#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:09:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179742 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003805.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_7003805
loop_
_publ_author_name
'Dutton, Jason L.'
'Sutrisno, Andre'
'Schurko, Robert W.'
'Ragogna, Paul J.'
_publ_section_title
;
 Synthesis and characterization of cationic selenium--nitrogen
 heterocycles from tert-butyl-DAB (DAB =
 1,4-di-tert-butyl-1,3-diazabutadiene) and SeX4via the reductive
 elimination of X2 (X = Cl, Br): a distinct contrast with tellurium
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3470
_journal_page_last               3477
_journal_paper_doi               10.1039/b719779a
_journal_year                    2008
_chemical_formula_sum            'C30 H11 B F20 N2 Se'
_chemical_formula_weight         869.18
_chemical_name_systematic
;
?
;
_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                68.87(3)
_cell_angle_beta                 78.32(3)
_cell_angle_gamma                81.81(3)
_cell_formula_units_Z            4
_cell_length_a                   9.910(2)
_cell_length_b                   17.185(3)
_cell_length_c                   19.626(4)
_cell_measurement_reflns_used    28373
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     3044.2(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .959
_diffrn_measured_fraction_theta_max .959
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23198
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.6283
_exptl_absorpt_correction_T_min  0.5444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.37
_refine_diff_density_max         .396
_refine_diff_density_min         -1.043
_refine_diff_density_rms         .069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         14014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+2.9074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                10849
_reflns_number_total             14014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719779a.txt
_cod_data_source_block           07107
_cod_original_cell_volume        3044.4(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003805
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
Se1 Se 0.42920(3) 0.101661(15) 0.001959(14) 0.02683(7) Uani 1 1 d . . .
F74 F 0.10431(14) 0.34528(9) -0.09688(8) 0.0289(3) Uani 1 1 d . . .
F78 F -0.30741(15) 0.44734(9) -0.19771(8) 0.0295(3) Uani 1 1 d . . .
F72 F 0.29969(15) 0.34912(9) -0.23157(9) 0.0344(3) Uani 1 1 d . . .
F80 F 0.18091(17) 0.28944(9) -0.32014(8) 0.0356(4) Uani 1 1 d . . .
F76 F -0.25683(17) 0.48714(10) 0.01826(9) 0.0389(4) Uani 1 1 d . . .
F77 F -0.40551(15) 0.50621(9) -0.08874(9) 0.0339(3) Uani 1 1 d . . .
F66 F -0.25972(16) 0.26811(9) -0.16348(9) 0.0361(4) Uani 1 1 d . . .
F68 F -0.09289(16) 0.52933(9) -0.30243(9) 0.0373(4) Uani 1 1 d . . .
F75 F 0.00057(16) 0.40403(10) 0.01330(8) 0.0360(4) Uani 1 1 d . . .
F81 F 0.31836(19) 0.13988(10) -0.28948(9) 0.0442(4) Uani 1 1 d . . .
F84 F -0.05510(15) 0.21600(9) -0.07381(8) 0.0323(3) Uani 1 1 d . . .
F70 F 0.3444(2) 0.63025(11) -0.36098(11) 0.0544(5) Uani 1 1 d . . .
F82 F 0.2685(2) 0.02655(10) -0.15161(9) 0.0469(4) Uani 1 1 d . . .
N2 N 0.5070(2) 0.19309(12) 0.00306(11) 0.0256(4) Uani 1 1 d . . .
F83 F 0.07603(19) 0.06704(9) -0.04734(9) 0.0439(4) Uani 1 1 d . . .
F69 F 0.0665(2) 0.65558(9) -0.36385(10) 0.0486(5) Uani 1 1 d . . .
F62 F -0.0148(2) 0.42897(11) -0.39093(9) 0.0486(4) Uani 1 1 d . . .
F71 F 0.45543(17) 0.47523(11) -0.29479(11) 0.0488(4) Uani 1 1 d . . .
N1 N 0.5994(2) 0.05105(13) -0.00499(12) 0.0288(5) Uani 1 1 d . . .
F65 F -0.43996(19) 0.24058(13) -0.23402(13) 0.0622(6) Uani 1 1 d . . .
C67 C 0.0933(3) 0.43052(15) -0.26580(13) 0.0255(5) Uani 1 1 d . . .
C73 C -0.0958(2) 0.38949(14) -0.15260(13) 0.0229(5) Uani 1 1 d . . .
C2 C 0.6407(3) 0.17882(16) -0.00120(14) 0.0296(5) Uani 1 1 d . . .
H32A H 0.6990 0.2182 -0.0013 0.036 Uiso 1 1 calc R . .
C80 C 0.1543(3) 0.23713(15) -0.25035(14) 0.0272(5) Uani 1 1 d . . .
C78 C -0.2248(3) 0.43272(14) -0.14684(13) 0.0242(5) Uani 1 1 d . . .
C74 C -0.0257(2) 0.38269(14) -0.09629(14) 0.0246(5) Uani 1 1 d . . .
C84 C 0.0385(3) 0.20254(15) -0.13058(14) 0.0263(5) Uani 1 1 d . . .
F63 F -0.1991(3) 0.40347(17) -0.45975(12) 0.0792(7) Uani 1 1 d . . .
C82 C 0.2023(3) 0.10289(15) -0.16711(15) 0.0315(6) Uani 1 1 d . . .
B21 B -0.0178(3) 0.35849(17) -0.22315(15) 0.0248(6) Uani 1 1 d . . .
C83 C 0.1058(3) 0.12421(15) -0.11435(14) 0.0301(6) Uani 1 1 d . . .
C77 C -0.2795(3) 0.46463(15) -0.09038(14) 0.0258(5) Uani 1 1 d . . .
C76 C -0.2048(3) 0.45508(15) -0.03599(14) 0.0270(5) Uani 1 1 d . . .
C1 C 0.6912(3) 0.09872(15) -0.00568(15) 0.0301(6) Uani 1 1 d . . .
