#------------------------------------------------------------------------------
#$Date: 2020-01-18 07:18:58 +0200 (Sat, 18 Jan 2020) $
#$Revision: 247003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/32/2243256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243256
loop_
_publ_author_name
'Jenne, Carsten'
'Nierstenhöfer, Marc C.'
_publ_section_title
;
 [Se(CH₂C(O)CH₃)₃][B₁₂F₁₁NH₃]: The first selenium cation with
 three β-ketone substituents
;
_journal_coeditor_code           PK2622
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              221
_journal_page_last               224
_journal_paper_doi               10.1107/S2056989020000481
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C9 H15 O3 Se +, B12 F11 H3 N -'
_chemical_formula_moiety         'C9 H15 O3 Se, B12 F11 H3 N'
_chemical_formula_sum            'C9 H18 B12 F11 N O3 Se'
_chemical_formula_weight         605.92
_chemical_name_systematic
;
Tris(2-oxopropyl)selanium 1-ammonioundecafluorododecaborate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6157(3)
_cell_length_b                   16.9629(4)
_cell_length_c                   22.2759(6)
_cell_measurement_reflns_used    5874
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      29.2370
_cell_measurement_theta_min      3.0090
_cell_volume                     4767.0(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17080
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.503
_diffrn_reflns_theta_min         2.719
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+2.0302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                4622
_reflns_number_total             5719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2622sup1.cif
_cod_data_source_block           I
_cod_database_code               2243256
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Se Se1 0.48873(2) 0.60776(2) 0.89752(2) 0.02430(7) Uani d 1
F F11 0.42902(10) 0.72825(7) 0.75079(5) 0.0307(3) Uani d 1
F F5 0.67805(10) 0.73550(8) 0.71785(6) 0.0336(3) Uani d 1
F F6 0.51832(10) 0.87887(7) 0.68324(6) 0.0313(3) Uani d 1
F F2 0.46146(10) 0.86422(9) 0.54175(6) 0.0383(3) Uani d 1
F F3 0.58351(11) 0.71123(9) 0.48901(6) 0.0407(3) Uani d 1
F F4 0.71576(10) 0.63101(7) 0.59821(6) 0.0373(3) Uani d 1
F F10 0.54740(11) 0.57225(7) 0.69968(7) 0.0402(3) Uani d 1
F F12 0.31082(10) 0.61473(8) 0.65310(7) 0.0424(3) Uani d 1
F F7 0.29441(9) 0.80596(8) 0.64224(6) 0.0414(3) Uani d 1
O O1 0.40468(11) 0.75890(9) 0.88266(7) 0.0324(3) Uani d 1
O O3 0.34256(12) 0.48099(9) 0.88486(8) 0.0347(4) Uani d 1
F F8 0.33176(11) 0.70261(11) 0.52287(7) 0.0569(4) Uani d 1
F F9 0.48962(12) 0.55469(9) 0.55813(8) 0.0560(5) Uani d 1
O O2 0.65887(13) 0.58953(10) 0.97614(7) 0.0402(4) Uani d 1
N N1 0.70624(12) 0.82307(9) 0.58287(7) 0.0203(3) Uani d 1
H H 0.712266 0.822528 0.542164 0.024 Uiso calc 1
H HA 0.766087 0.802626 0.599535 0.024 Uiso calc 1
H HB 0.697272 0.873550 0.595723 0.024 Uiso calc 1
C C2 0.49612(15) 0.76780(13) 0.86736(10) 0.0261(4) Uani d 1
C C1 0.56931(15) 0.69751(11) 0.86722(10) 0.0255(4) Uani d 1
H H1A 0.631476 0.707672 0.893214 0.031 Uiso calc 1
H H1B 0.594761 0.686763 0.825987 0.031 Uiso calc 1
C C5 0.67037(16) 0.53359(13) 0.94298(10) 0.0303(5) Uani d 1
C C8 0.34198(16) 0.51183(12) 0.83614(11) 0.0301(5) Uani d 1
C C4 0.59842(17) 0.52743(12) 0.88906(10) 0.0298(5) Uani d 1
