#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:24:07 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705043.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_7705043
loop_
_publ_author_name
'Ho, Luong Phong'
'Körner, Lukas'
'Bannenberg, Thomas'
'Tamm, Matthias'
_publ_section_title
;
 Chalcogen complexes of anionic N-heterocyclic carbenes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13207
_journal_page_last               13217
_journal_paper_doi               10.1039/d0dt02392b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C90 H70 B2 F30 N4 Se2'
_chemical_formula_sum            'C90 H70 B2 F30 N4 Se2'
_chemical_formula_weight         1957.04
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.7487(2)
_cell_angle_beta                 108.1065(3)
_cell_angle_gamma                95.1486(3)
_cell_formula_units_Z            1
_cell_length_a                   11.08186(4)
_cell_length_b                   13.56275(5)
_cell_length_c                   15.67500(4)
_cell_measurement_reflns_used    79326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.4660
_cell_measurement_theta_min      3.0610
_cell_volume                     2162.537(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_publication_material
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_solution
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90726
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.484
_diffrn_reflns_theta_min         3.059
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       irregular
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.051
_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     672
_refine_ls_number_reflns         9039
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0352
_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)+(0.0368P)²+1.9781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8945
_reflns_number_total             9039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02392b3.cif
_cod_data_source_block           ph42ph2
_cod_depositor_comments
'Adding full bibliography for 7705040--7705050.cif.'
_cod_original_cell_volume        2162.535(12)
_cod_database_code               7705043
_shelx_shelxl_version_number     2018/3
_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   0.633
_shelx_estimated_absorpt_t_max   0.763
loop_
_space_group_symop_operation_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_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
Se1 Se 0.52309(2) 0.93176(2) 0.53726(2) 0.03132(6) Uani 1 1 d . . . . .
F10 F 0.47450(11) 0.41261(8) 0.13746(7) 0.0356(2) Uani 1 1 d . . . . .
F9 F 0.66222(13) 0.30828(8) 0.18268(8) 0.0424(3) Uani 1 1 d . . . . .
F15 F 0.30567(12) 0.57609(9) 0.29064(7) 0.0423(3) Uani 1 1 d . . . . .
F14 F 0.08612(12) 0.45352(10) 0.20703(9) 0.0472(3) Uani 1 1 d . . . . .
F6 F 0.77065(13) 0.71994(9) 0.29809(10) 0.0506(3) Uani 1 1 d . . . . .
F11 F 0.36521(13) 0.55088(11) -0.00031(8) 0.0506(3) Uani 1 1 d . . . . .
F13 F -0.00371(13) 0.37856(11) 0.01978(9) 0.0571(4) Uani 1 1 d . . . . .
F8 F 0.90568(13) 0.40201(11) 0.28464(11) 0.0545(3) Uani 1 1 d . . . . .
N1 N 0.49037(13) 0.81006(10) 0.34347(9) 0.0219(3) Uani 1 1 d . . . . .
F5 F 0.3187(4) 0.7693(3) 0.1107(3) 0.0362(8) Uani 0.588(6) 1 d . U P A 2
F12 F 0.13338(14) 0.43955(14) -0.08227(9) 0.0656(4) Uani 1 1 d . . . . .
N2 N 0.56153(13) 0.74095(10) 0.45886(9) 0.0218(3) Uani 1 1 d . . . . .
F7 F 0.95772(13) 0.61021(12) 0.33803(12) 0.0645(4) Uani 1 1 d . . . . .
F1A F 0.6870(6) 0.6870(7) 0.1034(5) 0.0402(14) Uani 0.412(6) 1 d . U P A 1
C1 C 0.52056(15) 0.82486(11) 0.43578(11) 0.0210(3) Uani 1 1 d . . . . .
C25 C 0.36113(16) 0.66431(13) 0.52323(12) 0.0270(3) Uani 1 1 d . . . . .
H25 H 0.351759 0.690441 0.466654 0.032 Uiso 1 1 calc R U . . .
C16 C 0.59941(16) 0.72438(12) 0.55124(11) 0.0228(3) Uani 1 1 d . . . . .
C21 C 0.50248(16) 0.68803(12) 0.58238(11) 0.0242(3) Uani 1 1 d . . . . .
C2 C 0.51483(17) 0.71257(12) 0.30517(12) 0.0268(3) Uani 1 1 d . . . . .
C3 C 0.55877(17) 0.67312(13) 0.37952(12) 0.0273(3) Uani 1 1 d . . . . .
H3 H 0.584161 0.607846 0.377350 0.033 Uiso 1 1 calc R U . . .