H31B H 0.7868 0.0809 -0.0090 0.036 Uiso 1 1 calc R . .
C62 C -0.1195(3) 0.38224(19) -0.34838(16) 0.0405(7) Uani 1 1 d . . .
C33 C 0.4217(3) 0.27261(15) 0.00709(15) 0.0296(5) Uani 1 1 d . . .
C72 C 0.2342(3) 0.42280(15) -0.26556(14) 0.0291(5) Uani 1 1 d . . .
C81 C 0.2270(3) 0.16015(16) -0.23629(14) 0.0299(6) Uani 1 1 d . . .
C79 C 0.0603(2) 0.26409(14) -0.19877(13) 0.0236(5) Uani 1 1 d . . .
C75 C -0.0763(3) 0.41299(15) -0.03851(13) 0.0263(5) Uani 1 1 d . . .
C68 C 0.0444(3) 0.51237(16) -0.30039(14) 0.0298(6) Uani 1 1 d . . .
C66 C -0.2394(3) 0.30308(17) -0.23798(16) 0.0340(6) Uani 1 1 d . . .
C70 C 0.2630(3) 0.56634(17) -0.33138(16) 0.0378(7) Uani 1 1 d . . .
C61 C -0.1280(3) 0.35089(16) -0.27266(15) 0.0305(6) Uani 1 1 d . . .
C71 C 0.3189(3) 0.48777(17) -0.29772(16) 0.0351(6) Uani 1 1 d . . .
C69 C 0.1242(3) 0.57840(16) -0.33250(15) 0.0358(6) Uani 1 1 d . . .
C36 C 0.2758(3) 0.24982(18) 0.04361(17) 0.0419(7) Uani 1 1 d . . .
H36A H 0.2773 0.2091 0.0936 0.063 Uiso 1 1 calc R . .
H36B H 0.2374 0.2254 0.0143 0.063 Uiso 1 1 calc R . .
H36C H 0.2183 0.3002 0.0466 0.063 Uiso 1 1 calc R . .
F64 F -0.4149(2) 0.30974(18) -0.38365(15) 0.0865(8) Uani 1 1 d . . .
C35 C 0.4245(3) 0.33022(17) -0.07250(16) 0.0380(7) Uani 1 1 d . . .
H35A H 0.3699 0.3828 -0.0736 0.057 Uiso 1 1 calc R . .
H35B H 0.3854 0.3033 -0.0996 0.057 Uiso 1 1 calc R . .
H35C H 0.5202 0.3419 -0.0958 0.057 Uiso 1 1 calc R . .
C65 C -0.3351(3) 0.2882(2) -0.2732(2) 0.0454(8) Uani 1 1 d . . .
C34 C 0.4866(4) 0.30931(19) 0.05183(19) 0.0481(8) Uani 1 1 d . . .
H34A H 0.4306 0.3596 0.0562 0.072 Uiso 1 1 calc R . .
H34B H 0.5803 0.3240 0.0267 0.072 Uiso 1 1 calc R . .
H34C H 0.4907 0.2679 0.1013 0.072 Uiso 1 1 calc R . .
C64 C -0.3226(4) 0.3219(2) -0.3478(2) 0.0569(10) Uani 1 1 d . . .
C63 C -0.2145(4) 0.3692(2) -0.38550(19) 0.0552(9) Uani 1 1 d . . .
Se22 Se 0.26282(3) 0.21121(2) 0.368306(17) 0.04426(9) Uani 1 1 d . . .
N22 N 0.2946(2) 0.29584(15) 0.39889(13) 0.0351(5) Uani 1 1 d . . .
C22 C 0.3293(3) 0.36049(18) 0.34079(16) 0.0380(6) Uani 1 1 d . . .
H22A H 0.3523 0.4112 0.3432 0.046 Uiso 1 1 calc R . .
N21 N 0.2978(3) 0.27619(17) 0.27618(14) 0.0427(6) Uani 1 1 d . . .
C23 C 0.2701(3) 0.2904(2) 0.47910(16) 0.0442(7) Uani 1 1 d . . .
C21 C 0.3293(3) 0.34750(19) 0.27369(17) 0.0417(7) Uani 1 1 d . . .
H21A H 0.3522 0.3906 0.2275 0.050 Uiso 1 1 calc R . .
C26 C 0.3109(4) 0.2002(2) 0.52229(18) 0.0590(10) Uani 1 1 d . . .
H26A H 0.2517 0.1634 0.5156 0.089 Uiso 1 1 calc R . .
H26B H 0.2999 0.1929 0.5750 0.089 Uiso 1 1 calc R . .
H26C H 0.4076 0.1862 0.5042 0.089 Uiso 1 1 calc R . .
C25 C 0.3575(4) 0.3507(2) 0.4891(2) 0.0547(9) Uani 1 1 d . . .
H25A H 0.3464 0.3433 0.5418 0.082 Uiso 1 1 calc R . .
H25B H 0.3272 0.4084 0.4614 0.082 Uiso 1 1 calc R . .
H25C H 0.4549 0.3390 0.4705 0.082 Uiso 1 1 calc R . .
C24 C 0.1161(4) 0.3132(3) 0.4992(2) 0.0664(11) Uani 1 1 d . . .
H24A H 0.0620 0.2762 0.4893 0.100 Uiso 1 1 calc R . .
H24B H 0.0932 0.3714 0.4695 0.100 Uiso 1 1 calc R . .
H24C H 0.0944 0.3067 0.5519 0.100 Uiso 1 1 calc R . .
F56 F 0.87147(16) 0.95173(9) 0.36268(8) 0.0310(3) Uani 1 1 d . . .
F48 F 0.67799(15) 1.13983(9) 0.16329(7) 0.0302(3) Uani 1 1 d . . .
F42 F 0.61630(15) 1.20074(9) 0.38108(8) 0.0323(3) Uani 1 1 d . . .
F50 F 0.58077(15) 1.25936(9) 0.23102(9) 0.0337(3) Uani 1 1 d . . .