H H4A 0.565919 0.474365 0.887190 0.036 Uiso calc 1
H H4B 0.639274 0.536213 0.851705 0.036 Uiso calc 1
C C7 0.40988(17) 0.58340(13) 0.82470(9) 0.0289(4) Uani d 1
H H7A 0.364670 0.628733 0.813401 0.035 Uiso calc 1
H H7B 0.459606 0.572818 0.791277 0.035 Uiso calc 1
C C3 0.54099(18) 0.84483(13) 0.84772(12) 0.0370(5) Uani d 1
H H3A 0.483168 0.880480 0.836498 0.056 Uiso calc 1
H H3B 0.587517 0.836547 0.813056 0.056 Uiso calc 1
H H3C 0.581813 0.868127 0.880676 0.056 Uiso calc 1
B B1 0.61004(16) 0.77319(13) 0.60178(10) 0.0197(4) Uani d 1
B B5 0.60007(17) 0.72730(13) 0.67335(10) 0.0218(4) Uani d 1
B B7 0.38811(18) 0.76623(15) 0.63220(11) 0.0273(5) Uani d 1
C C6 0.75232(19) 0.47173(14) 0.95177(14) 0.0460(6) Uani d 1
H H6A 0.789968 0.462767 0.913900 0.069 Uiso calc 1
H H6B 0.718250 0.422654 0.964678 0.069 Uiso calc 1
H H6C 0.802785 0.488972 0.982531 0.069 Uiso calc 1
C C9 0.2774(2) 0.48398(15) 0.78432(13) 0.0484(7) Uani d 1
H H9A 0.247527 0.432053 0.793526 0.073 Uiso calc 1
H H9B 0.322503 0.480121 0.748599 0.073 Uiso calc 1
H H9C 0.219847 0.521441 0.776727 0.073 Uiso calc 1
B B11 0.46184(17) 0.72269(13) 0.69204(10) 0.0229(4) Uani d 1
B B4 0.62094(18) 0.66877(13) 0.60733(11) 0.0248(5) Uani d 1
B B3 0.54671(19) 0.71304(15) 0.54721(11) 0.0287(5) Uani d 1
B B6 0.51274(16) 0.80691(13) 0.65415(10) 0.0210(4) Uani d 1
B B8 0.40916(19) 0.70841(18) 0.56625(11) 0.0346(6) Uani d 1
B B12 0.39774(18) 0.66108(15) 0.63797(11) 0.0297(5) Uani d 1
B B10 0.52843(18) 0.63720(14) 0.66360(12) 0.0266(5) Uani d 1
B B2 0.48040(17) 0.79836(16) 0.57652(10) 0.0265(5) Uani d 1
B B9 0.4957(2) 0.62763(17) 0.58525(13) 0.0345(6) Uani d 1
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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_publ_flag
C4 Se1 C1 98.17(9) y
C7 Se1 C1 98.26(9) y
C7 Se1 C4 97.67(9) y
H N1 HA 109.5 ?
H N1 HB 109.5 ?
HA N1 HB 109.5 ?
B1 N1 H 109.5 ?
B1 N1 HA 109.5 ?
B1 N1 HB 109.5 ?
O1 C2 C1 118.99(19) ?
O1 C2 C3 123.6(2) ?
C3 C2 C1 117.40(17) ?
Se1 C1 H1A 110.3 ?
Se1 C1 H1B 110.3 ?
C2 C1 Se1 107.29(13) ?
C2 C1 H1A 110.3 ?
C2 C1 H1B 110.3 ?
H1A C1 H1B 108.5 ?
O2 C5 C4 117.9(2) ?
O2 C5 C6 123.8(2) ?
C6 C5 C4 118.3(2) ?
O3 C8 C7 119.9(2) ?
O3 C8 C9 124.3(2) ?
C9 C8 C7 115.8(2) ?
Se1 C4 H4A 110.2 ?
Se1 C4 H4B 110.2 ?
C5 C4 Se1 107.53(14) ?
C5 C4 H4A 110.2 ?
C5 C4 H4B 110.2 ?
H4A C4 H4B 108.5 ?
Se1 C7 H7A 110.0 ?
Se1 C7 H7B 110.0 ?
C8 C7 Se1 108.69(15) ?
C8 C7 H7A 110.0 ?
C8 C7 H7B 110.0 ?
H7A C7 H7B 108.3 ?
C2 C3 H3A 109.5 ?
C2 C3 H3B 109.5 ?
C2 C3 H3C 109.5 ?
H3A C3 H3B 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
N1 B1 B5 122.82(16) ?
N1 B1 B4 120.34(16) ?
N1 B1 B3 118.90(16) ?
N1 B1 B6 123.00(16) ?
N1 B1 B2 120.40(16) ?
B5 B1 B4 60.53(13) ?
B5 B1 B6 60.43(12) ?
B5 B1 B2 108.85(15) ?
B4 B1 B6 109.03(15) ?
B4 B1 B2 109.34(16) ?
B3 B1 B5 109.28(16) ?
B3 B1 B4 60.73(14) ?
B3 B1 B6 108.75(15) ?
B3 B1 B2 60.58(14) ?
B2 B1 B6 59.93(12) ?
F5 B5 B1 122.70(17) ?
F5 B5 B11 121.44(17) ?
F5 B5 B4 122.07(17) ?
F5 B5 B6 121.61(17) ?
F5 B5 B10 121.63(17) ?
B1 B5 B11 107.20(15) ?
B1 B5 B4 59.80(12) ?
B1 B5 B6 60.03(12) ?
B1 B5 B10 107.51(16) ?
B4 B5 B11 107.98(15) ?
B4 B5 B6 108.13(15) ?
B6 B5 B11 59.44(12) ?
B10 B5 B11 60.00(12) ?
B10 B5 B4 60.11(13) ?
B10 B5 B6 107.69(15) ?
F7 B7 B11 121.85(18) ?
F7 B7 B6 121.44(19) ?
F7 B7 B8 121.95(18) ?
F7 B7 B12 122.20(18) ?