C9 C 0.30851(18) 0.89130(13) 0.27382(11) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.52816(18) 0.95440(13) 0.27814(11) 0.0288(4) Uani 1 1 d . . . . .
C39 C 0.59141(19) 0.46857(13) 0.18827(12) 0.0302(4) Uani 1 1 d . . . . .
C34 C 0.60886(19) 0.57472(13) 0.21554(13) 0.0318(4) Uani 1 1 d . . . . .
C10 C 0.66757(19) 0.94026(14) 0.29615(13) 0.0330(4) Uani 1 1 d . . . . .
H10 H 0.667756 0.865107 0.279172 0.040 Uiso 1 1 calc R U . . .
C17 C 0.73074(17) 0.74282(13) 0.60312(13) 0.0294(4) Uani 1 1 d . . . . .
C19 C 0.67128(19) 0.68815(15) 0.72398(13) 0.0359(4) Uani 1 1 d . . . . .
H19 H 0.696225 0.675812 0.784078 0.043 Uiso 1 1 calc R U . . .
C4 C 0.44040(17) 0.88739(12) 0.29666(10) 0.0250(3) Uani 1 1 d . . . . .
C20 C 0.54253(18) 0.67103(14) 0.67104(12) 0.0305(4) Uani 1 1 d . . . . .
H20 H 0.480086 0.647247 0.695372 0.037 Uiso 1 1 calc R U . . .
F2A F 0.6697(7) 0.7979(5) -0.0185(4) 0.0682(18) Uani 0.412(6) 1 d . U P A 1
C18 C 0.76455(18) 0.72311(14) 0.69053(14) 0.0357(4) Uani 1 1 d . . . . .
H18 H 0.852759 0.733765 0.727733 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2717(2) 0.54446(14) 0.19717(12) 0.0334(4) Uani 1 1 d . . . . .
C38 C 0.6885(2) 0.41095(14) 0.21019(13) 0.0343(4) Uani 1 1 d . . . . .
C26 C 0.27791(19) 0.71757(17) 0.57367(15) 0.0403(4) Uani 1 1 d . . . . .
H26A H 0.278515 0.688321 0.626015 0.060 Uiso 1 1 calc R U . . .
H26B H 0.189447 0.707830 0.530871 0.060 Uiso 1 1 calc R U . . .
H26C H 0.312424 0.790706 0.596444 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2649(2) 0.96942(15) 0.23278(13) 0.0378(4) Uani 1 1 d . . . . .
H8 H 0.176063 0.974787 0.215697 0.045 Uiso 1 1 calc R U . . .
C11 C 0.75425(19) 0.97994(15) 0.39742(13) 0.0356(4) Uani 1 1 d . . . . .
H11A H 0.762598 1.054456 0.415341 0.053 Uiso 1 1 calc R U . . .
H11B H 0.839474 0.960838 0.404875 0.053 Uiso 1 1 calc R U . . .
H11C H 0.716157 0.949915 0.436874 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1550(2) 0.47930(15) 0.15569(14) 0.0377(4) Uani 1 1 d . . . . .
C40 C 0.35085(19) 0.57495(14) 0.15068(12) 0.0326(4) Uani 1 1 d . . . . .
C7 C 0.3492(2) 1.03942(15) 0.21653(13) 0.0412(5) Uani 1 1 d . . . . .
H7 H 0.317763 1.093113 0.190040 0.049 Uiso 1 1 calc R U . . .
C22 C 0.83266(18) 0.78076(15) 0.56589(15) 0.0378(4) Uani 1 1 d . . . . .
H22 H 0.788687 0.808274 0.511805 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4781(2) 1.03194(14) 0.23839(12) 0.0365(4) Uani 1 1 d . . . . .
H6 H 0.533964 1.080378 0.226226 0.044 Uiso 1 1 calc R U . . .
C37 C 0.8117(2) 0.45761(16) 0.26141(15) 0.0403(5) Uani 1 1 d . . . . .
C27 C 0.3142(2) 0.54880(15) 0.49184(16) 0.0424(5) Uani 1 1 d . . . . .
H27A H 0.368584 0.516019 0.459685 0.064 Uiso 1 1 calc R U . . .
H27B H 0.224875 0.534840 0.449792 0.064 Uiso 1 1 calc R U . . .
H27C H 0.319172 0.521663 0.545977 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2980(2) 0.53293(16) 0.05479(13) 0.0396(4) Uani 1 1 d . . . . .
F4A F 0.2621(8) 0.8657(4) -0.0071(3) 0.0736(18) Uani 0.412(6) 1 d . U P A 1
C35 C 0.7369(2) 0.61707(15) 0.26691(15) 0.0399(5) Uani 1 1 d . . . . .