F54 F 1.06117(15) 1.20925(9) 0.23756(9) 0.0339(3) Uani 1 1 d . . .
F60 F 0.97842(16) 1.15883(9) 0.13093(8) 0.0342(3) Uani 1 1 d . . .
F38 F 1.06374(15) 1.05984(9) 0.36503(8) 0.0318(3) Uani 1 1 d . . .
F44 F 0.61664(17) 1.02432(10) 0.42337(8) 0.0349(4) Uani 1 1 d . . .
F57 F 1.04311(18) 0.84121(9) 0.31251(9) 0.0402(4) Uani 1 1 d . . .
F39 F 1.09079(17) 1.07700(10) 0.48934(8) 0.0383(4) Uani 1 1 d . . .
F51 F 0.61029(17) 1.42024(9) 0.17206(9) 0.0411(4) Uani 1 1 d . . .
F52 F 0.86246(18) 1.47966(9) 0.14121(9) 0.0406(4) Uani 1 1 d . . .
F59 F 1.14862(17) 1.04855(11) 0.08382(9) 0.0425(4) Uani 1 1 d . . .
F53 F 1.08869(17) 1.37229(10) 0.17186(10) 0.0436(4) Uani 1 1 d . . .
F41 F 0.65092(19) 1.22056(11) 0.50486(9) 0.0447(4) Uani 1 1 d . . .
F45 F 0.39128(18) 0.96114(11) 0.42245(9) 0.0475(4) Uani 1 1 d . . .
F47 F 0.44914(17) 1.07509(11) 0.16450(9) 0.0419(4) Uani 1 1 d . . .
F40 F 0.8851(2) 1.15732(11) 0.56224(9) 0.0495(5) Uani 1 1 d . . .
F58 F 1.18869(18) 0.89004(11) 0.17276(10) 0.0448(4) Uani 1 1 d . . .
F46 F 0.30355(18) 0.98299(12) 0.29348(10) 0.0489(4) Uani 1 1 d . . .
C49 C 0.8198(3) 1.22438(14) 0.23709(13) 0.0233(5) Uani 1 1 d . . .
C55 C 0.9203(2) 1.06241(15) 0.25181(13) 0.0235(5) Uani 1 1 d . . .
C56 C 0.9413(3) 0.97907(15) 0.29341(13) 0.0255(5) Uani 1 1 d . . .
C43 C 0.6596(2) 1.08870(14) 0.29304(13) 0.0230(5) Uani 1 1 d . . .
C42 C 0.7366(3) 1.16840(15) 0.40587(13) 0.0262(5) Uani 1 1 d . . .
C60 C 0.9925(3) 1.08168(15) 0.18043(14) 0.0258(5) Uani 1 1 d . . .
C38 C 0.9547(3) 1.09873(14) 0.39738(13) 0.0261(5) Uani 1 1 d . . .
C37 C 0.8359(3) 1.12713(14) 0.36629(13) 0.0236(5) Uani 1 1 d . . .
C48 C 0.6083(2) 1.09679(15) 0.23005(13) 0.0244(5) Uani 1 1 d . . .
C44 C 0.5803(3) 1.04089(15) 0.35700(13) 0.0257(5) Uani 1 1 d . . .
B11 B 0.8086(3) 1.12480(16) 0.28682(15) 0.0229(5) Uani 1 1 d . . .
C58 C 1.1013(3) 0.94476(17) 0.19859(15) 0.0316(6) Uani 1 1 d . . .
C53 C 0.9630(3) 1.34293(16) 0.18767(14) 0.0305(6) Uani 1 1 d . . .
C59 C 1.0813(3) 1.02526(17) 0.15437(14) 0.0299(6) Uani 1 1 d . . .
C39 C 0.9722(3) 1.10798(16) 0.46217(14) 0.0300(6) Uani 1 1 d . . .
C50 C 0.7106(3) 1.28247(15) 0.21778(14) 0.0265(5) Uani 1 1 d . . .
C46 C 0.4167(3) 1.01720(17) 0.29388(16) 0.0329(6) Uani 1 1 d . . .
C51 C 0.7229(3) 1.36728(15) 0.18622(14) 0.0300(6) Uani 1 1 d . . .
C47 C 0.4912(3) 1.06363(16) 0.22887(14) 0.0291(5) Uani 1 1 d . . .
C54 C 0.9460(3) 1.25934(15) 0.22040(14) 0.0273(5) Uani 1 1 d . . .
C57 C 1.0289(3) 0.92086(15) 0.26894(15) 0.0296(5) Uani 1 1 d . . .
C41 C 0.7518(3) 1.17994(16) 0.46980(14) 0.0327(6) Uani 1 1 d . . .
C52 C 0.8496(3) 1.39768(15) 0.17081(14) 0.0310(6) Uani 1 1 d . . .
C45 C 0.4615(3) 1.00628(16) 0.35821(14) 0.0313(6) Uani 1 1 d . . .
C40 C 0.8700(3) 1.14833(16) 0.49938(14) 0.0334(6) 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -.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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Se1 N2 88.03(10) . . ?
C2 N2 C33 126.8(2) . . ?
C2 N2 Se1 110.51(17) . . ?
C33 N2 Se1 122.70(16) . . ?
C1 N1 Se1 111.20(17) . . ?
C72 C67 C68 112.5(2) . . ?
C72 C67 B21 127.9(2) . . ?
C68 C67 B21 119.2(2) . . ?
C74 C73 C78 112.5(2) . . ?
C74 C73 B21 120.5(2) . . ?
C78 C73 B21 126.5(2) . . ?
N2 C2 C1 113.8(2) . . ?
N2 C2 H32A 123.1 . . ?
C1 C2 H32A 123.1 . . ?
F80 C80 C81 115.0(2) . . ?
F80 C80 C79 119.1(2) . . ?
C81 C80 C79 125.9(2) . . ?
F78 C78 C73 121.2(2) . . ?
F78 C78 C77 114.6(2) . . ?
C73 C78 C77 124.3(2) . . ?
