#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:24:07 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705046.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_7705046
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_sum            'C57 H65 B F15 Li N2 O3 Se'
_chemical_formula_weight         1207.82
_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                94.150(2)
_cell_angle_beta                 90.650(2)
_cell_angle_gamma                113.000(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6670(4)
_cell_length_b                   14.6160(4)
_cell_length_c                   16.7800(4)
_cell_measurement_reflns_used    45396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3490
_cell_measurement_theta_min      2.7230
_cell_volume                     2849.54(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            253747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         31.088
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.301
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         16941
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0784P)²+4.4206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13695
_reflns_number_total             16941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02392b3.cif
_cod_data_source_block           ph32ph
_cod_depositor_comments
'Adding full bibliography for 7705040--7705050.cif.'
_cod_database_code               7705046
_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   0.692
_shelx_estimated_absorpt_t_max   0.805
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 0.13580(2) 0.33447(2) 0.22386(2) 0.02554(7) Uani 1 1 d . . . . .
F5 F 0.25849(13) 0.76604(11) 0.29320(9) 0.0312(3) Uani 1 1 d . . . . .
F6 F 0.66922(12) 0.85396(11) 0.16172(9) 0.0290(3) Uani 1 1 d . . . . .
F15 F 0.33772(14) 0.66862(12) 0.10021(9) 0.0339(3) Uani 1 1 d . . . . .
F7 F 0.87445(13) 0.85228(12) 0.16487(11) 0.0389(4) Uani 1 1 d . . . . .
F10 F 0.56651(14) 0.63090(14) 0.36735(12) 0.0469(5) Uani 1 1 d . . . . .
F11 F 0.56105(15) 0.94941(12) 0.27596(11) 0.0402(4) Uani 1 1 d . . . . .
F1 F 0.61148(16) 0.81818(16) 0.42578(11) 0.0510(5) Uani 1 1 d . . . . .
F14 F 0.30830(18) 0.78859(18) 0.00126(12) 0.0555(5) Uani 1 1 d . . . . .
F8 F 0.93523(14) 0.74536(14) 0.26982(16) 0.0553(6) Uani 1 1 d . . . . .
F4 F 0.20065(19) 0.85012(15) 0.42044(13) 0.0544(5) Uani 1 1 d . . . . .
N1 N 0.28526(15) 0.54159(14) 0.25899(10) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.36235(16) 0.45995(15) 0.18369(11) 0.0208(3) Uani 1 1 d . . . . .
F12 F 0.5287(2) 1.06836(14) 0.17490(15) 0.0599(6) Uani 1 1 d . . . . .
F9 F 0.77564(16) 0.63347(17) 0.37042(17) 0.0657(7) Uani 1 1 d . . . . .
F13 F 0.3984(2) 0.99034(18) 0.03672(15) 0.0645(7) Uani 1 1 d . . . . .
F2 F 0.5511(2) 0.90165(17) 0.55084(12) 0.0657(7) Uani 1 1 d . . . . .
F3 F 0.3459(2) 0.92039(16) 0.55191(13) 0.0688(7) Uani 1 1 d . . . . .
C1 C 0.26678(18) 0.44951(16) 0.22340(12) 0.0193(4) Uani 1 1 d . . . . .
C9 C 0.09949(19) 0.55733(18) 0.26450(14) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.39564(18) 0.61244(17) 0.24270(13) 0.0199(4) Uani 1 1 d . . . . .
C4 C 0.19591(18) 0.55596(16) 0.30532(13) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.2066(2) 0.56174(17) 0.38899(13) 0.0239(4) Uani 1 1 d . . . . .
C10 C 0.3089(2) 0.5537(2) 0.43111(14) 0.0284(5) Uani 1 1 d . . . . .
H10 H 0.378076 0.588824 0.400116 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4408(2) 0.33209(18) 0.16131(14) 0.0249(4) Uani 1 1 d . . . . .