F3A F 0.4595(9) 0.8927(4) -0.0740(3) 0.0789(19) Uani 0.412(6) 1 d . U P A 1
C36 C 0.8364(2) 0.56270(17) 0.28927(17) 0.0453(5) Uani 1 1 d . . . . .
C12 C 0.7291(2) 0.98775(18) 0.23557(15) 0.0470(5) Uani 1 1 d . . . . .
H12A H 0.670889 0.967870 0.171204 0.071 Uiso 1 1 calc R U . . .
H12B H 0.810817 0.963409 0.239257 0.071 Uiso 1 1 calc R U . . .
H12C H 0.745038 1.062295 0.257547 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1096(2) 0.44167(17) 0.06151(15) 0.0440(5) Uani 1 1 d . . . . .
B1 B 0.4945(2) 0.64803(15) 0.19769(14) 0.0320(4) Uani 1 1 d . . . . .
C24 C 0.8973(2) 0.6944(2) 0.5319(2) 0.0579(7) Uani 1 1 d . . . . .
H24A H 0.942628 0.666800 0.583873 0.087 Uiso 1 1 calc R U . . .
H24B H 0.958900 0.720210 0.505101 0.087 Uiso 1 1 calc R U . . .
H24C H 0.831953 0.640284 0.484618 0.087 Uiso 1 1 calc R U . . .
C42 C 0.1809(2) 0.47081(18) 0.01070(14) 0.0459(5) Uani 1 1 d . . . . .
C23 C 0.9334(3) 0.8666(2) 0.6371(3) 0.0805(10) Uani 1 1 d . . . . .
H23A H 0.890621 0.919275 0.662779 0.121 Uiso 1 1 calc R U . . .
H23B H 0.988529 0.896330 0.607472 0.121 Uiso 1 1 calc R U . . .
H23C H 0.986077 0.839379 0.687007 0.121 Uiso 1 1 calc R U . . .
F5A F 0.2726(5) 0.7510(5) 0.1123(4) 0.0389(12) Uani 0.412(6) 1 d . U P A 1
F1 F 0.7280(5) 0.6795(6) 0.1232(5) 0.0600(14) Uani 0.588(6) 1 d . U P A 2
F2 F 0.7339(5) 0.7791(4) -0.0013(3) 0.0692(12) Uani 0.588(6) 1 d . U P A 2
F4 F 0.3400(5) 0.8846(3) -0.0035(2) 0.0707(11) Uani 0.588(6) 1 d . U P A 2
F3 F 0.5446(5) 0.8888(3) -0.0645(2) 0.0719(11) Uani 0.588(6) 1 d . U P A 2
C33A C 0.3750(4) 0.7661(3) 0.0883(3) 0.0339(13) Uani 0.412(6) 1 d G U P A 1
C28A C 0.4821(4) 0.7199(3) 0.1185(2) 0.0226(11) Uani 0.412(6) 1 d G U P A 1
C29A C 0.5826(4) 0.7313(3) 0.0841(2) 0.0223(10) Uani 0.412(6) 1 d G U P A 1
C30A C 0.5760(4) 0.7890(3) 0.0194(2) 0.0325(12) Uani 0.412(6) 1 d G U P A 1
C31A C 0.4689(5) 0.8353(3) -0.0108(2) 0.0399(13) Uani 0.412(6) 1 d G U P A 1
C32A C 0.3684(5) 0.8239(3) 0.0236(3) 0.0416(14) Uani 0.412(6) 1 d G U P A 1
C28 C 0.5264(3) 0.7237(2) 0.12703(18) 0.0286(9) Uani 0.588(6) 1 d G U P A 2
C29 C 0.6315(3) 0.7262(2) 0.0965(2) 0.0389(10) Uani 0.588(6) 1 d G U P A 2
C30 C 0.6373(3) 0.7810(2) 0.0316(2) 0.0411(10) Uani 0.588(6) 1 d G U P A 2
C31 C 0.5381(4) 0.83341(19) -0.00274(16) 0.0390(9) Uani 0.588(6) 1 d G U P A 2
C32 C 0.4330(3) 0.83096(19) 0.02783(17) 0.0386(9) Uani 0.588(6) 1 d G U P A 2
C33 C 0.4272(3) 0.7761(2) 0.09271(17) 0.0297(8) Uani 0.588(6) 1 d G U P A 2
C13 C 0.21358(18) 0.81312(15) 0.28846(13) 0.0354(4) Uani 1 1 d . . . . .
