 0.44556(15) 0.0182(5) Uani 1 1 d . . . . .
H14A H 0.4748 0.7716 0.4196 0.022 Uiso 1 1 calc R U . . .
C15A C 0.29071(14) 0.8499(4) 0.5583(2) 0.0327(8) Uani 1 1 d . . . . .
C16A C 0.39872(14) 0.5667(3) 0.39183(17) 0.0249(6) Uani 1 1 d . . . . .
F1A F 0.37819(9) 1.2393(3) 0.26022(11) 0.0405(5) Uani 1 1 d . . . . .
F2A F 0.42197(10) 1.0515(2) 0.23058(10) 0.0362(5) Uani 1 1 d . . . . .
F3A F 0.45042(10) 1.2525(3) 0.19511(11) 0.0435(6) Uani 1 1 d . . . . .
F4A F 0.61830(11) 1.4641(3) 0.32718(11) 0.0470(6) Uani 1 1 d . . . . .
F5A F 0.56949(11) 1.5532(2) 0.40789(14) 0.0453(6) Uani 1 1 d . . . . .
F6A F 0.64011(9) 1.4093(3) 0.43442(12) 0.0426(6) Uani 1 1 d . . . . .
F7A F 0.2734(3) 0.9912(6) 0.5544(4) 0.0539(16) Uani 0.5 1 d D U P A 1
F8A F 0.3001(4) 0.8293(10) 0.6257(4) 0.054(2) Uani 0.5 1 d D U P A 1
F9A F 0.2425(3) 0.7825(10) 0.5331(4) 0.0455(17) Uani 0.5 1 d D U P A 1
F7A' F 0.2568(5) 0.9519(13) 0.5297(5) 0.049(2) Uani 0.3 1 d D U P A 2
F8A' F 0.3048(6) 0.8889(12) 0.6238(6) 0.035(2) Uani 0.3 1 d D U P A 2
F9A' F 0.2558(5) 0.7360(11) 0.5600(7) 0.045(2) Uani 0.3 1 d D U P A 2
F7A" F 0.2952(7) 0.9431(15) 0.6112(10) 0.049(3) Uani 0.2 1 d D U P A 3
F8A" F 0.2818(7) 0.7233(14) 0.6000(9) 0.055(3) Uani 0.2 1 d D U P A 3
F9A" F 0.2433(6) 0.868(2) 0.5226(7) 0.048(3) Uani 0.2 1 d D U P A 3
F10A F 0.34654(9) 0.5060(3) 0.37516(15) 0.0517(7) Uani 1 1 d . . . . .
F11A F 0.43154(12) 0.4654(3) 0.42295(14) 0.0516(7) Uani 1 1 d . . . . .
F12A F 0.42274(16) 0.5931(3) 0.33259(13) 0.0672(10) Uani 1 1 d . . . . .
B1B B 0.5000 0.0043(5) 0.0000 0.0174(8) Uani 1 2 d S T P . .
C1B C 0.49363(13) -0.0993(3) 0.06771(15) 0.0188(5) Uani 1 1 d . . . . .
C2B C 0.52531(12) -0.0832(3) 0.13228(15) 0.0192(5) Uani 1 1 d . . . . .
H2B H 0.5528 -0.0080 0.1384 0.023 Uiso 1 1 calc R U . . .
C3B C 0.51804(13) -0.1739(3) 0.18834(15) 0.0205(6) Uani 1 1 d . . . . .
C4B C 0.47885(13) -0.2862(3) 0.18174(15) 0.0227(6) Uani 1 1 d . . . . .
H4B H 0.4739 -0.3482 0.2198 0.027 Uiso 1 1 calc R U . . .
C5B C 0.44721(13) -0.3047(3) 0.11776(16) 0.0224(6) Uani 1 1 d . . . . .
C6B C 0.45417(13) -0.2141(3) 0.06188(16) 0.0213(6) Uani 1 1 d . . . . .
H6B H 0.4318 -0.2300 0.0187 0.026 Uiso 1 1 calc R U . . .
C7B C 0.55510(15) -0.1552(4) 0.25562(17) 0.0265(6) Uani 1 1 d . . . . .