F7 B7 B2 121.48(18) ?
B11 B7 B8 108.03(17) ?
B11 B7 B12 59.96(13) ?
B11 B7 B2 107.76(15) ?
B6 B7 B11 59.77(12) ?
B6 B7 B8 107.85(16) ?
B6 B7 B12 107.77(16) ?
B6 B7 B2 59.88(13) ?
B8 B7 B12 60.17(15) ?
B8 B7 B2 59.97(14) ?
B2 B7 B12 108.01(17) ?
C5 C6 H6A 109.5 ?
C5 C6 H6B 109.5 ?
C5 C6 H6C 109.5 ?
H6A C6 H6B 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
C8 C9 H9A 109.5 ?
C8 C9 H9B 109.5 ?
C8 C9 H9C 109.5 ?
H9A C9 H9B 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
F11 B11 B5 120.67(17) ?
F11 B11 B7 121.67(17) ?
F11 B11 B6 120.32(18) ?
F11 B11 B12 123.00(17) ?
F11 B11 B10 122.20(17) ?
B7 B11 B5 108.36(15) ?
B7 B11 B12 60.22(14) ?
B7 B11 B10 108.37(17) ?
B6 B11 B5 60.28(12) ?
B6 B11 B7 60.11(12) ?
B6 B11 B12 108.24(16) ?
B6 B11 B10 108.23(15) ?
B12 B11 B5 107.98(16) ?
B12 B11 B10 60.05(14) ?
B10 B11 B5 59.84(13) ?
F4 B4 B1 121.42(17) ?
F4 B4 B5 120.51(18) ?
F4 B4 B3 122.59(18) ?
F4 B4 B10 122.08(18) ?
F4 B4 B9 123.03(18) ?
B1 B4 B5 59.67(12) ?
B1 B4 B3 59.52(13) ?
B1 B4 B10 107.16(15) ?
B1 B4 B9 107.43(17) ?
B5 B4 B3 107.63(16) ?
B5 B4 B10 59.81(13) ?
B5 B4 B9 108.09(16) ?
B10 B4 B3 107.82(16) ?
B10 B4 B9 60.21(14) ?
B9 B4 B3 60.01(15) ?
F3 B3 B1 120.35(18) ?
F3 B3 B4 121.07(19) ?
F3 B3 B8 123.31(19) ?
F3 B3 B2 121.2(2) ?
F3 B3 B9 123.1(2) ?
B1 B3 B4 59.75(13) ?
B1 B3 B8 107.42(16) ?
B1 B3 B2 59.84(12) ?
B1 B3 B9 107.53(17) ?
B8 B3 B4 108.09(17) ?
B8 B3 B2 59.79(14) ?
B8 B3 B9 60.37(15) ?
B2 B3 B4 107.98(16) ?
B2 B3 B9 108.17(17) ?
B9 B3 B4 59.91(14) ?
F6 B6 B1 123.57(16) ?
F6 B6 B5 121.40(17) ?
F6 B6 B7 120.93(16) ?
F6 B6 B11 120.30(17) ?
F6 B6 B2 122.52(17) ?
B1 B6 B5 59.55(12) ?
B7 B6 B1 107.61(16) ?
B7 B6 B5 108.37(16) ?
B11 B6 B1 107.49(15) ?
B11 B6 B5 60.29(12) ?
B11 B6 B7 60.11(13) ?
B11 B6 B2 108.19(16) ?
B2 B6 B1 59.87(12) ?
B2 B6 B5 108.09(16) ?
B2 B6 B7 60.09(13) ?
F8 B8 B7 120.7(2) ?
F8 B8 B3 121.66(19) ?
F8 B8 B12 122.41(19) ?
F8 B8 B2 120.5(2) ?
F8 B8 B9 122.7(2) ?
B7 B8 B3 108.37(16) ?
B7 B8 B12 60.08(14) ?
B7 B8 B9 108.32(18) ?
B3 B8 B12 107.98(17) ?
B3 B8 B9 60.07(14) ?
B12 B8 B9 59.96(15) ?
B2 B8 B7 60.01(14) ?
B2 B8 B3 60.29(14) ?
B2 B8 B12 107.98(17) ?
B2 B8 B9 108.32(16) ?
F12 B12 B7 121.77(19) ?
F12 B12 B11 121.59(18) ?
F12 B12 B8 122.15(18) ?
F12 B12 B10 121.38(19) ?
F12 B12 B9 121.48(19) ?
B7 B12 B8 59.75(15) ?
B7 B12 B9 108.29(17) ?
B11 B12 B7 59.82(13) ?
B11 B12 B8 107.58(17) ?
B11 B12 B10 60.08(13) ?
B11 B12 B9 108.28(16) ?
B8 B12 B9 60.26(16) ?
B10 B12 B7 108.08(16) ?
B10 B12 B8 108.13(16) ?
B10 B12 B9 60.24(15) ?
F10 B10 B5 121.47(19) ?
F10 B10 B11 121.32(19) ?
F10 B10 B4 122.04(18) ?