F74 C74 C73 118.8(2) . . ?
F74 C74 C75 115.8(2) . . ?
C73 C74 C75 125.3(2) . . ?
F84 C84 C83 115.3(2) . . ?
F84 C84 C79 121.1(2) . . ?
C83 C84 C79 123.6(2) . . ?
F82 C82 C81 120.2(2) . . ?
F82 C82 C83 121.1(2) . . ?
C81 C82 C83 118.8(2) . . ?
C79 B21 C67 111.6(2) . . ?
C79 B21 C61 102.22(19) . . ?
C67 B21 C61 116.0(2) . . ?
C79 B21 C73 114.6(2) . . ?
C67 B21 C73 100.65(19) . . ?
C61 B21 C73 112.3(2) . . ?
F83 C83 C84 120.1(2) . . ?
F83 C83 C82 119.1(2) . . ?
C84 C83 C82 120.8(2) . . ?
F77 C77 C76 119.0(2) . . ?
F77 C77 C78 120.8(2) . . ?
C76 C77 C78 120.2(2) . . ?
F76 C76 C77 120.3(2) . . ?
F76 C76 C75 121.3(2) . . ?
C77 C76 C75 118.4(2) . . ?
N1 C1 C2 116.5(2) . . ?
N1 C1 H31B 121.8 . . ?
C2 C1 H31B 121.8 . . ?
F62 C62 C61 120.1(3) . . ?
F62 C62 C63 116.2(3) . . ?
C61 C62 C63 123.6(3) . . ?
C35 C33 C36 110.8(2) . . ?
C35 C33 N2 105.6(2) . . ?
C36 C33 N2 107.8(2) . . ?
C35 C33 C34 112.3(2) . . ?
C36 C33 C34 111.3(3) . . ?
N2 C33 C34 108.8(2) . . ?
F72 C72 C71 114.0(2) . . ?
F72 C72 C67 121.4(2) . . ?
C71 C72 C67 124.6(2) . . ?
F81 C81 C82 119.8(2) . . ?
F81 C81 C80 121.9(2) . . ?
C82 C81 C80 118.3(2) . . ?
C84 C79 C80 112.5(2) . . ?
C84 C79 B21 126.7(2) . . ?
C80 C79 B21 120.7(2) . . ?
F75 C75 C76 119.8(2) . . ?
F75 C75 C74 120.9(2) . . ?
C76 C75 C74 119.3(2) . . ?
F68 C68 C69 116.5(2) . . ?
F68 C68 C67 118.7(2) . . ?
C69 C68 C67 124.8(3) . . ?
F66 C66 C65 115.9(3) . . ?
F66 C66 C61 118.7(2) . . ?
C65 C66 C61 125.4(3) . . ?
F70 C70 C71 119.5(3) . . ?
F70 C70 C69 121.5(3) . . ?
C71 C70 C69 119.0(3) . . ?
C62 C61 C66 112.5(3) . . ?
C62 C61 B21 127.8(3) . . ?
C66 C61 B21 119.5(2) . . ?
F71 C71 C70 119.6(2) . . ?
F71 C71 C72 121.1(2) . . ?
C70 C71 C72 119.3(3) . . ?
F69 C69 C68 120.2(3) . . ?
F69 C69 C70 120.0(3) . . ?
C68 C69 C70 119.8(2) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F65 C65 C64 120.0(3) . . ?
F65 C65 C66 120.6(3) . . ?
C64 C65 C66 119.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F64 C64 C65 121.0(4) . . ?
F64 C64 C63 120.8(4) . . ?
C65 C64 C63 118.2(3) . . ?
F63 C63 C64 119.6(3) . . ?
F63 C63 C62 119.5(4) . . ?
C64 C63 C62 120.8(3) . . ?
N21 Se22 N22 90.17(12) . . ?
C22 N22 C23 127.2(3) . . ?
C22 N22 Se22 108.8(2) . . ?
C23 N22 Se22 123.77(19) . . ?
N22 C22 C21 112.9(3) . . ?
N22 C22 H22A 123.5 . . ?
C21 C22 H22A 123.5 . . ?
C21 N21 Se22 109.2(2) . . ?
N22 C23 C26 105.4(3) . . ?
N22 C23 C25 110.3(3) . . ?
C26 C23 C25 111.5(3) . . ?
N22 C23 C24 106.8(3) . . ?
C26 C23 C24 111.8(3) . . ?
C25 C23 C24 110.9(3) . . ?
N21 C21 C22 118.9(3) . . ?
N21 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C50 C49 C54 113.6(2) . . ?
C50 C49 B11 126.0(2) . . ?
C54 C49 B11 119.7(2) . . ?
C56 C55 C60 112.4(2) . . ?
C56 C55 B11 120.0(2) . . ?
C60 C55 B11 127.4(2) . . ?
F56 C56 C55 118.0(2) . . ?
F56 C56 C57 117.1(2) . . ?
C55 C56 C57 124.9(2) . . ?
C44 C43 C48 112.3(2) . . ?
C44 C43 B11 126.5(2) . . ?
C48 C43 B11 120.8(2) . . ?
F42 C42 C41 115.5(2) . . ?
F42 C42 C37 119.5(2) . . ?
C41 C42 C37 124.9(2) . . ?
F60 C60 C59 115.3(2) . . ?
F60 C60 C55 120.6(2) . . ?
C59 C60 C55 124.2(2) . . ?
F38 C38 C37 121.2(2) . . ?
F38 C38 C39 115.4(2) . . ?
C37 C38 C39 123.4(2) . . ?
C38 C37 C42 113.1(2) . . ?
C38 C37 B11 127.2(2) . . ?
C42 C37 B11 119.5(2) . . ?
F48 C48 C47 115.7(2) . . ?
F48 C48 C43 118.7(2) . . ?
C47 C48 C43 125.5(2) . . ?
F44 C44 C43 120.6(2) . . ?
F44 C44 C45 115.4(2) . . ?
C43 C44 C45 124.0(2) . . ?