C8B C 0.40724(15) -0.4300(4) 0.10629(17) 0.0277(7) Uani 1 1 d . . . . .
C9B C 0.55794(12) 0.1077(3) 0.01192(14) 0.0178(5) Uani 1 1 d . . . . .
C10B C 0.60854(13) 0.0963(3) -0.02442(15) 0.0204(6) Uani 1 1 d . . . . .
H10B H 0.6109 0.0229 -0.0578 0.025 Uiso 1 1 calc R U . . .
C11B C 0.65599(13) 0.1894(4) -0.01343(16) 0.0228(6) Uani 1 1 d . . . . .
C12B C 0.65493(13) 0.2971(3) 0.03515(16) 0.0239(6) Uani 1 1 d . . . . .
H12B H 0.6874 0.3595 0.0430 0.029 Uiso 1 1 calc R U . . .
C13B C 0.60528(13) 0.3113(3) 0.07194(16) 0.0221(6) Uani 1 1 d . . . . .
C14B C 0.55752(12) 0.2200(3) 0.06020(15) 0.0194(5) Uani 1 1 d . . . . .
H14B H 0.5236 0.2337 0.0855 0.023 Uiso 1 1 calc R U . . .
C15B C 0.70821(14) 0.1748(4) -0.05626(19) 0.0316(8) Uani 1 1 d . . . . .
C16B C 0.60387(16) 0.4276(4) 0.12397(19) 0.0312(7) Uani 1 1 d . . . . .
F1B F 0.57391(10) -0.0225(3) 0.26663(11) 0.0400(5) Uani 1 1 d . . . . .
F2B F 0.52710(12) -0.1895(3) 0.31146(11) 0.0525(7) Uani 1 1 d . . . . .
F3B F 0.60441(12) -0.2324(3) 0.25812(14) 0.0604(8) Uani 1 1 d . . . . .
F4B F 0.35804(9) -0.4014(2) 0.06519(12) 0.0383(5) Uani 1 1 d . . . . .
F5B F 0.38856(10) -0.4807(2) 0.16688(11) 0.0399(5) Uani 1 1 d . . . . .
F6B F 0.43357(10) -0.5378(2) 0.07638(12) 0.0393(5) Uani 1 1 d . . . . .
F7B F 0.69734(12) 0.2315(5) -0.11933(14) 0.0789(12) Uani 1 1 d . . . . .
F8B F 0.75603(11) 0.2376(5) -0.02879(16) 0.0753(11) Uani 1 1 d . . . . .
F9B F 0.72254(15) 0.0426(3) -0.0675(2) 0.0850(12) Uani 1 1 d . . . . .
F10B F 0.6108(2) 0.5535(3) 0.09795(16) 0.0863(13) Uani 1 1 d . . . . .
F11B F 0.64652(14) 0.4122(4) 0.17648(17) 0.0796(11) Uani 1 1 d . . . . .
F12B F 0.55477(12) 0.4331(3) 0.15738(14) 0.0545(7) Uani 1 1 d . . . . .
O1W O 0.71645(14) 0.6576(3) 0.2342(2) 0.0535(8) Uani 1 1 d D . . . .
H1W1 H 0.691(2) 0.641(5) 0.266(2) 0.080 Uiso 1 1 d D U . . .
H1W2 H 0.724(3) 0.571(3) 0.221(3) 0.080 Uiso 1 1 d D U . . .
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
N1 C2 C3 107.6(3) . .
N1 C2 C1 108.3(3) . .
C3 C2 C1 116.4(3) . .
C8 C3 C4 119.8(4) . .
C8 C3 C2 120.0(3) . .
C4 C3 C2 120.1(4) . .
C3 C4 C5 119.8(4) . .
C6 C5 C4 119.9(4) . .
C5 C6 C7 120.5(4) . .
C6 C7 C8 119.5(4) . .
C3 C8 C7 120.1(4) . .
C1A B1A C1A 106.2(3) 2_656 .
C1A B1A C9A 110.72(14) 2_656 .
C1A B1A C9A 111.51(14) . .