C16 C 0.37809(19) 0.38378(18) 0.13185(13) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.4923(2) 0.35335(19) 0.24636(14) 0.0269(5) Uani 1 1 d . . . . .
H22 H 0.466510 0.403150 0.274604 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6030(2) 0.74340(18) 0.26584(16) 0.0274(5) Uani 1 1 d . . . . .
C3 C 0.44028(18) 0.55781(17) 0.19562(13) 0.0219(4) Uani 1 1 d . . . . .
H3 H 0.514288 0.583262 0.174072 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1180(2) 0.5723(2) 0.43216(15) 0.0310(5) Uani 1 1 d . . . . .
H6 H 0.123103 0.577171 0.488951 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3333(2) 0.79434(19) 0.35645(16) 0.0308(5) Uani 1 1 d . . . . .
C7 C 0.0227(2) 0.5757(2) 0.39344(17) 0.0338(6) Uani 1 1 d . . . . .
H7 H -0.036403 0.583652 0.423792 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4560(2) 0.2600(2) 0.10922(15) 0.0308(5) Uani 1 1 d . . . . .
H18 H 0.499054 0.224266 0.127095 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4358(2) 0.77996(18) 0.35124(15) 0.0276(5) Uani 1 1 d . . . . .
C40 C 0.4466(2) 0.80145(19) 0.19659(15) 0.0266(5) Uani 1 1 d . . . . .
C14 C 0.0934(2) 0.6510(2) 0.14527(17) 0.0337(5) Uani 1 1 d . . . . .
H14A H 0.027066 0.664663 0.162798 0.051 Uiso 1 1 calc R U . . .
H14B H 0.094378 0.647679 0.086755 0.051 Uiso 1 1 calc R U . . .
H14C H 0.164145 0.704395 0.167948 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0848(2) 0.5511(2) 0.17390(15) 0.0273(5) Uani 1 1 d . . . . .
H13 H 0.148438 0.535257 0.150336 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3864(2) 0.7669(2) 0.12411(16) 0.0300(5) Uani 1 1 d . . . . .
C35 C 0.6879(2) 0.79710(17) 0.21560(15) 0.0258(4) Uani 1 1 d . . . . .
C8 C 0.0132(2) 0.5676(2) 0.31094(16) 0.0301(5) Uani 1 1 d . . . . .
H8 H -0.053332 0.569012 0.285232 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4092(3) 0.2397(2) 0.03163(15) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.418693 0.189118 -0.002695 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5064(2) 0.8199(2) 0.42016(17) 0.0374(6) Uani 1 1 d . . . . .
C21 C 0.3315(2) 0.3661(2) 0.05339(14) 0.0282(5) Uani 1 1 d . . . . .
C25 C 0.2672(2) 0.4255(2) 0.02138(14) 0.0343(6) Uani 1 1 d . . . . .
H25 H 0.262664 0.472433 0.066363 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3327(3) 0.6024(2) 0.51689(15) 0.0393(6) Uani 1 1 d . . . . .
H11A H 0.336099 0.670640 0.517351 0.059 Uiso 1 1 calc R U . . .
H11B H 0.406082 0.604133 0.537638 0.059 Uiso 1 1 calc R U . . .
H11C H 0.271003 0.563763 0.550586 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3486(2) 0.2930(2) 0.00403(15) 0.0352(6) Uani 1 1 d . . . . .
H20 H 0.318289 0.279351 -0.049563 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0294(2) 0.4685(2) 0.14247(18) 0.0369(6) Uani 1 1 d . . . . .
H15A H -0.035441 0.404869 0.161507 0.055 Uiso 1 1 calc R U . . .
H15B H -0.032455 0.463156 0.083867 0.055 Uiso 1 1 calc R U . . .
H15C H -0.093194 0.484666 0.161980 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7978(2) 0.79747(19) 0.21550(18) 0.0314(5) Uani 1 1 d . . . . .