H13 H 0.265867 0.760049 0.307777 0.042 Uiso 0.52(3) 1 calc R U P B 3
H13A H 0.249762 0.748881 0.294175 0.042 Uiso 0.48(3) 1 calc R U P B 4
C14 C 0.1733(3) 0.8539(2) 0.37022(17) 0.0593(7) Uani 1 1 d . . . . .
H14A H 0.249639 0.876844 0.426054 0.089 Uiso 1 1 calc R U . . .
H14B H 0.115901 0.799879 0.378277 0.089 Uiso 1 1 calc R U . . .
H14C H 0.128012 0.911451 0.359643 0.089 Uiso 1 1 calc R U . . .
C15 C 0.1078(12) 0.7557(11) 0.2027(6) 0.045(2) Uani 0.52(3) 1 d . . P B 3
H15A H 0.057347 0.803703 0.174459 0.067 Uiso 0.52(3) 1 calc R U P B 3
H15B H 0.051923 0.707266 0.218198 0.067 Uiso 0.52(3) 1 calc R U P B 3
H15C H 0.144541 0.718473 0.158949 0.067 Uiso 0.52(3) 1 calc R U P B 3
C15A C 0.0809(11) 0.7901(15) 0.2052(6) 0.050(2) Uani 0.48(3) 1 d . . P B 4
H15D H 0.039682 0.851132 0.207293 0.074 Uiso 0.48(3) 1 calc R U P B 4
H15E H 0.024282 0.733635 0.210556 0.074 Uiso 0.48(3) 1 calc R U P B 4
H15F H 0.096846 0.771418 0.146354 0.074 Uiso 0.48(3) 1 calc R U P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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
C1 Se1 Se1 101.11(5) . 2_676 ?
C1 N1 C2 109.96(13) . . ?
C1 N1 C4 121.13(13) . . ?
C2 N1 C4 128.91(13) . . ?
C1 N2 C3 108.20(13) . . ?
C1 N2 C16 125.43(13) . . ?
C3 N2 C16 126.36(13) . . ?
N2 C1 N1 107.82(13) . . ?
N2 C1 Se1 115.06(11) . . ?
N1 C1 Se1 137.10(12) . . ?
C21 C25 C26 111.79(15) . . ?
C21 C25 C27 110.71(14) . . ?
C26 C25 C27 110.64(16) . . ?
C17 C16 C21 123.89(15) . . ?
C17 C16 N2 118.12(14) . . ?
C21 C16 N2 117.96(14) . . ?
C20 C21 C16 116.47(15) . . ?
C20 C21 C25 120.59(15) . . ?
C16 C21 C25 122.91(14) . . ?
C3 C2 N1 103.56(14) . . ?
C3 C2 B1 122.63(15) . . ?
N1 C2 B1 133.76(15) . . ?
C2 C3 N2 110.45(14) . . ?
C8 C9 C4 116.52(17) . . ?
C8 C9 C13 120.22(18) . . ?
C4 C9 C13 123.22(16) . . ?
C6 C5 C4 116.10(18) . . ?
C6 C5 C10 122.01(16) . . ?
C4 C5 C10 121.83(15) . . ?
F10 C39 C38 114.02(16) . . ?
F10 C39 C34 121.51(17) . . ?
C38 C39 C34 124.47(19) . . ?
C39 C34 C35 112.03(18) . . ?
C39 C34 B1 126.78(17) . . ?
C35 C34 B1 121.09(16) . . ?
C5 C10 C11 114.26(15) . . ?
C5 C10 C12 112.89(17) . . ?
C11 C10 C12 108.65(16) . . ?
C18 C17 C16 116.84(16) . . ?
C18 C17 C22 121.10(16) . . ?
C16 C17 C22 122.05(16) . . ?
C20 C19 C18 120.78(17) . . ?
C9 C4 C5 124.22(16) . . ?
C9 C4 N1 118.05(15) . . ?
C5 C4 N1 117.72(15) . . ?
C19 C20 C21 121.14(16) . . ?
C19 C18 C17 120.86(17) . . ?
F15 C45 C44 113.64(17) . . ?
F15 C45 C40 121.38(17) . . ?
C44 C45 C40 124.97(17) . . ?
F9 C38 C37 119.28(18) . . ?
F9 C38 C39 120.41(18) . . ?
C37 C38 C39 120.30(18) . . ?
C7 C8 C9 121.03(19) . . ?
F14 C44 C43 120.10(19) . . ?
F14 C44 C45 120.39(17) . . ?
C43 C44 C45 119.51(19) . . ?
C45 C40 C41 112.04(18) . . ?
C45 C40 B1 126.74(16) . . ?
C41 C40 B1 121.18(17) . . ?