C1A B1A C9A 111.51(14) 2_656 2_656
C1A B1A C9A 110.72(14) . 2_656
C9A B1A C9A 106.3(3) . 2_656
C2A C1A C6A 116.1(3) . .
C2A C1A B1A 125.0(2) . .
C6A C1A B1A 118.9(2) . .
C1A C2A C3A 121.8(3) . .
C4A C3A C2A 121.2(3) . .
C4A C3A C7A 119.5(3) . .
C2A C3A C7A 119.2(3) . .
C3A C4A C5A 118.0(3) . .
C6A C5A C4A 120.8(3) . .
C6A C5A C8A 120.2(3) . .
C4A C5A C8A 118.9(3) . .
C5A C6A C1A 122.1(3) . .
F2A C7A F3A 106.3(3) . .
F2A C7A F1A 105.6(3) . .
F3A C7A F1A 105.5(3) . .
F2A C7A C3A 113.2(3) . .
F3A C7A C3A 113.4(3) . .
F1A C7A C3A 112.2(3) . .
F6A C8A F5A 106.4(3) . .
F6A C8A F4A 106.5(3) . .
F5A C8A F4A 106.3(3) . .
F6A C8A C5A 113.3(3) . .
F5A C8A C5A 111.8(3) . .
F4A C8A C5A 112.1(3) . .
C10A C9A C14A 115.0(3) . .
C10A C9A B1A 124.6(2) . .
C14A C9A B1A 120.4(2) . .
C11A C10A C9A 122.3(3) . .
C12A C11A C10A 121.7(3) . .
C12A C11A C15A 118.7(3) . .
C10A C11A C15A 119.7(3) . .
C11A C12A C13A 117.0(3) . .
C14A C13A C12A 121.3(3) . .
C14A C13A C16A 119.9(3) . .
C12A C13A C16A 118.7(3) . .
C13A C14A C9A 122.8(3) . .
F8A C15A F9A 110.9(6) . .
F8A' C15A F7A' 106.2(7) . .
F8A' C15A F9A' 107.7(8) . .
F7A' C15A F9A' 105.6(7) . .
F9A" C15A F7A" 109.7(9) . .
F8A C15A F7A 102.8(6) . .
F9A C15A F7A 102.8(5) . .
F9A" C15A F8A" 105.3(9) . .
F7A" C15A F8A" 97.7(9) . .
F9A" C15A C11A 116.1(7) . .
F8A C15A C11A 113.9(5) . .
F8A' C15A C11A 112.3(7) . .
F9A C15A C11A 114.8(4) . .
F7A' C15A C11A 111.3(6) . .
F9A' C15A C11A 113.4(5) . .
F7A" C15A C11A 117.6(7) . .
F7A C15A C11A 110.4(4) . .
F8A" C15A C11A 108.0(6) . .
F12A C16A F11A 105.5(3) . .
F12A C16A F10A 107.1(3) . .
F11A C16A F10A 104.7(3) . .
F12A C16A C13A 113.3(3) . .
F11A C16A C13A 112.4(3) . .
F10A C16A C13A 113.1(3) . .
C1B B1B C1B 106.5(3) 2_655 .
C1B B1B C9B 110.40(14) 2_655 .
C1B B1B C9B 111.37(14) . .
C1B B1B C9B 111.36(14) 2_655 2_655
C1B B1B C9B 110.40(14) . 2_655
C9B B1B C9B 106.8(3) . 2_655
C2B C1B C6B 116.0(3) . .
C2B C1B B1B 124.5(2) . .
C6B C1B B1B 119.5(2) . .
C1B C2B C3B 122.2(3) . .
C4B C3B C2B 121.0(3) . .
C4B C3B C7B 119.0(3) . .
C2B C3B C7B 119.9(3) . .
C5B C4B C3B 117.7(3) . .
C4B C5B C6B 121.5(3) . .
C4B C5B C8B 119.8(3) . .
C6B C5B C8B 118.6(3) . .
C5B C6B C1B 121.6(3) . .
F2B C7B F3B 106.8(3) . .
F2B C7B F1B 105.6(3) . .
F3B C7B F1B 104.6(3) . .