C49 B11 C43 114.6(2) . . ?
C49 B11 C37 99.08(18) . . ?
C43 B11 C37 113.22(19) . . ?
C49 B11 C55 113.19(19) . . ?
C43 B11 C55 102.44(19) . . ?
C37 B11 C55 114.9(2) . . ?
F58 C58 C59 120.4(2) . . ?
F58 C58 C57 121.6(2) . . ?
C59 C58 C57 118.0(2) . . ?
F53 C53 C54 121.2(2) . . ?
F53 C53 C52 119.7(2) . . ?
C54 C53 C52 119.2(2) . . ?
F59 C59 C58 118.3(2) . . ?
F59 C59 C60 120.9(2) . . ?
C58 C59 C60 120.8(2) . . ?
F39 C39 C40 119.6(2) . . ?
F39 C39 C38 119.5(2) . . ?
C40 C39 C38 121.0(2) . . ?
F50 C50 C51 114.8(2) . . ?
F50 C50 C49 121.3(2) . . ?
C51 C50 C49 123.8(2) . . ?
F46 C46 C45 121.6(2) . . ?
F46 C46 C47 120.2(3) . . ?
C45 C46 C47 118.2(2) . . ?
F51 C51 C52 120.0(2) . . ?
F51 C51 C50 120.2(2) . . ?
C52 C51 C50 119.8(2) . . ?
F47 C47 C46 119.3(2) . . ?
F47 C47 C48 121.2(2) . . ?
C46 C47 C48 119.5(2) . . ?
F54 C54 C53 116.1(2) . . ?
F54 C54 C49 119.6(2) . . ?
C53 C54 C49 124.3(2) . . ?
F57 C57 C58 119.0(2) . . ?
F57 C57 C56 121.2(2) . . ?
C58 C57 C56 119.8(2) . . ?
F41 C41 C40 119.1(2) . . ?
F41 C41 C42 121.4(3) . . ?
C40 C41 C42 119.5(2) . . ?
F52 C52 C51 120.3(2) . . ?
F52 C52 C53 120.4(2) . . ?
C51 C52 C53 119.3(2) . . ?
F45 C45 C46 119.6(2) . . ?
F45 C45 C44 119.9(2) . . ?
C46 C45 C44 120.5(2) . . ?
F40 C40 C41 120.3(3) . . ?
F40 C40 C39 121.6(3) . . ?
C41 C40 C39 118.1(2) . . ?
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
Se1 N1 1.787(2) . ?
Se1 N2 1.854(2) . ?
F74 C74 1.355(3) . ?
F78 C78 1.349(3) . ?
F72 C72 1.342(3) . ?
F80 C80 1.337(3) . ?
F76 C76 1.350(3) . ?
F77 C77 1.348(3) . ?
F66 C66 1.349(3) . ?
F68 C68 1.356(3) . ?
F75 C75 1.344(3) . ?
F81 C81 1.349(3) . ?
F84 C84 1.364(3) . ?
F70 C70 1.341(3) . ?
F82 C82 1.338(3) . ?
N2 C2 1.304(3) . ?
N2 C33 1.520(3) . ?
F83 C83 1.333(3) . ?
F69 C69 1.343(3) . ?
F62 C62 1.350(4) . ?
F71 C71 1.349(3) . ?
N1 C1 1.304(3) . ?
F65 C65 1.344(4) . ?
C67 C72 1.384(4) . ?
C67 C68 1.388(3) . ?
C67 B21 1.647(4) . ?
C73 C74 1.383(3) . ?
C73 C78 1.389(3) . ?
C73 B21 1.667(4) . ?
C2 C1 1.423(4) . ?
C2 H32A 0.9500 . ?
C80 C81 1.375(3) . ?
C80 C79 1.393(3) . ?
C78 C77 1.390(3) . ?
C74 C75 1.389(3) . ?
C84 C83 1.371(3) . ?
C84 C79 1.373(3) . ?
F63 C63 1.346(4) . ?
C82 C81 1.357(4) . ?
C82 C83 1.376(4) . ?
B21 C79 1.641(3) . ?
B21 C61 1.648(4) . ?
C77 C76 1.369(4) . ?
C76 C75 1.373(4) . ?
C1 H31B 0.9500 . ?
C62 C61 1.375(4) . ?
C62 C63 1.387(5) . ?
C33 C35 1.515(4) . ?
C33 C36 1.515(4) . ?
C33 C34 1.525(4) . ?
C72 C71 1.376(4) . ?
C68 C69 1.360(4) . ?
C66 C65 1.380(4) . ?
C66 C61 1.381(4) . ?
C70 C71 1.363(4) . ?
C70 C69 1.365(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
F64 C64 1.340(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C65 C64 1.354(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C64 C63 1.360(6) . ?
Se22 N21 1.743(3) . ?
Se22 N22 1.847(2) . ?
N22 C22 1.300(4) . ?
N22 C23 1.514(4) . ?
C22 C21 1.413(4) . ?
C22 H22A 0.9500 . ?
N21 C21 1.289(4) . ?
C23 C26 1.516(5) . ?
C23 C25 1.527(5) . ?
C23 C24 1.528(5) . ?
C21 H21A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F56 C56 1.341(3) . ?
F48 C48 1.350(3) . ?
F42 C42 1.349(3) . ?
F50 C50 1.347(3) . ?
F54 C54 1.351(3) . ?
F60 C60 1.340(3) . ?
F38 C38 1.356(3) . ?
F44 C44 1.342(3) . ?
F57 C57 1.332(3) . ?
F39 C39 1.349(3) . ?
F51 C51 1.344(3) . ?
F52 C52 1.330(3) . ?
F59 C59 1.351(3) . ?
F53 C53 1.346(3) . ?
F41 C41 1.352(3) . ?
F45 C45 1.330(3) . ?
F47 C47 1.349(3) . ?
F40 C40 1.336(3) . ?
F58 C58 1.351(3) . ?
F46 C46 1.341(3) . ?
C49 C50 1.377(3) . ?