C6 C7 C8 120.77(18) . . ?
C24 C22 C17 111.26(16) . . ?
C24 C22 C23 110.0(2) . . ?
C17 C22 C23 112.2(2) . . ?
C7 C6 C5 121.29(18) . . ?
F8 C37 C38 120.54(19) . . ?
F8 C37 C36 121.1(2) . . ?
C38 C37 C36 118.35(19) . . ?
F11 C41 C42 115.42(17) . . ?
F11 C41 C40 119.76(19) . . ?
C42 C41 C40 124.80(19) . . ?
F6 C35 C36 115.11(19) . . ?
F6 C35 C34 119.56(18) . . ?
C36 C35 C34 125.33(18) . . ?
F7 C36 C35 121.3(2) . . ?
F7 C36 C37 119.2(2) . . ?
C35 C36 C37 119.5(2) . . ?
F13 C43 C42 120.71(19) . . ?
F13 C43 C44 120.5(2) . . ?
C42 C43 C44 118.8(2) . . ?
C40 B1 C2 110.46(14) . . ?
C40 B1 C34 109.65(14) . . ?
C2 B1 C34 102.10(15) . . ?
C40 B1 C28A 99.25(19) . . ?
C2 B1 C28A 115.63(18) . . ?
C34 B1 C28A 119.79(19) . . ?
C40 B1 C28 112.83(18) . . ?
C2 B1 C28 114.31(16) . . ?
C34 B1 C28 106.81(16) . . ?
F12 C42 C43 119.3(2) . . ?
F12 C42 C41 120.9(2) . . ?
C43 C42 C41 119.82(19) . . ?
F5A C33A C28A 122.7(4) . . ?
F5A C33A C32A 117.1(4) . . ?
C28A C33A C32A 120.0 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A B1 118.3(2) . . ?
C33A C28A B1 121.7(2) . . ?
F1A C29A C28A 126.0(4) . . ?
F1A C29A C30A 113.9(4) . . ?
C28A C29A C30A 120.0 . . ?
F2A C30A C31A 118.5(4) . . ?
F2A C30A C29A 121.4(4) . . ?
C31A C30A C29A 120.0 . . ?
F3A C31A C32A 118.5(4) . . ?
F3A C31A C30A 121.5(4) . . ?
C32A C31A C30A 120.0 . . ?
F4A C32A C31A 120.7(4) . . ?
F4A C32A C33A 119.3(4) . . ?
C31A C32A C33A 120.0 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 B1 126.11(17) . . ?
C33 C28 B1 113.51(17) . . ?
F1 C29 C30 115.0(4) . . ?
F1 C29 C28 125.0(4) . . ?
C30 C29 C28 120.0 . . ?
F2 C30 C29 120.1(3) . . ?
F2 C30 C31 119.8(3) . . ?
C29 C30 C31 120.0 . . ?
F3 C31 C32 119.8(3) . . ?
F3 C31 C30 120.2(3) . . ?
C32 C31 C30 120.0 . . ?
F4 C32 C31 119.4(2) . . ?
F4 C32 C33 120.5(2) . . ?
C31 C32 C33 120.0 . . ?
F5 C33 C32 115.9(2) . . ?
F5 C33 C28 123.7(2) . . ?
C32 C33 C28 120.0 . . ?
C15 C13 C14 115.6(6) . . ?
C15 C13 C9 114.8(4) . . ?
C14 C13 C9 112.80(16) . . ?
C14 C13 C15A 102.0(6) . . ?
C9 C13 C15A 109.7(5) . . ?
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 C1 1.9128(15) . ?
Se1 Se1 2.3939(3) 2_676 ?
F10 C39 1.351(2) . ?
F9 C38 1.347(2) . ?
F15 C45 1.358(2) . ?
F14 C44 1.342(2) . ?
F6 C35 1.357(2) . ?
F11 C41 1.347(2) . ?
F13 C43 1.344(3) . ?
F8 C37 1.343(2) . ?
N1 C1 1.347(2) . ?
N1 C2 1.423(2) . ?
N1 C4 1.453(2) . ?
F5 C33 1.317(3) . ?
F12 C42 1.346(2) . ?
N2 C1 1.338(2) . ?
N2 C3 1.378(2) . ?
N2 C16 1.447(2) . ?
F7 C36 1.346(3) . ?
F1A C29A 1.331(6) . ?
C25 C21 1.517(2) . ?
C25 C26 1.529(3) . ?
C25 C27 1.532(2) . ?
C16 C17 1.399(2) . ?
C16 C21 1.401(2) . ?
C21 C20 1.395(2) . ?
C2 C3 1.353(2) . ?