F2B C7B C3B 113.1(3) . .
F3B C7B C3B 112.4(3) . .
F1B C7B C3B 113.5(3) . .
F6B C8B F4B 106.4(3) . .
F6B C8B F5B 106.0(3) . .
F4B C8B F5B 105.8(3) . .
F6B C8B C5B 112.5(3) . .
F4B C8B C5B 113.1(3) . .
F5B C8B C5B 112.4(3) . .
C10B C9B C14B 115.7(3) . .
C10B C9B B1B 124.6(2) . .
C14B C9B B1B 119.7(2) . .
C9B C10B C11B 122.2(3) . .
C12B C11B C10B 121.0(3) . .
C12B C11B C15B 119.4(3) . .
C10B C11B C15B 119.6(3) . .
C13B C12B C11B 118.2(3) . .
C12B C13B C14B 120.9(3) . .
C12B C13B C16B 118.3(3) . .
C14B C13B C16B 120.8(3) . .
C13B C14B C9B 122.1(3) . .
F8B C15B F9B 106.8(4) . .
F8B C15B F7B 105.8(3) . .
F9B C15B F7B 105.5(4) . .
F8B C15B C11B 113.8(3) . .
F9B C15B C11B 113.1(3) . .
F7B C15B C11B 111.1(3) . .
F10B C16B F12B 106.1(3) . .
F10B C16B F11B 106.4(4) . .
F12B C16B F11B 103.1(3) . .
F10B C16B C13B 114.3(3) . .
F12B C16B C13B 114.4(3) . .
F11B C16B C13B 111.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.513(4) .
C1 C2 1.529(5) .
C2 C3 1.518(5) .
C3 C8 1.378(5) .
C3 C4 1.390(5) .
C4 C5 1.393(7) .
C5 C6 1.369(8) .
C6 C7 1.387(7) .
C7 C8 1.392(6) .
B1A C1A 1.641(4) 2_656
B1A C1A 1.641(4) .
B1A C9A 1.650(4) .
B1A C9A 1.650(4) 2_656
C1A C2A 1.396(4) .
C1A C6A 1.412(4) .
C2A C3A 1.401(4) .
C3A C4A 1.388(4) .
C3A C7A 1.493(4) .
C4A C5A 1.395(4) .
C5A C6A 1.390(4) .
C5A C8A 1.499(4) .
C7A F2A 1.335(4) .
C7A F3A 1.341(4) .
C7A F1A 1.351(4) .
C8A F6A 1.333(4) .
C8A F5A 1.339(4) .
C8A F4A 1.342(4) .
C9A C10A 1.396(4) .
C9A C14A 1.410(4) .
C10A C11A 1.396(4) .
C11A C12A 1.387(4) .
C11A C15A 1.495(4) .
C12A C13A 1.389(4) .
C13A C14A 1.386(4) .
C13A C16A 1.500(4) .
C15A F9A" 1.247(12) .
C15A F8A 1.309(8) .
C15A F8A' 1.325(10) .
C15A F9A 1.328(6) .
C15A F7A' 1.330(9) .
C15A F9A' 1.343(9) .
C15A F7A" 1.343(14) .
C15A F7A 1.398(7) .
C15A F8A" 1.465(12) .
C16A F12A 1.322(4) .
C16A F11A 1.330(4) .
C16A F10A 1.336(4) .
B1B C1B 1.644(4) 2_655
B1B C1B 1.644(4) .
B1B C9B 1.645(4) .
B1B C9B 1.645(4) 2_655
C1B C2B 1.393(4) .
C1B C6B 1.411(4) .
C2B C3B 1.397(4) .
C3B C4B 1.389(4) .
C3B C7B 1.498(4) .
C4B C5B 1.386(4) .
C5B C6B 1.392(4) .
C5B C8B 1.503(4) .
C7B F2B 1.328(4) .
C7B F3B 1.338(4) .
C7B F1B 1.341(4) .
C8B F6B 1.336(4) .
C8B F4B 1.347(4) .
C8B F5B 1.356(4) .
C9B C10B 1.395(4) .
C9B C14B 1.412(4) .