C49 C54 1.393(3) . ?
C49 B11 1.643(3) . ?
C55 C56 1.379(3) . ?
C55 C60 1.382(3) . ?
C55 B11 1.653(4) . ?
C56 C57 1.384(4) . ?
C43 C44 1.382(3) . ?
C43 C48 1.384(3) . ?
C43 B11 1.647(4) . ?
C42 C41 1.378(4) . ?
C42 C37 1.401(3) . ?
C60 C59 1.381(4) . ?
C38 C37 1.382(4) . ?
C38 C39 1.384(4) . ?
C37 B11 1.651(4) . ?
C48 C47 1.372(4) . ?
C44 C45 1.385(4) . ?
C58 C59 1.354(4) . ?
C58 C57 1.365(4) . ?
C53 C54 1.365(4) . ?
C53 C52 1.372(4) . ?
C39 C40 1.380(4) . ?
C50 C51 1.376(3) . ?
C46 C45 1.364(4) . ?
C46 C47 1.364(4) . ?
C51 C52 1.363(4) . ?
C41 C40 1.368(4) . ?
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
N1 Se1 N2 C2 -0.21(18) . . . . ?
N1 Se1 N2 C33 178.81(19) . . . . ?
N2 Se1 N1 C1 0.22(19) . . . . ?
C33 N2 C2 C1 -178.8(2) . . . . ?
Se1 N2 C2 C1 0.1(3) . . . . ?
C74 C73 C78 F78 178.5(2) . . . . ?
B21 C73 C78 F78 6.4(4) . . . . ?
C74 C73 C78 C77 -1.0(3) . . . . ?
B21 C73 C78 C77 -173.1(2) . . . . ?
C78 C73 C74 F74 -177.0(2) . . . . ?
B21 C73 C74 F74 -4.4(3) . . . . ?
C78 C73 C74 C75 1.5(3) . . . . ?
B21 C73 C74 C75 174.1(2) . . . . ?
C72 C67 B21 C79 -17.9(3) . . . . ?
C68 C67 B21 C79 170.0(2) . . . . ?
C72 C67 B21 C61 -134.4(3) . . . . ?
C68 C67 B21 C61 53.4(3) . . . . ?
C72 C67 B21 C73 104.1(3) . . . . ?
C68 C67 B21 C73 -68.0(3) . . . . ?
C74 C73 B21 C79 50.3(3) . . . . ?
C78 C73 B21 C79 -138.2(2) . . . . ?
C74 C73 B21 C67 -69.7(3) . . . . ?
C78 C73 B21 C67 101.9(3) . . . . ?
C74 C73 B21 C61 166.3(2) . . . . ?
C78 C73 B21 C61 -22.1(3) . . . . ?
F84 C84 C83 F83 1.2(4) . . . . ?
C79 C84 C83 F83 -178.1(2) . . . . ?
F84 C84 C83 C82 179.8(2) . . . . ?
C79 C84 C83 C82 0.5(4) . . . . ?
F82 C82 C83 F83 -1.5(4) . . . . ?
C81 C82 C83 F83 176.8(2) . . . . ?
F82 C82 C83 C84 180.0(2) . . . . ?
C81 C82 C83 C84 -1.8(4) . . . . ?
F78 C78 C77 F77 0.2(3) . . . . ?
C73 C78 C77 F77 179.8(2) . . . . ?
F78 C78 C77 C76 -179.0(2) . . . . ?
C73 C78 C77 C76 0.6(4) . . . . ?
F77 C77 C76 F76 -0.2(4) . . . . ?
C78 C77 C76 F76 179.0(2) . . . . ?
F77 C77 C76 C75 -179.7(2) . . . . ?
C78 C77 C76 C75 -0.5(4) . . . . ?
Se1 N1 C1 C2 -0.2(3) . . . . ?
N2 C2 C1 N1 0.0(4) . . . . ?
C2 N2 C33 C35 85.6(3) . . . . ?
Se1 N2 C33 C35 -93.3(2) . . . . ?
C2 N2 C33 C36 -155.9(3) . . . . ?
Se1 N2 C33 C36 25.2(3) . . . . ?
C2 N2 C33 C34 -35.1(4) . . . . ?
Se1 N2 C33 C34 146.0(2) . . . . ?
C68 C67 C72 F72 176.8(2) . . . . ?
B21 C67 C72 F72 4.3(4) . . . . ?
C68 C67 C72 C71 -1.9(4) . . . . ?
B21 C67 C72 C71 -174.5(3) . . . . ?
F82 C82 C81 F81 0.1(4) . . . . ?
C83 C82 C81 F81 -178.1(2) . . . . ?
F82 C82 C81 C80 178.4(2) . . . . ?
C83 C82 C81 C80 0.1(4) . . . . ?
F80 C80 C81 F81 0.2(4) . . . . ?
C79 C80 C81 F81 -178.7(2) . . . . ?
F80 C80 C81 C82 -178.1(2) . . . . ?
C79 C80 C81 C82 3.1(4) . . . . ?
F84 C84 C79 C80 -176.9(2) . . . . ?
C83 C84 C79 C80 2.3(4) . . . . ?
F84 C84 C79 B21 -0.5(4) . . . . ?
C83 C84 C79 B21 178.7(2) . . . . ?
F80 C80 C79 C84 177.0(2) . . . . ?
C81 C80 C79 C84 -4.2(4) . . . . ?
F80 C80 C79 B21 0.4(4) . . . . ?
C81 C80 C79 B21 179.2(2) . . . . ?
C67 B21 C79 C84 131.8(3) . . . . ?
C61 B21 C79 C84 -103.6(3) . . . . ?
C73 B21 C79 C84 18.2(4) . . . . ?
C67 B21 C79 C80 -52.1(3) . . . . ?
C61 B21 C79 C80 72.5(3) . . . . ?
C73 B21 C79 C80 -165.7(2) . . . . ?
F76 C76 C75 F75 -0.8(4) . . . . ?