F10 B10 B12 121.60(18) ?
F10 B10 B9 122.0(2) ?
B5 B10 B11 60.16(13) ?
B5 B10 B4 60.08(13) ?
B5 B10 B12 108.09(16) ?
B5 B10 B9 108.08(17) ?
B11 B10 B4 108.08(16) ?
B11 B10 B9 107.95(17) ?
B4 B10 B9 59.92(14) ?
B12 B10 B11 59.87(13) ?
B12 B10 B4 107.97(17) ?
B12 B10 B9 60.04(14) ?
F2 B2 B1 122.02(17) ?
F2 B2 B7 121.58(17) ?
F2 B2 B3 121.96(18) ?
F2 B2 B6 121.21(19) ?
F2 B2 B8 122.18(18) ?
B1 B2 B7 107.82(16) ?
B1 B2 B3 59.58(13) ?
B1 B2 B6 60.20(12) ?
B1 B2 B8 107.33(17) ?
B7 B2 B3 108.08(17) ?
B6 B2 B7 60.03(13) ?
B6 B2 B3 108.17(16) ?
B6 B2 B8 108.01(16) ?
B8 B2 B7 60.02(14) ?
B8 B2 B3 59.93(14) ?
F9 B9 B4 121.2(2) ?
F9 B9 B3 122.5(2) ?
F9 B9 B8 123.0(2) ?
F9 B9 B12 122.07(19) ?
F9 B9 B10 121.2(2) ?
B4 B9 B3 60.07(14) ?
B4 B9 B8 107.58(18) ?
B4 B9 B12 107.67(18) ?
B4 B9 B10 59.86(14) ?
B3 B9 B8 59.56(15) ?
B3 B9 B10 107.60(17) ?
B12 B9 B3 107.44(19) ?
B12 B9 B8 59.78(15) ?
B12 B9 B10 59.72(14) ?
B10 B9 B8 107.33(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Se1 C1 1.9511(19) y
Se1 C4 1.951(2) y
Se1 C7 1.947(2) y
F11 B11 1.376(3) ?
F5 B5 1.404(2) ?
F6 B6 1.384(3) ?
F2 B2 1.380(3) ?
F3 B3 1.378(3) ?
F4 B4 1.372(3) ?
F10 B10 1.384(3) ?
F12 B12 1.391(3) ?
F7 B7 1.379(3) ?
O1 C2 1.212(2) y
O3 C8 1.205(3) y
F8 B8 1.377(3) ?
F9 B9 1.379(3) ?
O2 C5 1.211(3) y
N1 H 0.9100 ?
N1 HA 0.9100 ?
N1 HB 0.9100 ?
N1 B1 1.538(3) ?
C2 C1 1.508(3) y
C2 C3 1.490(3) ?
C1 H1A 0.9900 ?
C1 H1B 0.9900 ?
C5 C4 1.509(3) y
C5 C6 1.486(3) ?
C8 C7 1.507(3) y
C8 C9 1.489(3) ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C7 H7A 0.9900 ?
C7 H7B 0.9900 ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C3 H3C 0.9800 ?
B1 B5 1.779(3) ?
B1 B4 1.781(3) ?
B1 B3 1.777(3) ?
B1 B6 1.787(3) ?
B1 B2 1.781(3) ?
B5 B11 1.795(3) ?
B5 B4 1.794(3) ?
B5 B6 1.794(3) ?
B5 B10 1.789(3) ?
B7 B11 1.785(3) ?
B7 B6 1.785(3) ?
B7 B8 1.786(4) ?
B7 B12 1.792(4) ?
B7 B2 1.786(3) ?
C6 H6A 0.9800 ?
C6 H6B 0.9800 ?
C6 H6C 0.9800 ?
C9 H9A 0.9800 ?
C9 H9B 0.9800 ?
C9 H9C 0.9800 ?
B11 B6 1.779(3) ?
B11 B12 1.788(3) ?
B11 B10 1.792(3) ?
B4 B3 1.798(4) ?
B4 B10 1.794(3) ?
B4 B9 1.795(3) ?
B3 B8 1.788(3) ?
B3 B2 1.795(4) ?
B3 B9 1.797(4) ?
B6 B2 1.783(3) ?
B8 B12 1.794(4) ?
B8 B2 1.786(4) ?
B8 B9 1.803(4) ?
B12 B10 1.791(3) ?
B12 B9 1.797(4) ?