C32 C 0.3018(3) 0.8403(2) 0.42172(19) 0.0408(6) Uani 1 1 d . . . . .
C39 C 0.6394(2) 0.6881(2) 0.3158(2) 0.0377(6) Uani 1 1 d . . . . .
C37 C 0.8286(2) 0.7433(2) 0.2679(2) 0.0405(7) Uani 1 1 d . . . . .
C44 C 0.3695(3) 0.8287(3) 0.06992(18) 0.0407(7) Uani 1 1 d . . . . .
C12 C 0.2946(3) 0.4449(2) 0.43178(17) 0.0375(6) Uani 1 1 d . . . . .
H12A H 0.226895 0.408340 0.461508 0.056 Uiso 1 1 calc R U . . .
H12B H 0.362959 0.442120 0.457549 0.056 Uiso 1 1 calc R U . . .
H12C H 0.284814 0.414659 0.376713 0.056 Uiso 1 1 calc R U . . .
C41 C 0.4938(2) 0.9053(2) 0.21019(18) 0.0332(5) Uani 1 1 d . . . . .
C38 C 0.7478(2) 0.6873(2) 0.3184(2) 0.0443(8) Uani 1 1 d . . . . .
C43 C 0.4161(3) 0.9302(3) 0.0876(2) 0.0453(8) Uani 1 1 d . . . . .
B1 B 0.4672(2) 0.73322(19) 0.26539(16) 0.0226(5) Uani 1 1 d . . . . .
C42 C 0.4796(3) 0.9691(2) 0.1578(2) 0.0426(7) Uani 1 1 d . . . . .
C30 C 0.4768(3) 0.8659(2) 0.48695(18) 0.0477(8) Uani 1 1 d . . . . .
C23 C 0.4486(4) 0.2604(3) 0.29091(19) 0.0597(11) Uani 1 1 d . . . . .
H23A H 0.364437 0.231806 0.288097 0.090 Uiso 1 1 calc R U . . .
H23B H 0.476221 0.277431 0.346985 0.090 Uiso 1 1 calc R U . . .
H23C H 0.476658 0.211661 0.266579 0.090 Uiso 1 1 calc R U . . .
C31 C 0.3743(3) 0.8757(2) 0.48776(19) 0.0484(8) Uani 1 1 d . . . . .
C27 C 0.1447(3) 0.3580(3) -0.0070(2) 0.0529(9) Uani 1 1 d . . . . .
H27A H 0.146463 0.312308 -0.052154 0.079 Uiso 1 1 calc R U . . .
H27B H 0.104177 0.398843 -0.023800 0.079 Uiso 1 1 calc R U . . .
H27C H 0.104747 0.319451 0.036890 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3314(3) 0.4879(3) -0.0448(2) 0.0516(9) Uani 1 1 d . . . . .
H26A H 0.409369 0.531185 -0.025060 0.077 Uiso 1 1 calc R U . . .
H26B H 0.290993 0.528900 -0.061527 0.077 Uiso 1 1 calc R U . . .
H26C H 0.335064 0.443702 -0.090547 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6220(3) 0.3986(4) 0.2481(2) 0.0674(13) Uani 1 1 d . . . . .
H24A H 0.649862 0.350836 0.221607 0.101 Uiso 1 1 calc R U . . .
H24B H 0.651935 0.414669 0.303662 0.101 Uiso 1 1 calc R U . . .
H24C H 0.648237 0.459621 0.219993 0.101 Uiso 1 1 calc R U . . .
Li1 Li 0.0616(6) 0.1572(4) 0.2797(5) 0.065(2) Uani 1 1 d . . . . .