C10B C11B 1.398(4) .
C11B C12B 1.384(5) .
C11B C15B 1.501(4) .
C12B C13B 1.383(4) .
C13B C14B 1.395(4) .
C13B C16B 1.489(5) .
C15B F8B 1.315(5) .
C15B F9B 1.318(5) .
C15B F7B 1.330(5) .
C16B F10B 1.309(4) .
C16B F12B 1.331(4) .
C16B F11B 1.352(5) .
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
N1 C2 C3 C8 -99.7(4) .
C1 C2 C3 C8 138.7(4) .
N1 C2 C3 C4 76.9(4) .
C1 C2 C3 C4 -44.7(5) .
C8 C3 C4 C5 4.1(6) .
C2 C3 C4 C5 -172.5(4) .
C3 C4 C5 C6 -1.5(7) .
C4 C5 C6 C7 -2.2(8) .
C5 C6 C7 C8 3.2(7) .
C4 C3 C8 C7 -3.0(5) .
C2 C3 C8 C7 173.6(3) .
C6 C7 C8 C3 -0.6(6) .
C1A B1A C1A C2A -128.3(3) 2_656
C9A B1A C1A C2A -7.6(4) .
C9A B1A C1A C2A 110.5(3) 2_656
C1A B1A C1A C6A 50.1(2) 2_656
C9A B1A C1A C6A 170.8(2) .
C9A B1A C1A C6A -71.1(3) 2_656
C6A C1A C2A C3A 0.9(4) .
B1A C1A C2A C3A 179.4(2) .
C1A C2A C3A C4A 0.1(4) .
C1A C2A C3A C7A -178.1(3) .
C2A C3A C4A C5A -0.5(4) .
C7A C3A C4A C5A 177.8(3) .
C3A C4A C5A C6A -0.3(4) .
C3A C4A C5A C8A -175.9(3) .
C4A C5A C6A C1A 1.4(4) .
C8A C5A C6A C1A 177.0(3) .
C2A C1A C6A C5A -1.7(4) .
B1A C1A C6A C5A 179.7(3) .
C4A C3A C7A F2A 139.5(3) .
C2A C3A C7A F2A -42.2(4) .
C4A C3A C7A F3A 18.3(4) .
C2A C3A C7A F3A -163.5(3) .
C4A C3A C7A F1A -101.2(3) .
C2A C3A C7A F1A 77.1(4) .
C6A C5A C8A F6A 26.7(4) .
C4A C5A C8A F6A -157.6(3) .
C6A C5A C8A F5A -93.5(4) .
C4A C5A C8A F5A 82.1(4) .
C6A C5A C8A F4A 147.2(3) .
C4A C5A C8A F4A -37.1(4) .
C1A B1A C9A C10A 11.6(4) 2_656
C1A B1A C9A C10A -106.4(3) .
C9A B1A C9A C10A 132.9(3) 2_656
C1A B1A C9A C14A -166.6(2) 2_656
C1A B1A C9A C14A 75.4(3) .
C9A B1A C9A C14A -45.4(2) 2_656
C14A C9A C10A C11A 0.2(4) .
B1A C9A C10A C11A -178.2(3) .
C9A C10A C11A C12A -0.1(5) .
C9A C10A C11A C15A -179.8(3) .
C10A C11A C12A C13A 0.0(4) .
C15A C11A C12A C13A 179.7(3) .
C11A C12A C13A C14A 0.0(4) .
C11A C12A C13A C16A 176.1(3) .
C12A C13A C14A C9A 0.1(5) .
C16A C13A C14A C9A -176.0(3) .
C10A C9A C14A C13A -0.2(4) .
B1A C9A C14A C13A 178.3(2) .
C12A C11A C15A F9A" -60.1(12) .
C10A C11A C15A F9A" 119.6(12) .
C12A C11A C15A F8A 111.3(6) .
C10A C11A C15A F8A -69.0(6) .
C12A C11A C15A F8A' 138.8(6) .
C10A C11A C15A F8A' -41.5(7) .
C12A C11A C15A F9A -18.1(7) .
C10A C11A C15A F9A 161.6(6) .