B10 B9 1.801(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H F8 4_566 0.91 2.13 2.871(2) 137.5 no
N1 H O2 7_575 0.91 2.20 2.865(2) 129.3 yes
N1 HA O1 6_657 0.91 1.94 2.836(2) 167.6 yes
N1 HB O3 3_656 0.91 1.94 2.841(2) 170.7 yes
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
F11 B11 B6 F6 -0.9(3)
F11 B11 B6 B1 147.93(18)
F11 B11 B6 B5 110.3(2)
F11 B11 B6 B7 -111.4(2)
F11 B11 B6 B2 -148.84(18)
F11 B11 B12 F12 -0.5(3)
F11 B11 B12 B7 110.5(2)
F11 B11 B12 B8 147.75(19)
F11 B11 B12 B10 -111.0(2)
F11 B11 B12 B9 -148.6(2)
F11 B11 B10 F10 1.5(3)
F11 B11 B10 B5 -109.3(2)
F11 B11 B10 B4 -146.95(19)
F11 B11 B10 B12 112.3(2)
F11 B11 B10 B9 149.69(19)
F5 B5 B11 F11 0.9(3)
F5 B5 B11 B7 148.07(19)
F5 B5 B11 B6 110.6(2)
F5 B5 B11 B12 -148.19(18)
F5 B5 B11 B10 -110.9(2)
F5 B5 B4 F4 -1.0(3)
F5 B5 B4 B1 -111.9(2)
F5 B5 B4 B3 -148.52(18)
F5 B5 B4 B10 110.7(2)
F5 B5 B4 B9 148.08(19)
F5 B5 B6 F6 -1.0(3)
F5 B5 B6 B1 112.2(2)
F5 B5 B6 B7 -147.79(18)
F5 B5 B6 B11 -110.4(2)
F5 B5 B6 B2 148.59(18)
F5 B5 B10 F10 0.0(3)
F5 B5 B10 B11 110.6(2)
F5 B5 B10 B4 -111.4(2)
F5 B5 B10 B12 147.83(18)
F5 B5 B10 B9 -148.66(19)
F6 B6 B2 F2 1.3(3)
F6 B6 B2 B1 112.8(2)
F6 B6 B2 B7 -109.7(2)
F6 B6 B2 B3 149.52(18)
F6 B6 B2 B8 -147.10(18)
F3 B3 B8 F8 0.1(4)
F3 B3 B8 B7 -146.8(2)
F3 B3 B8 B12 149.6(2)
F3 B3 B8 B2 -109.5(2)
F3 B3 B8 B9 112.2(3)
F3 B3 B2 F2 1.6(3)
F3 B3 B2 B1 -109.4(2)
F3 B3 B2 B7 150.18(19)
F3 B3 B2 B6 -146.30(19)
F3 B3 B2 B8 113.0(2)
F3 B3 B9 F9 -0.5(4)
F3 B3 B9 B4 109.5(2)
F3 B3 B9 B8 -112.5(2)
F3 B3 B9 B12 -149.7(2)
F3 B3 B9 B10 147.3(2)
F4 B4 B3 F3 -0.6(3)
F4 B4 B3 B1 -110.0(2)
F4 B4 B3 B8 149.99(19)
F4 B4 B3 B2 -146.79(18)
F4 B4 B3 B9 112.2(2)
F4 B4 B10 F10 -1.3(3)
F4 B4 B10 B5 109.2(2)
F4 B4 B10 B11 146.82(19)
F4 B4 B10 B12 -149.87(19)
F4 B4 B10 B9 -112.5(2)
F4 B4 B9 F9 0.5(4)
F4 B4 B9 B3 -111.5(2)
F4 B4 B9 B8 -148.8(2)
F4 B4 B9 B12 148.1(2)
F4 B4 B9 B10 111.0(2)
F10 B10 B9 F9 -0.8(3)
F10 B10 B9 B4 -111.2(2)
F10 B10 B9 B3 -149.03(19)
F10 B10 B9 B8 148.21(19)
F10 B10 B9 B12 110.7(2)
F12 B12 B10 F10 -0.5(3)
F12 B12 B10 B5 -148.3(2)
F12 B12 B10 B11 -110.9(2)
F12 B12 B10 B4 148.19(19)
F12 B12 B10 B9 110.9(2)
F12 B12 B9 F9 -0.7(4)
F12 B12 B9 B4 -147.9(2)
F12 B12 B9 B3 148.7(2)
F12 B12 B9 B8 111.6(2)
F12 B12 B9 B10 -110.7(2)
F7 B7 B11 F11 -1.2(3)
F7 B7 B11 B5 -147.9(2)
F7 B7 B11 B6 -110.4(2)
F7 B7 B11 B12 111.4(2)
F7 B7 B11 B10 148.7(2)
F7 B7 B6 F6 1.6(3)
F7 B7 B6 B1 -148.48(19)
F7 B7 B6 B5 148.58(19)
F7 B7 B6 B11 111.1(2)
F7 B7 B6 B2 -110.7(2)
F7 B7 B8 F8 0.7(3)