O200 O 0.1446(3) 0.0755(3) 0.3151(2) 0.0389(8) Uani 0.609(3) 1 d . U P A 1
O300 O -0.0557(4) 0.1577(3) 0.3359(3) 0.0594(11) Uani 0.609(3) 1 d . U P A 1
O100 O 0.0188(4) 0.0954(4) 0.1604(3) 0.0607(11) Uani 0.609(3) 1 d . U P A 1
O1 O -0.1017(5) 0.1560(4) 0.2605(3) 0.0419(13) Uiso 0.391(3) 1 d . . P A 2
O2 O 0.1044(5) 0.0735(4) 0.2338(4) 0.0452(14) Uiso 0.391(3) 1 d . . P A 2
O3 O 0.0459(7) 0.1170(6) 0.4006(5) 0.0628(19) Uiso 0.391(3) 1 d . . P A 2
C203 C 0.1323(7) -0.0168(6) 0.2810(5) 0.0497(17) Uani 0.609(3) 1 d . U P A 1
H20A H 0.054232 -0.049038 0.255446 0.060 Uiso 0.609(3) 1 calc R U P A 1
H20B H 0.136218 -0.057613 0.324630 0.060 Uiso 0.609(3) 1 calc R U P A 1
C101 C 0.2431(7) -0.0220(7) 0.2546(5) 0.0415(17) Uiso 0.391(3) 1 d . . P A 2
H10A H 0.296521 0.028137 0.222546 0.062 Uiso 0.391(3) 1 calc R U P A 2
H10B H 0.228383 -0.088825 0.229732 0.062 Uiso 0.391(3) 1 calc R U P A 2
H10C H 0.276788 -0.014672 0.308705 0.062 Uiso 0.391(3) 1 calc R U P A 2
C202 C 0.2054(5) 0.0969(5) 0.3907(4) 0.0511(13) Uani 0.609(3) 1 d . U P A 1
H20C H 0.284775 0.101846 0.383136 0.061 Uiso 0.609(3) 1 calc R U P A 1
H20D H 0.167346 0.041851 0.425035 0.061 Uiso 0.609(3) 1 calc R U P A 1
C301 C -0.1557(7) 0.2725(6) 0.3318(5) 0.0651(17) Uani 0.609(3) 1 d . U P A 1
H30A H -0.125876 0.295263 0.279969 0.098 Uiso 0.609(3) 1 calc R U P A 1
H30B H -0.166494 0.326837 0.363727 0.098 Uiso 0.609(3) 1 calc R U P A 1
H30C H -0.229469 0.215409 0.323324 0.098 Uiso 0.609(3) 1 calc R U P A 1
C302 C -0.0722(7) 0.2422(6) 0.3751(5) 0.0658(18) Uani 0.609(3) 1 d . U P A 1
H30D H 0.002879 0.299562 0.381155 0.079 Uiso 0.609(3) 1 calc R U P A 1
H30E H -0.099394 0.225846 0.429391 0.079 Uiso 0.609(3) 1 calc R U P A 1
C303 C -0.1494(13) 0.0659(11) 0.3515(9) 0.134(5) Uani 0.609(3) 1 d . U P A 1
H30F H -0.206987 0.084272 0.380214 0.160 Uiso 0.609(3) 1 calc R U P A 1
H30G H -0.185755 0.032085 0.299035 0.160 Uiso 0.609(3) 1 calc R U P A 1
C304 C -0.1119(13) 0.1462(11) 0.0850(9) 0.081(4) Uiso 0.391(3) 1 d . . P A 2
H30H H -0.180523 0.139319 0.053341 0.121 Uiso 0.391(3) 1 calc R U P A 2
H30I H -0.070759 0.110849 0.055668 0.121 Uiso 0.391(3) 1 calc R U P A 2
H30J H -0.061751 0.216983 0.094686 0.121 Uiso 0.391(3) 1 calc R U P A 2
C102 C -0.0867(12) 0.0780(11) 0.1216(9) 0.131(4) Uani 0.609(3) 1 d . U P A 1