C77 C76 C75 F75 178.7(2) . . . . ?
F76 C76 C75 C74 -178.6(2) . . . . ?
C77 C76 C75 C74 0.9(4) . . . . ?
F74 C74 C75 F75 -0.7(3) . . . . ?
C73 C74 C75 F75 -179.3(2) . . . . ?
F74 C74 C75 C76 177.0(2) . . . . ?
C73 C74 C75 C76 -1.5(4) . . . . ?
C72 C67 C68 F68 -177.9(2) . . . . ?
B21 C67 C68 F68 -4.6(3) . . . . ?
C72 C67 C68 C69 1.5(4) . . . . ?
B21 C67 C68 C69 174.8(2) . . . . ?
F62 C62 C61 C66 -178.6(2) . . . . ?
C63 C62 C61 C66 1.7(4) . . . . ?
F62 C62 C61 B21 -3.6(4) . . . . ?
C63 C62 C61 B21 176.8(3) . . . . ?
F66 C66 C61 C62 179.7(2) . . . . ?
C65 C66 C61 C62 -1.1(4) . . . . ?
F66 C66 C61 B21 4.2(3) . . . . ?
C65 C66 C61 B21 -176.6(2) . . . . ?
C79 B21 C61 C62 -105.0(3) . . . . ?
C67 B21 C61 C62 16.7(4) . . . . ?
C73 B21 C61 C62 131.7(3) . . . . ?
C79 B21 C61 C66 69.8(3) . . . . ?
C67 B21 C61 C66 -168.5(2) . . . . ?
C73 B21 C61 C66 -53.5(3) . . . . ?
F70 C70 C71 F71 -0.2(4) . . . . ?
C69 C70 C71 F71 -178.6(3) . . . . ?
F70 C70 C71 C72 178.1(3) . . . . ?
C69 C70 C71 C72 -0.2(4) . . . . ?
F72 C72 C71 F71 0.9(4) . . . . ?
C67 C72 C71 F71 179.7(2) . . . . ?
F72 C72 C71 C70 -177.4(2) . . . . ?
C67 C72 C71 C70 1.4(4) . . . . ?
F68 C68 C69 F69 0.2(4) . . . . ?
C67 C68 C69 F69 -179.2(2) . . . . ?
F68 C68 C69 C70 178.8(2) . . . . ?
C67 C68 C69 C70 -0.6(4) . . . . ?
F70 C70 C69 F69 0.1(4) . . . . ?
C71 C70 C69 F69 178.5(3) . . . . ?
F70 C70 C69 C68 -178.5(3) . . . . ?
C71 C70 C69 C68 -0.1(4) . . . . ?
F66 C66 C65 F65 -0.8(4) . . . . ?
C61 C66 C65 F65 -180.0(2) . . . . ?
F66 C66 C65 C64 179.3(3) . . . . ?
C61 C66 C65 C64 0.1(4) . . . . ?
F65 C65 C64 F64 1.1(5) . . . . ?
C66 C65 C64 F64 -179.0(3) . . . . ?
F65 C65 C64 C63 -179.5(3) . . . . ?
C66 C65 C64 C63 0.5(5) . . . . ?
F64 C64 C63 F63 -0.7(5) . . . . ?
C65 C64 C63 F63 179.9(3) . . . . ?
F64 C64 C63 C62 179.6(3) . . . . ?
C65 C64 C63 C62 0.1(5) . . . . ?
F62 C62 C63 F63 -0.7(4) . . . . ?
C61 C62 C63 F63 178.9(3) . . . . ?
F62 C62 C63 C64 179.0(3) . . . . ?
C61 C62 C63 C64 -1.4(5) . . . . ?
N21 Se22 N22 C22 -1.3(2) . . . . ?
N21 Se22 N22 C23 173.7(2) . . . . ?
C23 N22 C22 C21 -173.5(3) . . . . ?
Se22 N22 C22 C21 1.2(3) . . . . ?
N22 Se22 N21 C21 0.9(2) . . . . ?
C22 N22 C23 C26 -149.5(3) . . . . ?
Se22 N22 C23 C26 36.5(3) . . . . ?
C22 N22 C23 C25 -29.0(4) . . . . ?
Se22 N22 C23 C25 157.0(2) . . . . ?
C22 N22 C23 C24 91.5(4) . . . . ?
Se22 N22 C23 C24 -82.5(3) . . . . ?
Se22 N21 C21 C22 -0.5(3) . . . . ?
N22 C22 C21 N21 -0.6(4) . . . . ?
C60 C55 C56 F56 -176.8(2) . . . . ?
B11 C55 C56 F56 -1.7(3) . . . . ?
C60 C55 C56 C57 2.8(4) . . . . ?
B11 C55 C56 C57 178.0(2) . . . . ?
C56 C55 C60 F60 176.3(2) . . . . ?
B11 C55 C60 F60 1.6(4) . . . . ?
C56 C55 C60 C59 -3.1(4) . . . . ?
B11 C55 C60 C59 -177.9(2) . . . . ?
F38 C38 C37 C42 -177.7(2) . . . . ?
C39 C38 C37 C42 1.8(3) . . . . ?
F38 C38 C37 B11 -3.8(4) . . . . ?
C39 C38 C37 B11 175.7(2) . . . . ?
F42 C42 C37 C38 178.8(2) . . . . ?
C41 C42 C37 C38 -0.6(3) . . . . ?
F42 C42 C37 B11 4.4(3) . . . . ?
C41 C42 C37 B11 -175.0(2) . . . . ?
C44 C43 C48 F48 -178.0(2) . . . . ?
B11 C43 C48 F48 -4.4(3) . . . . ?
C44 C43 C48 C47 1.2(4) . . . . ?
B11 C43 C48 C47 174.8(2) . . . . ?
C48 C43 C44 F44 178.1(2) . . . . ?
B11 C43 C44 F44 4.9(4) . . . . ?
C48 C43 C44 C45 -1.2(4) . . . . ?
B11 C43 C44 C45 -174.3(2) . . . . ?