F7 B7 B8 B3 147.9(2)
F7 B7 B8 B12 -111.5(2)
F7 B7 B8 B2 110.5(2)
F7 B7 B8 B9 -148.5(2)
F7 B7 B12 F12 -0.2(3)
F7 B7 B12 B11 -110.9(2)
F7 B7 B12 B8 111.1(2)
F7 B7 B12 B10 -148.0(2)
F7 B7 B12 B9 148.2(2)
F7 B7 B2 F2 0.3(3)
F7 B7 B2 B1 148.6(2)
F7 B7 B2 B3 -148.4(2)
F7 B7 B2 B6 110.6(2)
F7 B7 B2 B8 -111.3(2)
O1 C2 C1 Se1 -2.6(2)
O3 C8 C7 Se1 1.0(2)
F8 B8 B12 F12 1.3(4)
F8 B8 B12 B7 -109.4(3)
F8 B8 B12 B11 -146.8(2)
F8 B8 B12 B10 149.8(2)
F8 B8 B12 B9 111.8(3)
F8 B8 B2 F2 -0.4(3)
F8 B8 B2 B1 -148.9(2)
F8 B8 B2 B7 110.1(2)
F8 B8 B2 B3 -111.4(2)
F8 B8 B2 B6 147.6(2)
F8 B8 B9 F9 -0.6(4)
F8 B8 B9 B4 148.0(2)
F8 B8 B9 B3 110.5(2)
F8 B8 B9 B12 -111.4(2)
F8 B8 B9 B10 -148.9(2)
O2 C5 C4 Se1 -9.3(2)
N1 B1 B5 F5 1.9(3)
N1 B1 B5 B11 149.81(17)
N1 B1 B5 B4 -109.0(2)
N1 B1 B5 B6 112.3(2)
N1 B1 B5 B10 -147.01(17)
N1 B1 B4 F4 3.6(3)
N1 B1 B4 B5 113.0(2)
N1 B1 B4 B3 -108.3(2)
N1 B1 B4 B10 150.76(17)
N1 B1 B4 B9 -145.85(18)
N1 B1 B3 F3 0.1(3)
N1 B1 B3 B4 110.61(19)
N1 B1 B3 B8 -148.22(18)
N1 B1 B3 B2 -110.62(19)
N1 B1 B3 B9 148.16(17)
N1 B1 B6 F6 -2.4(3)
N1 B1 B6 B5 -112.0(2)
N1 B1 B6 B7 146.64(17)
N1 B1 B6 B11 -149.98(17)
N1 B1 B6 B2 108.7(2)
N1 B1 B2 F2 -2.7(3)
N1 B1 B2 B7 -150.88(18)
N1 B1 B2 B3 108.2(2)
N1 B1 B2 B6 -112.9(2)
N1 B1 B2 B8 145.84(18)
C3 C2 C1 Se1 178.11(17)
B1 B5 B11 F11 -147.51(18)
B1 B5 B11 B7 -0.4(2)
B1 B5 B11 B6 -37.80(15)
B1 B5 B11 B12 63.4(2)
B1 B5 B11 B10 100.66(17)
B1 B5 B4 F4 110.9(2)
B1 B5 B4 B3 -36.63(15)
B1 B5 B4 B10 -137.39(16)
B1 B5 B4 B9 -100.02(18)
B1 B5 B6 F6 -113.1(2)
B1 B5 B6 B7 100.05(17)
B1 B5 B6 B11 137.48(16)
B1 B5 B6 B2 36.42(14)
B1 B5 B10 F10 149.29(18)
B1 B5 B10 B11 -100.14(16)
B1 B5 B10 B4 37.85(15)
B1 B5 B10 B12 -62.9(2)
B1 B5 B10 B9 0.6(2)
B1 B4 B3 F3 109.4(2)
B1 B4 B3 B8 -100.03(18)
B1 B4 B3 B2 -36.81(15)
B1 B4 B3 B9 -137.81(17)
B1 B4 B10 F10 -148.2(2)
B1 B4 B10 B5 -37.70(15)
B1 B4 B10 B11 -0.1(2)
B1 B4 B10 B12 63.2(2)
B1 B4 B10 B9 100.63(19)
B1 B4 B9 F9 149.4(2)
B1 B4 B9 B3 37.35(16)
B1 B4 B9 B8 0.0(2)
B1 B4 B9 B12 -63.0(2)
B1 B4 B9 B10 -100.17(17)
B1 B3 B8 F8 147.2(2)
B1 B3 B8 B7 0.4(2)
B1 B3 B8 B12 -63.2(2)
B1 B3 B8 B2 37.62(16)
B1 B3 B8 B9 -100.65(19)
B1 B3 B2 F2 111.0(2)
B1 B3 B2 B7 -100.46(17)
B1 B3 B2 B6 -36.94(15)
B1 B3 B2 B8 -137.65(17)
B1 B3 B9 F9 -147.5(2)
B1 B3 B9 B4 -37.47(15)
B1 B3 B9 B8 100.46(18)
B1 B3 B9 B12 63.3(2)
B1 B3 B9 B10 0.3(2)
B1 B6 B2 F2 -111.6(2)
B1 B6 B2 B7 137.50(17)
B1 B6 B2 B3 36.67(15)
B1 B6 B2 B8 100.06(18)
B5 B1 B4 F4 -109.4(2)
B5 B1 B4 B3 138.72(16)
B5 B1 B4 B10 37.77(15)