C2 B1 1.668(2) . ?
C9 C8 1.395(3) . ?
C9 C4 1.401(3) . ?
C9 C13 1.527(3) . ?
C5 C6 1.399(3) . ?
C5 C4 1.407(2) . ?
C5 C10 1.519(3) . ?
C39 C38 1.385(3) . ?
C39 C34 1.393(2) . ?
C34 C35 1.395(3) . ?
C34 B1 1.671(3) . ?
C10 C11 1.531(3) . ?
C10 C12 1.535(2) . ?
C17 C18 1.392(3) . ?
C17 C22 1.520(2) . ?
C19 C20 1.380(3) . ?
C19 C18 1.385(3) . ?
F2A C30A 1.355(6) . ?
C45 C44 1.384(3) . ?
C45 C40 1.388(3) . ?
C38 C37 1.366(3) . ?
C8 C7 1.388(3) . ?
C44 C43 1.371(3) . ?
C40 C41 1.404(3) . ?
C40 B1 1.658(3) . ?
C7 C6 1.380(3) . ?
C22 C24 1.518(3) . ?
C22 C23 1.520(3) . ?
C37 C36 1.378(3) . ?
C41 C42 1.371(3) . ?
F4A C32A 1.349(6) . ?
C35 C36 1.376(3) . ?
F3A C31A 1.365(5) . ?
C43 C42 1.370(3) . ?
B1 C28A 1.709(3) . ?
B1 C28 1.746(3) . ?
F5A C33A 1.314(5) . ?
F1 C29 1.292(5) . ?
F2 C30 1.324(4) . ?
F4 C32 1.341(4) . ?
F3 C31 1.356(4) . ?
C33A C28A 1.3900 . ?
C33A C32A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C13 C15 1.489(8) . ?
C13 C14 1.503(3) . ?
C13 C15A 1.588(11) . ?
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
C3 N2 C1 N1 0.97(18) . . . . ?
C16 N2 C1 N1 -177.87(14) . . . . ?
C3 N2 C1 Se1 -177.71(11) . . . . ?
C16 N2 C1 Se1 3.5(2) . . . . ?
C2 N1 C1 N2 -0.93(18) . . . . ?
C4 N1 C1 N2 178.92(14) . . . . ?
C2 N1 C1 Se1 177.30(13) . . . . ?
C4 N1 C1 Se1 -2.8(2) . . . . ?
C1 N2 C16 C17 -98.07(19) . . . . ?
C3 N2 C16 C17 83.3(2) . . . . ?
C1 N2 C16 C21 83.7(2) . . . . ?
C3 N2 C16 C21 -94.9(2) . . . . ?
C17 C16 C21 C20 0.7(2) . . . . ?
N2 C16 C21 C20 178.80(14) . . . . ?
C17 C16 C21 C25 -177.30(16) . . . . ?
N2 C16 C21 C25 0.8(2) . . . . ?
C26 C25 C21 C20 54.1(2) . . . . ?
C27 C25 C21 C20 -69.7(2) . . . . ?
C26 C25 C21 C16 -128.01(17) . . . . ?
C27 C25 C21 C16 108.15(19) . . . . ?
C1 N1 C2 C3 0.52(18) . . . . ?
C4 N1 C2 C3 -179.32(16) . . . . ?
C1 N1 C2 B1 177.89(18) . . . . ?
C4 N1 C2 B1 -1.9(3) . . . . ?
N1 C2 C3 N2 0.08(19) . . . . ?
B1 C2 C3 N2 -177.67(15) . . . . ?
C1 N2 C3 C2 -0.66(19) . . . . ?
C16 N2 C3 C2 178.17(15) . . . . ?
F10 C39 C34 C35 -179.68(15) . . . . ?
C38 C39 C34 C35 0.8(2) . . . . ?
F10 C39 C34 B1 4.0(3) . . . . ?
C38 C39 C34 B1 -175.47(16) . . . . ?
C6 C5 C10 C11 102.73(19) . . . . ?
C4 C5 C10 C11 -80.2(2) . . . . ?
C6 C5 C10 C12 -22.1(2) . . . . ?
C4 C5 C10 C12 155.01(16) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
N2 C16 C17 C18 -178.00(15) . . . . ?
C21 C16 C17 C22 179.06(16) . . . . ?
N2 C16 C17 C22 0.9(2) . . . . ?
C8 C9 C4 C5 -2.1(2) . . . . ?
C13 C9 C4 C5 175.55(16) . . . . ?
C8 C9 C4 N1 177.14(14) . . . . ?
C13 C9 C4 N1 -5.2(2) . . . . ?