H10E H -0.071480 0.074324 0.064004 0.157 Uiso 0.609(3) 1 calc R U P A 1
H10F H -0.136460 0.009167 0.132829 0.157 Uiso 0.609(3) 1 calc R U P A 1
C1A C -0.1581(9) 0.0883(7) 0.1888(6) 0.052(2) Uiso 0.391(3) 1 d . . P A 2
H1AA H -0.242166 0.067069 0.192127 0.063 Uiso 0.391(3) 1 calc R U P A 2
H1AB H -0.140807 0.027906 0.189668 0.063 Uiso 0.391(3) 1 calc R U P A 2
C1B C -0.1637(9) 0.2177(8) 0.2922(6) 0.056(2) Uiso 0.391(3) 1 d . . P A 2
H1BA H -0.243642 0.173321 0.302017 0.067 Uiso 0.391(3) 1 calc R U P A 2
H1BB H -0.166465 0.262316 0.251282 0.067 Uiso 0.391(3) 1 calc R U P A 2
C1C C -0.1089(12) 0.2799(10) 0.3684(8) 0.070(3) Uiso 0.391(3) 1 d . . P A 2
H1CA H -0.096861 0.349519 0.362807 0.105 Uiso 0.391(3) 1 calc R U P A 2
H1CB H -0.034903 0.275615 0.379380 0.105 Uiso 0.391(3) 1 calc R U P A 2
H1CC H -0.159318 0.255082 0.412704 0.105 Uiso 0.391(3) 1 calc R U P A 2
C1D C -0.1590(10) 0.1300(9) 0.1273(8) 0.106(3) Uani 0.609(3) 1 d . U P A 1
H1DA H -0.230263 0.092333 0.095525 0.158 Uiso 0.609(3) 1 calc R U P A 1
H1DB H -0.120560 0.195672 0.107002 0.158 Uiso 0.609(3) 1 calc R U P A 1
H1DC H -0.176841 0.138364 0.183363 0.158 Uiso 0.609(3) 1 calc R U P A 1
C103 C 0.1136(8) 0.1103(7) 0.1075(6) 0.081(2) Uani 0.609(3) 1 d . U P A 1
H10G H 0.185661 0.137665 0.141069 0.098 Uiso 0.609(3) 1 calc R U P A 1
H10H H 0.115972 0.162269 0.072027 0.098 Uiso 0.609(3) 1 calc R U P A 1
C104 C 0.1143(13) 0.0229(11) 0.0560(9) 0.130(4) Uani 0.609(3) 1 d . U P A 1
H10I H 0.058128 0.007507 0.011171 0.195 Uiso 0.609(3) 1 calc R U P A 1
H10J H 0.094149 -0.034890 0.087633 0.195 Uiso 0.609(3) 1 calc R U P A 1
H10K H 0.190947 0.038776 0.035372 0.195 Uiso 0.609(3) 1 calc R U P A 1
C1E C 0.1357(9) 0.0846(8) 0.1510(6) 0.054(2) Uiso 0.391(3) 1 d . . P A 2
H1EA H 0.201434 0.148635 0.146140 0.064 Uiso 0.391(3) 1 calc R U P A 2
H1EB H 0.070223 0.082610 0.117149 0.064 Uiso 0.391(3) 1 calc R U P A 2
C204 C 0.2229(10) -0.0223(9) 0.2150(7) 0.096(3) Uani 0.609(3) 1 d . U P A 1
H20E H 0.235102 0.029737 0.178256 0.144 Uiso 0.609(3) 1 calc R U P A 1
H20F H 0.192207 -0.087871 0.184819 0.144 Uiso 0.609(3) 1 calc R U P A 1
H20G H 0.296074 -0.012026 0.242100 0.144 Uiso 0.609(3) 1 calc R U P A 1
C1F C 0.1674(14) -0.0013(12) 0.1267(10) 0.089(4) Uiso 0.391(3) 1 d . . P A 2
H10D H 0.188411 -0.026438 0.174394 0.133 Uiso 0.391(3) 1 calc R U P A 2