B5 B1 B4 B9 101.15(17)
B5 B1 B3 F3 -148.0(2)
B5 B1 B3 B4 -37.48(15)
B5 B1 B3 B8 63.7(2)
B5 B1 B3 B2 101.28(16)
B5 B1 B3 B9 0.1(2)
B5 B1 B6 F6 109.6(2)
B5 B1 B6 B7 -101.36(17)
B5 B1 B6 B11 -37.98(15)
B5 B1 B6 B2 -139.27(17)
B5 B1 B2 F2 147.1(2)
B5 B1 B2 B7 -1.1(2)
B5 B1 B2 B3 -102.00(17)
B5 B1 B2 B6 36.85(15)
B5 B1 B2 B8 -64.4(2)
B5 B11 B6 F6 -111.2(2)
B5 B11 B6 B1 37.65(14)
B5 B11 B6 B7 138.29(16)
B5 B11 B6 B2 100.88(16)
B5 B11 B12 F12 147.8(2)
B5 B11 B12 B7 -101.30(17)
B5 B11 B12 B8 -64.0(2)
B5 B11 B12 B10 37.19(15)
B5 B11 B12 B9 -0.3(2)
B5 B11 B10 F10 110.8(2)
B5 B11 B10 B4 -37.61(15)
B5 B11 B10 B12 -138.32(17)
B5 B11 B10 B9 -100.97(17)
B5 B4 B3 F3 146.05(19)
B5 B4 B3 B1 36.69(14)
B5 B4 B3 B8 -63.3(2)
B5 B4 B3 B2 -0.1(2)
B5 B4 B3 B9 -101.12(17)
B5 B4 B10 F10 -110.5(2)
B5 B4 B10 B11 37.64(15)
B5 B4 B10 B12 100.95(18)
B5 B4 B10 B9 138.34(18)
B5 B4 B9 F9 -147.6(2)
B5 B4 B9 B3 100.33(18)
B5 B4 B9 B8 63.0(2)
B5 B4 B9 B12 0.0(2)
B5 B4 B9 B10 -37.19(16)
B5 B6 B2 F2 -147.83(17)
B5 B6 B2 B1 -36.28(15)
B5 B6 B2 B7 101.22(17)
B5 B6 B2 B3 0.4(2)
B5 B6 B2 B8 63.8(2)
B5 B10 B9 F9 147.71(19)
B5 B10 B9 B4 37.31(16)
B5 B10 B9 B3 -0.6(2)
B5 B10 B9 B8 -63.3(2)
B5 B10 B9 B12 -100.88(18)
B7 B11 B6 F6 110.5(2)
B7 B11 B6 B1 -100.64(17)
B7 B11 B6 B5 -138.29(16)
B7 B11 B6 B2 -37.41(15)
B7 B11 B12 F12 -110.9(2)
B7 B11 B12 B8 37.29(16)
B7 B11 B12 B10 138.49(17)
B7 B11 B12 B9 100.97(19)
B7 B11 B10 F10 -148.17(19)
B7 B11 B10 B5 101.01(16)
B7 B11 B10 B4 63.4(2)
B7 B11 B10 B12 -37.31(15)
B7 B11 B10 B9 0.0(2)
B7 B6 B2 F2 110.9(2)
B7 B6 B2 B1 -137.50(17)
B7 B6 B2 B3 -100.83(18)
B7 B6 B2 B8 -37.44(16)
B7 B8 B12 F12 110.7(2)
B7 B8 B12 B11 -37.32(15)
B7 B8 B12 B10 -100.78(18)
B7 B8 B12 B9 -138.73(17)
B7 B8 B2 F2 -110.6(2)
B7 B8 B2 B1 100.96(17)
B7 B8 B2 B3 138.44(17)
B7 B8 B2 B6 37.45(15)
B7 B8 B9 F9 147.8(2)
B7 B8 B9 B4 -63.6(2)
B7 B8 B9 B3 -101.09(18)
B7 B8 B9 B12 37.03(16)
B7 B8 B9 B10 -0.5(2)
B7 B12 B10 F10 147.5(2)
B7 B12 B10 B5 -0.3(2)
B7 B12 B10 B11 37.06(16)
B7 B12 B10 B4 -63.8(2)
B7 B12 B10 B9 -101.17(19)
B7 B12 B9 F9 -149.2(2)
B7 B12 B9 B4 63.6(2)
B7 B12 B9 B3 0.2(2)
B7 B12 B9 B8 -36.87(16)
B7 B12 B9 B10 100.81(18)
C6 C5 C4 Se1 171.83(17)
C9 C8 C7 Se1 -178.89(16)
B11 B5 B4 F4 -149.29(18)
B11 B5 B4 B1 99.84(16)
B11 B5 B4 B3 63.21(19)
B11 B5 B4 B10 -37.55(15)
B11 B5 B4 B9 -0.2(2)
B11 B5 B6 F6 109.4(2)
B11 B5 B6 B1 -137.48(16)
B11 B5 B6 B7 -37.43(15)
B11 B5 B6 B2 -101.06(17)
B11 B5 B10 F10 -110.6(2)
B11 B5 B10 B4 137.98(16)
B11 B5 B10 B12 37.23(15)
B11 B5 B10 B9 100.75(18)