C12A C11A C15A F7A' -102.3(7) .
C10A C11A C15A F7A' 77.3(7) .
C12A C11A C15A F9A' 16.5(9) .
C10A C11A C15A F9A' -163.8(8) .
C12A C11A C15A F7A" 167.1(10) .
C10A C11A C15A F7A" -13.3(11) .
C12A C11A C15A F7A -133.6(5) .
C10A C11A C15A F7A 46.0(6) .
C12A C11A C15A F8A" 57.8(9) .
C10A C11A C15A F8A" -122.5(8) .
C14A C13A C16A F12A -42.7(4) .
C12A C13A C16A F12A 141.1(3) .
C14A C13A C16A F11A 76.8(4) .
C12A C13A C16A F11A -99.4(3) .
C14A C13A C16A F10A -164.8(3) .
C12A C13A C16A F10A 19.0(4) .
C1B B1B C1B C2B 132.7(3) 2_655
C9B B1B C1B C2B 12.3(4) .
C9B B1B C1B C2B -106.2(3) 2_655
C1B B1B C1B C6B -46.8(2) 2_655
C9B B1B C1B C6B -167.2(3) .
C9B B1B C1B C6B 74.3(3) 2_655
C6B C1B C2B C3B -0.8(4) .
B1B C1B C2B C3B 179.7(3) .
C1B C2B C3B C4B 0.7(4) .
C1B C2B C3B C7B 177.5(3) .
C2B C3B C4B C5B -0.2(4) .
C7B C3B C4B C5B -177.0(3) .
C3B C4B C5B C6B -0.1(4) .
C3B C4B C5B C8B 175.9(3) .
C4B C5B C6B C1B -0.1(5) .
C8B C5B C6B C1B -176.2(3) .
C2B C1B C6B C5B 0.5(4) .
B1B C1B C6B C5B -179.9(3) .
C4B C3B C7B F2B -36.2(4) .
C2B C3B C7B F2B 147.0(3) .
C4B C3B C7B F3B 85.0(4) .
C2B C3B C7B F3B -91.9(4) .
C4B C3B C7B F1B -156.6(3) .
C2B C3B C7B F1B 26.6(4) .
C4B C5B C8B F6B -94.8(4) .
C6B C5B C8B F6B 81.3(4) .
C4B C5B C8B F4B 144.6(3) .
C6B C5B C8B F4B -39.3(4) .
C4B C5B C8B F5B 24.8(4) .
C6B C5B C8B F5B -159.1(3) .
C1B B1B C9B C10B -7.7(4) 2_655
C1B B1B C9B C10B 110.4(3) .
C9B B1B C9B C10B -129.0(3) 2_655
C1B B1B C9B C14B 170.1(3) 2_655
C1B B1B C9B C14B -71.8(3) .
C9B B1B C9B C14B 48.8(2) 2_655
C14B C9B C10B C11B 0.5(4) .
B1B C9B C10B C11B 178.3(3) .
C9B C10B C11B C12B 0.7(5) .
C9B C10B C11B C15B -177.7(3) .
C10B C11B C12B C13B -0.8(5) .
C15B C11B C12B C13B 177.5(3) .
C11B C12B C13B C14B -0.2(5) .
C11B C12B C13B C16B -179.7(3) .
C12B C13B C14B C9B 1.5(5) .
C16B C13B C14B C9B -179.1(3) .
C10B C9B C14B C13B -1.6(4) .
B1B C9B C14B C13B -179.5(3) .
C12B C11B C15B F8B 20.4(5) .
C10B C11B C15B F8B -161.2(4) .
C12B C11B C15B F9B 142.6(4) .
C10B C11B C15B F9B -39.0(5) .
C12B C11B C15B F7B -98.9(4) .
C10B C11B C15B F7B 79.5(4) .
C12B C13B C16B F10B 57.9(5) .
C14B C13B C16B F10B -121.5(4) .
C12B C13B C16B F12B -179.5(3) .
C14B C13B C16B F12B 1.1(5) .
C12B C13B C16B F11B -62.9(4) .
C14B C13B C16B F11B 117.7(4) .