H1FA H 0.232821 0.020631 0.091856 0.133 Uiso 0.391(3) 1 calc R U P A 2
H1FB H 0.101958 -0.054543 0.097773 0.133 Uiso 0.391(3) 1 calc R U P A 2
C1G C 0.1348(10) -0.0077(9) 0.2586(8) 0.049(3) Uiso 0.391(3) 1 d . . P A 2
H1GA H 0.115814 -0.012295 0.315647 0.059 Uiso 0.391(3) 1 calc R U P A 2
H1GB H 0.077361 -0.068748 0.229828 0.059 Uiso 0.391(3) 1 calc R U P A 2
C1H C 0.1585(12) 0.1737(10) 0.4511(8) 0.066(3) Uiso 0.391(3) 1 d . . P A 2
H1HA H 0.195334 0.128448 0.465934 0.079 Uiso 0.391(3) 1 calc R U P A 2
H1HB H 0.213467 0.228458 0.422720 0.079 Uiso 0.391(3) 1 calc R U P A 2
C201 C -0.1352(9) -0.0137(8) 0.3550(7) 0.054(2) Uiso 0.391(3) 1 d . . P A 2
H20H H -0.112202 -0.053213 0.314436 0.081 Uiso 0.391(3) 1 calc R U P A 2
H20I H -0.144266 0.041911 0.330647 0.081 Uiso 0.391(3) 1 calc R U P A 2
H20J H -0.208241 -0.055958 0.376451 0.081 Uiso 0.391(3) 1 calc R U P A 2
C1I C -0.1296(8) -0.0047(7) 0.3942(6) 0.075(2) Uani 0.609(3) 1 d . U P A 1
H1IA H -0.065176 -0.017707 0.371838 0.113 Uiso 0.609(3) 1 calc R U P A 1
H1IB H -0.198528 -0.066711 0.390322 0.113 Uiso 0.609(3) 1 calc R U P A 1
H1IC H -0.111111 0.020803 0.450444 0.113 Uiso 0.609(3) 1 calc R U P A 1
C1J C -0.0362(16) 0.0301(14) 0.4277(12) 0.107(5) Uiso 0.391(3) 1 d . . P A 2
H1JA H -0.068906 0.045577 0.477688 0.129 Uiso 0.391(3) 1 calc R U P A 2
H1JB H -0.002022 -0.018638 0.437593 0.129 Uiso 0.391(3) 1 calc R U P A 2
C1K C 0.2083(8) 0.1934(6) 0.4312(5) 0.0649(18) Uani 0.609(3) 1 d . U P A 1
H1KA H 0.244279 0.247467 0.396629 0.097 Uiso 0.609(3) 1 calc R U P A 1
H1KB H 0.252824 0.208302 0.482121 0.097 Uiso 0.609(3) 1 calc R U P A 1
H1KC H 0.129841 0.187133 0.441259 0.097 Uiso 0.609(3) 1 calc R U P A 1
C1L C 0.120(2) 0.209(2) 0.5150(16) 0.165(10) Uiso 0.391(3) 1 d . . P A 2
H1LA H 0.067235 0.238687 0.497415 0.247 Uiso 0.391(3) 1 calc R U P A 2
H1LB H 0.184430 0.259277 0.546540 0.247 Uiso 0.391(3) 1 calc R U P A 2
H1LC H 0.078668 0.153870 0.547776 0.247 Uiso 0.391(3) 1 calc R U P A 2
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'
Li Li -0.0003 0.0001 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 Li1 140.67(15) . . ?
C1 N1 C2 111.22(17) . . ?
C1 N1 C4 119.62(18) . . ?
C2 N1 C4 129.16(18) . . ?
C1 N2 C3 109.28(18) . . ?
C1 N2 C16 125.74(19) . . ?
C3 N2 C16 124.81(18) . . ?
N2 C1 N1 106.02(18) . . ?
N2 C1 Se1 126.19(17) . . ?
N1 C1 Se1 127.71(15) . . ?