B11 B7 B6 F6 -109.5(2)
B11 B7 B6 B1 100.45(16)
B11 B7 B6 B5 37.51(15)
B11 B7 B6 B2 138.26(17)
B11 B7 B8 F8 149.7(2)
B11 B7 B8 B3 -63.1(2)
B11 B7 B8 B12 37.49(15)
B11 B7 B8 B2 -100.51(17)
B11 B7 B8 B9 0.5(2)
B11 B7 B12 F12 110.7(2)
B11 B7 B12 B8 -138.04(16)
B11 B7 B12 B10 -37.18(16)
B11 B7 B12 B9 -100.94(18)
B11 B7 B2 F2 -147.5(2)
B11 B7 B2 B1 0.8(2)
B11 B7 B2 B3 63.8(2)
B11 B7 B2 B6 -37.16(15)
B11 B7 B2 B8 100.96(19)
B11 B6 B2 F2 148.37(17)
B11 B6 B2 B1 -100.08(16)
B11 B6 B2 B7 37.42(15)
B11 B6 B2 B3 -63.41(19)
B11 B6 B2 B8 0.0(2)
B11 B12 B10 F10 110.4(2)
B11 B12 B10 B5 -37.36(15)
B11 B12 B10 B4 -100.89(17)
B11 B12 B10 B9 -138.23(18)
B11 B12 B9 F9 147.5(2)
B11 B12 B9 B4 0.2(2)
B11 B12 B9 B3 -63.1(2)
B11 B12 B9 B8 -100.23(19)
B11 B12 B9 B10 37.45(16)
B11 B10 B9 F9 -148.7(2)
B11 B10 B9 B4 100.92(17)
B11 B10 B9 B3 63.0(2)
B11 B10 B9 B8 0.3(2)
B11 B10 B9 B12 -37.27(16)
B4 B1 B5 F5 110.9(2)
B4 B1 B5 B11 -101.17(17)
B4 B1 B5 B6 -138.70(16)
B4 B1 B5 B10 -37.99(15)
B4 B1 B3 F3 -110.5(2)
B4 B1 B3 B8 101.17(19)
B4 B1 B3 B2 138.77(16)
B4 B1 B3 B9 37.55(16)
B4 B1 B6 F6 147.01(18)
B4 B1 B6 B5 37.43(15)
B4 B1 B6 B7 -63.93(19)
B4 B1 B6 B11 -0.6(2)
B4 B1 B6 B2 -101.84(18)
B4 B1 B2 F2 -148.4(2)
B4 B1 B2 B7 63.4(2)
B4 B1 B2 B3 -37.54(15)
B4 B1 B2 B6 101.31(17)
B4 B1 B2 B8 0.1(2)
B4 B5 B11 F11 149.43(18)
B4 B5 B11 B7 -63.42(19)
B4 B5 B11 B6 -100.86(17)
B4 B5 B11 B12 0.3(2)
B4 B5 B11 B10 37.60(15)
B4 B5 B6 F6 -150.00(17)
B4 B5 B6 B1 -36.88(14)
B4 B5 B6 B7 63.16(19)
B4 B5 B6 B11 100.60(17)
B4 B5 B6 B2 -0.5(2)
B4 B5 B10 F10 111.4(2)
B4 B5 B10 B11 -137.98(16)
B4 B5 B10 B12 -100.75(18)
B4 B5 B10 B9 -37.24(16)
B4 B3 B8 F8 -149.7(2)
B4 B3 B8 B7 63.4(2)
B4 B3 B8 B12 -0.2(2)
B4 B3 B8 B2 100.69(18)
B4 B3 B8 B9 -37.58(17)
B4 B3 B2 F2 147.77(19)
B4 B3 B2 B1 36.77(15)
B4 B3 B2 B7 -63.7(2)
B4 B3 B2 B6 -0.2(2)
B4 B3 B2 B8 -100.88(18)
B4 B3 B9 F9 -110.0(3)
B4 B3 B9 B8 137.93(18)
B4 B3 B9 B12 100.73(19)
B4 B3 B9 B10 37.79(16)
B4 B10 B9 F9 110.4(2)
B4 B10 B9 B3 -37.88(16)
B4 B10 B9 B8 -100.64(18)
B4 B10 B9 B12 -138.19(18)
B3 B1 B5 F5 148.45(18)
B3 B1 B5 B11 -63.60(19)
B3 B1 B5 B4 37.57(15)
B3 B1 B5 B6 -101.14(17)
B3 B1 B5 B10 -0.4(2)
B3 B1 B4 F4 111.9(2)
B3 B1 B4 B5 -138.72(16)
B3 B1 B4 B10 -100.95(18)
B3 B1 B4 B9 -37.57(16)
B3 B1 B6 F6 -148.40(19)
B3 B1 B6 B5 102.02(17)
B3 B1 B6 B7 0.7(2)
B3 B1 B6 B11 64.03(19)
B3 B1 B6 B2 -37.25(16)
B3 B1 B2 F2 -110.9(2)
B3 B1 B2 B7 100.92(19)
B3 B1 B2 B6 138.85(17)
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_cod_database_fobs_code 2243256