C6 C5 C4 C9 3.2(2) . . . . ?
C10 C5 C4 C9 -174.05(15) . . . . ?
C6 C5 C4 N1 -176.03(14) . . . . ?
C10 C5 C4 N1 6.7(2) . . . . ?
C1 N1 C4 C9 -82.71(19) . . . . ?
C2 N1 C4 C9 97.1(2) . . . . ?
C1 N1 C4 C5 96.57(18) . . . . ?
C2 N1 C4 C5 -83.6(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C16 C21 C20 C19 -0.8(3) . . . . ?
C25 C21 C20 C19 177.19(17) . . . . ?
C20 C19 C18 C17 0.7(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C22 C17 C18 C19 -179.75(18) . . . . ?
F10 C39 C38 F9 -1.1(2) . . . . ?
C34 C39 C38 F9 178.39(15) . . . . ?
F10 C39 C38 C37 -179.94(15) . . . . ?
C34 C39 C38 C37 -0.4(3) . . . . ?
C4 C9 C8 C7 -0.4(3) . . . . ?
C13 C9 C8 C7 -178.16(17) . . . . ?
F15 C45 C44 F14 0.5(3) . . . . ?
C40 C45 C44 F14 179.25(17) . . . . ?
F15 C45 C44 C43 -179.91(18) . . . . ?
C40 C45 C44 C43 -1.2(3) . . . . ?
F15 C45 C40 C41 179.53(17) . . . . ?
C44 C45 C40 C41 0.9(3) . . . . ?
F15 C45 C40 B1 1.9(3) . . . . ?
C44 C45 C40 B1 -176.72(18) . . . . ?
C9 C8 C7 C6 1.7(3) . . . . ?
C18 C17 C22 C24 77.7(3) . . . . ?
C16 C17 C22 C24 -101.2(2) . . . . ?
C18 C17 C22 C23 -45.9(3) . . . . ?
C16 C17 C22 C23 135.2(2) . . . . ?
C8 C7 C6 C5 -0.5(3) . . . . ?
C4 C5 C6 C7 -1.8(2) . . . . ?
C10 C5 C6 C7 175.42(16) . . . . ?
F9 C38 C37 F8 -0.3(3) . . . . ?
C39 C38 C37 F8 178.47(16) . . . . ?
F9 C38 C37 C36 -179.65(17) . . . . ?
C39 C38 C37 C36 -0.8(3) . . . . ?
C45 C40 C41 F11 -176.87(17) . . . . ?
B1 C40 C41 F11 0.9(3) . . . . ?
C45 C40 C41 C42 1.4(3) . . . . ?
B1 C40 C41 C42 179.11(19) . . . . ?
C39 C34 C35 F6 179.34(16) . . . . ?
B1 C34 C35 F6 -4.1(3) . . . . ?
C39 C34 C35 C36 0.0(3) . . . . ?
B1 C34 C35 C36 176.50(18) . . . . ?
F6 C35 C36 F7 -0.5(3) . . . . ?
C34 C35 C36 F7 178.94(19) . . . . ?
F6 C35 C36 C37 179.44(18) . . . . ?
C34 C35 C36 C37 -1.2(3) . . . . ?
F8 C37 C36 F7 2.2(3) . . . . ?
C38 C37 C36 F7 -178.53(18) . . . . ?
F8 C37 C36 C35 -177.74(18) . . . . ?
C38 C37 C36 C35 1.6(3) . . . . ?
F14 C44 C43 F13 -0.2(3) . . . . ?
C45 C44 C43 F13 -179.79(18) . . . . ?
F14 C44 C43 C42 178.82(19) . . . . ?
C45 C44 C43 C42 -0.8(3) . . . . ?
C45 C40 B1 C2 -18.4(2) . . . . ?
C41 C40 B1 C2 164.17(17) . . . . ?
C45 C40 B1 C34 93.3(2) . . . . ?
C41 C40 B1 C34 -84.1(2) . . . . ?
C45 C40 B1 C28A -140.3(2) . . . . ?
C41 C40 B1 C28A 42.3(2) . . . . ?
C45 C40 B1 C28 -147.76(19) . . . . ?
C41 C40 B1 C28 34.8(2) . . . . ?
C3 C2 B1 C40 85.8(2) . . . . ?
N1 C2 B1 C40 -91.2(2) . . . . ?
C3 C2 B1 C34 -30.7(2) . . . . ?
N1 C2 B1 C34 152.30(18) . . . . ?
C3 C2 B1 C28A -162.5(2) . . . . ?
N1 C2 B1 C28A 20.5(3) . . . . ?
C3 C2 B1 C28 -145.65(19) . . . . ?