C8 C9 C4 117.1(2) . . ?
C8 C9 C13 118.6(2) . . ?
C4 C9 C13 124.3(2) . . ?
C3 C2 N1 103.29(19) . . ?
C3 C2 B1 121.57(19) . . ?
N1 C2 B1 135.11(19) . . ?
C9 C4 C5 122.8(2) . . ?
C9 C4 N1 118.59(19) . . ?
C5 C4 N1 118.51(19) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 C10 121.1(2) . . ?
C4 C5 C10 121.4(2) . . ?
C5 C10 C12 111.2(2) . . ?
C5 C10 C11 113.6(2) . . ?
C12 C10 C11 109.1(2) . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C22 120.4(2) . . ?
C16 C17 C22 122.2(2) . . ?
C17 C16 C21 122.9(2) . . ?
C17 C16 N2 118.9(2) . . ?
C21 C16 N2 118.2(2) . . ?
C23 C22 C24 111.0(3) . . ?
C23 C22 C17 111.0(2) . . ?
C24 C22 C17 111.8(2) . . ?
C35 C34 C39 112.7(2) . . ?
C35 C34 B1 126.9(2) . . ?
C39 C34 B1 120.2(2) . . ?
C2 C3 N2 110.18(19) . . ?
C7 C6 C5 120.9(2) . . ?
F5 C33 C32 115.0(3) . . ?
F5 C33 C28 119.4(2) . . ?
C32 C33 C28 125.4(3) . . ?
C8 C7 C6 120.4(2) . . ?
C19 C18 C17 121.0(2) . . ?
C29 C28 C33 111.7(2) . . ?
C29 C28 B1 128.0(2) . . ?
C33 C28 B1 119.9(2) . . ?
C45 C40 C41 113.8(2) . . ?
C45 C40 B1 126.9(2) . . ?
C41 C40 B1 119.3(2) . . ?
C9 C13 C14 111.3(2) . . ?
C9 C13 C15 112.1(2) . . ?
C14 C13 C15 109.5(2) . . ?
F15 C45 C40 121.7(2) . . ?
F15 C45 C44 114.4(3) . . ?
C40 C45 C44 123.9(3) . . ?
F6 C35 C36 113.9(2) . . ?
F6 C35 C34 122.0(2) . . ?
C36 C35 C34 124.1(2) . . ?
C7 C8 C9 121.2(2) . . ?
C20 C19 C18 120.2(2) . . ?
F1 C29 C30 114.7(3) . . ?
F1 C29 C28 121.1(3) . . ?
C30 C29 C28 124.2(3) . . ?
C20 C21 C16 117.4(2) . . ?
C20 C21 C25 120.4(2) . . ?
C16 C21 C25 122.2(2) . . ?
C26 C25 C21 111.3(2) . . ?
C26 C25 C27 110.9(3) . . ?
C21 C25 C27 111.5(3) . . ?
C19 C20 C21 121.1(2) . . ?
F7 C36 C37 120.1(2) . . ?
F7 C36 C35 119.9(2) . . ?
C37 C36 C35 120.0(2) . . ?
F4 C32 C31 119.8(3) . . ?
F4 C32 C33 120.6(3) . . ?
C31 C32 C33 119.6(3) . . ?
F10 C39 C38 115.0(2) . . ?
F10 C39 C34 119.9(2) . . ?
C38 C39 C34 125.1(3) . . ?
F8 C37 C36 120.4(3) . . ?
F8 C37 C38 120.9(3) . . ?
C36 C37 C38 118.7(2) . . ?
F14 C44 C43 120.6(3) . . ?
F14 C44 C45 119.9(3) . . ?
C43 C44 C45 119.5(3) . . ?
F11 C41 C42 115.8(3) . . ?
F11 C41 C40 120.1(2) . . ?
C42 C41 C40 124.0(3) . . ?
F9 C38 C39 120.7(3) . . ?