C50 C49 B11 C43 17.9(3) . . . . ?
C54 C49 B11 C43 -172.2(2) . . . . ?
C50 C49 B11 C37 -102.9(3) . . . . ?
C54 C49 B11 C37 67.0(3) . . . . ?
C50 C49 B11 C55 134.8(2) . . . . ?
C54 C49 B11 C55 -55.2(3) . . . . ?
C44 C43 B11 C49 -132.2(2) . . . . ?
C48 C43 B11 C49 55.2(3) . . . . ?
C44 C43 B11 C37 -19.5(3) . . . . ?
C48 C43 B11 C37 167.9(2) . . . . ?
C44 C43 B11 C55 104.9(3) . . . . ?
C48 C43 B11 C55 -67.8(3) . . . . ?
C38 C37 B11 C49 -105.5(3) . . . . ?
C42 C37 B11 C49 68.1(3) . . . . ?
C38 C37 B11 C43 132.7(2) . . . . ?
C42 C37 B11 C43 -53.7(3) . . . . ?
C38 C37 B11 C55 15.5(3) . . . . ?
C42 C37 B11 C55 -171.0(2) . . . . ?
C56 C55 B11 C49 168.3(2) . . . . ?
C60 C55 B11 C49 -17.4(4) . . . . ?
C56 C55 B11 C43 -67.8(3) . . . . ?
C60 C55 B11 C43 106.5(3) . . . . ?
C56 C55 B11 C37 55.4(3) . . . . ?
C60 C55 B11 C37 -130.2(3) . . . . ?
F58 C58 C59 F59 1.3(4) . . . . ?
C57 C58 C59 F59 -177.6(2) . . . . ?
F58 C58 C59 C60 -179.8(2) . . . . ?
C57 C58 C59 C60 1.3(4) . . . . ?
F60 C60 C59 F59 0.6(4) . . . . ?
C55 C60 C59 F59 -179.9(2) . . . . ?
F60 C60 C59 C58 -178.3(2) . . . . ?
C55 C60 C59 C58 1.2(4) . . . . ?
F38 C38 C39 F39 -1.7(3) . . . . ?
C37 C38 C39 F39 178.8(2) . . . . ?
F38 C38 C39 C40 178.4(2) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C54 C49 C50 F50 -179.0(2) . . . . ?
B11 C49 C50 F50 -8.6(4) . . . . ?
C54 C49 C50 C51 -1.1(4) . . . . ?
B11 C49 C50 C51 169.3(2) . . . . ?
F50 C50 C51 F51 1.1(4) . . . . ?
C49 C50 C51 F51 -177.0(2) . . . . ?
F50 C50 C51 C52 179.6(2) . . . . ?
C49 C50 C51 C52 1.6(4) . . . . ?
F46 C46 C47 F47 0.5(4) . . . . ?
C45 C46 C47 F47 179.8(2) . . . . ?
F46 C46 C47 C48 -178.6(2) . . . . ?
C45 C46 C47 C48 0.7(4) . . . . ?
F48 C48 C47 F47 -0.9(3) . . . . ?
C43 C48 C47 F47 179.9(2) . . . . ?
F48 C48 C47 C46 178.2(2) . . . . ?
C43 C48 C47 C46 -1.1(4) . . . . ?
F53 C53 C54 F54 1.9(4) . . . . ?
C52 C53 C54 F54 -178.0(2) . . . . ?
F53 C53 C54 C49 -178.7(2) . . . . ?
C52 C53 C54 C49 1.3(4) . . . . ?
C50 C49 C54 F54 179.0(2) . . . . ?
B11 C49 C54 F54 7.9(3) . . . . ?
C50 C49 C54 C53 -0.4(4) . . . . ?
B11 C49 C54 C53 -171.5(2) . . . . ?
F58 C58 C57 F57 -1.4(4) . . . . ?
C59 C58 C57 F57 177.5(2) . . . . ?
F58 C58 C57 C56 179.5(2) . . . . ?
C59 C58 C57 C56 -1.6(4) . . . . ?
F56 C56 C57 F57 0.0(4) . . . . ?
C55 C56 C57 F57 -179.7(2) . . . . ?
F56 C56 C57 C58 179.1(2) . . . . ?
C55 C56 C57 C58 -0.6(4) . . . . ?
F42 C42 C41 F41 0.5(3) . . . . ?
C37 C42 C41 F41 180.0(2) . . . . ?
F42 C42 C41 C40 179.3(2) . . . . ?
C37 C42 C41 C40 -1.3(4) . . . . ?
F51 C51 C52 F52 -0.5(4) . . . . ?
C50 C51 C52 F52 -179.1(2) . . . . ?
F51 C51 C52 C53 178.0(2) . . . . ?
C50 C51 C52 C53 -0.5(4) . . . . ?
F53 C53 C52 F52 -2.2(4) . . . . ?
C54 C53 C52 F52 177.7(2) . . . . ?
F53 C53 C52 C51 179.2(2) . . . . ?
C54 C53 C52 C51 -0.9(4) . . . . ?
F46 C46 C45 F45 -0.5(4) . . . . ?
C47 C46 C45 F45 -179.8(2) . . . . ?
F46 C46 C45 C44 178.7(2) . . . . ?
C47 C46 C45 C44 -0.6(4) . . . . ?
F44 C44 C45 F45 0.8(4) . . . . ?
C43 C44 C45 F45 -179.9(2) . . . . ?
F44 C44 C45 C46 -178.3(2) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
F41 C41 C40 F40 0.3(4) . . . . ?
C42 C41 C40 F40 -178.5(2) . . . . ?
F41 C41 C40 C39 -179.3(2) . . . . ?
C42 C41 C40 C39 2.0(4) . . . . ?
F39 C39 C40 F40 -0.3(4) . . . . ?
C38 C39 C40 F40 179.6(2) . . . . ?
F39 C39 C40 C41 179.2(2) . . . . ?
C38 C39 C40 C41 -0.9(4) . . . . ?