N1 C2 B1 C28 37.4(3) . . . . ?
C39 C34 B1 C40 5.7(2) . . . . ?
C35 C34 B1 C40 -170.30(16) . . . . ?
C39 C34 B1 C2 122.83(18) . . . . ?
C35 C34 B1 C2 -53.2(2) . . . . ?
C39 C34 B1 C28A -107.9(2) . . . . ?
C35 C34 B1 C28A 76.1(3) . . . . ?
C39 C34 B1 C28 -116.9(2) . . . . ?
C35 C34 B1 C28 67.1(2) . . . . ?
F13 C43 C42 F12 3.2(3) . . . . ?
C44 C43 C42 F12 -175.8(2) . . . . ?
F13 C43 C42 C41 -178.1(2) . . . . ?
C44 C43 C42 C41 2.9(3) . . . . ?
F11 C41 C42 F12 -6.4(3) . . . . ?
C40 C41 C42 F12 175.3(2) . . . . ?
F11 C41 C42 C43 175.0(2) . . . . ?
C40 C41 C42 C43 -3.3(3) . . . . ?
F5A C33A C28A C29A 174.1(5) . . . . ?
C32A C33A C28A C29A 0.0 . . . . ?
F5A C33A C28A B1 -5.8(4) . . . . ?
C32A C33A C28A B1 -179.9(3) . . . . ?
C40 B1 C28A C29A -131.6(2) . . . . ?
C2 B1 C28A C29A 110.3(2) . . . . ?
C34 B1 C28A C29A -12.5(3) . . . . ?
C40 B1 C28A C33A 48.3(2) . . . . ?
C2 B1 C28A C33A -69.8(3) . . . . ?
C34 B1 C28A C33A 167.37(19) . . . . ?
C33A C28A C29A F1A -176.3(5) . . . . ?
B1 C28A C29A F1A 3.6(5) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
B1 C28A C29A C30A 179.9(3) . . . . ?
F1A C29A C30A F2A -0.3(5) . . . . ?
C28A C29A C30A F2A -177.0(4) . . . . ?
F1A C29A C30A C31A 176.7(5) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
F2A C30A C31A F3A -3.0(5) . . . . ?
C29A C30A C31A F3A 179.9(4) . . . . ?
F2A C30A C31A C32A 177.1(4) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
F3A C31A C32A F4A 2.1(5) . . . . ?
C30A C31A C32A F4A -178.0(4) . . . . ?
F3A C31A C32A C33A -179.9(4) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
F5A C33A C32A F4A 3.6(5) . . . . ?
C28A C33A C32A F4A 178.0(4) . . . . ?
F5A C33A C32A C31A -174.4(4) . . . . ?
C28A C33A C32A C31A 0.0 . . . . ?
C40 B1 C28 C29 -124.00(18) . . . . ?
C2 B1 C28 C29 108.68(19) . . . . ?
C34 B1 C28 C29 -3.4(2) . . . . ?
C40 B1 C28 C33 48.8(2) . . . . ?
C2 B1 C28 C33 -78.5(2) . . . . ?
C34 B1 C28 C33 169.36(15) . . . . ?
C33 C28 C29 F1 -179.3(5) . . . . ?
B1 C28 C29 F1 -7.0(5) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
B1 C28 C29 C30 172.4(2) . . . . ?
F1 C29 C30 F2 2.9(5) . . . . ?
C28 C29 C30 F2 -176.5(3) . . . . ?
F1 C29 C30 C31 179.4(4) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
F2 C30 C31 F3 -4.9(4) . . . . ?
C29 C30 C31 F3 178.6(3) . . . . ?
F2 C30 C31 C32 176.5(3) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
F3 C31 C32 F4 -0.8(3) . . . . ?
C30 C31 C32 F4 177.8(3) . . . . ?
F3 C31 C32 C33 -178.6(3) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
F4 C32 C33 F5 8.9(4) . . . . ?
C31 C32 C33 F5 -173.4(3) . . . . ?
F4 C32 C33 C28 -177.8(3) . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C29 C28 C33 F5 172.8(3) . . . . ?
B1 C28 C33 F5 -0.5(3) . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
B1 C28 C33 C32 -173.3(2) . . . . ?
C8 C9 C13 C15 57.5(8) . . . . ?
C4 C9 C13 C15 -120.1(8) . . . . ?
C8 C9 C13 C14 -77.8(2) . . . . ?
C4 C9 C13 C14 104.6(2) . . . . ?
C8 C9 C13 C15A 35.1(8) . . . . ?
C4 C9 C13 C15A -142.4(8) . . . . ?