F9 C38 C37 120.0(3) . . ?
C39 C38 C37 119.4(3) . . ?
F13 C43 C42 120.7(3) . . ?
F13 C43 C44 120.1(3) . . ?
C42 C43 C44 119.3(3) . . ?
C2 B1 C40 112.39(19) . . ?
C2 B1 C34 101.99(18) . . ?
C40 B1 C34 109.60(18) . . ?
C2 B1 C28 116.08(18) . . ?
C40 B1 C28 104.67(19) . . ?
C34 B1 C28 112.21(19) . . ?
F12 C42 C43 120.0(3) . . ?
F12 C42 C41 120.4(3) . . ?
C43 C42 C41 119.5(3) . . ?
F2 C30 C31 119.9(3) . . ?
F2 C30 C29 119.5(4) . . ?
C31 C30 C29 120.5(3) . . ?
F3 C31 C30 120.6(3) . . ?
F3 C31 C32 120.8(4) . . ?
C30 C31 C32 118.6(3) . . ?
O300 Li1 O200 117.6(4) . . ?
O2 Li1 O1 122.9(4) . . ?
O300 Li1 O100 115.0(4) . . ?
O200 Li1 O100 99.2(4) . . ?
O2 Li1 O3 102.8(4) . . ?
O1 Li1 O3 98.7(4) . . ?
O2 Li1 Se1 116.5(5) . . ?
O300 Li1 Se1 101.9(3) . . ?
O200 Li1 Se1 131.5(3) . . ?
O1 Li1 Se1 85.3(3) . . ?
O100 Li1 Se1 87.6(3) . . ?
O3 Li1 Se1 130.1(4) . . ?
C203 O200 C202 110.8(5) . . ?
C203 O200 Li1 125.9(5) . . ?
C202 O200 Li1 121.9(4) . . ?
C302 O300 C303 110.3(8) . . ?
C302 O300 Li1 128.3(5) . . ?
C303 O300 Li1 121.3(7) . . ?
C102 O100 C103 115.0(8) . . ?
C102 O100 Li1 123.1(7) . . ?
C103 O100 Li1 116.9(5) . . ?
C1A O1 C1B 114.5(7) . . ?
C1A O1 Li1 109.4(6) . . ?
C1B O1 Li1 135.1(6) . . ?
C1E O2 C1G 105.8(7) . . ?
C1E O2 Li1 118.2(6) . . ?
C1G O2 Li1 135.5(7) . . ?
C1J O3 C1H 119.2(11) . . ?
C1J O3 Li1 126.0(10) . . ?
C1H O3 Li1 111.7(7) . . ?
O200 C203 C204 118.2(7) . . ?
O200 C202 C1K 110.4(5) . . ?
O300 C302 C301 114.2(7) . . ?
C1I C303 O300 120.5(11) . . ?
C1D C102 O100 131.8(12) . . ?
O1 C1A C304 115.1(8) . . ?
O1 C1B C1C 113.2(9) . . ?
O100 C103 C104 118.5(9) . . ?
O2 C1E C1F 105.5(9) . . ?
C101 C1G O2 130.8(10) . . ?
C1L C1H O3 101.1(15) . . ?
O3 C1J C201 104.7(13) . . ?
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 1.845(2) . ?
Se1 Li1 2.635(6) . ?
F5 C33 1.343(3) . ?
F6 C35 1.349(3) . ?
F15 C45 1.351(3) . ?
F7 C36 1.348(3) . ?
F10 C39 1.349(3) . ?
F11 C41 1.344(4) . ?
F1 C29 1.344(4) . ?
F14 C44 1.341(4) . ?
F8 C37 1.340(3) . ?
F4 C32 1.345(4) . ?
N1 C1 1.363(3) . ?
N1 C2 1.421(3) . ?
N1 C4 1.453(3) . ?
N2 C1 1.350(3) . ?
N2 C3 1.382(3) . ?
N2 C16 1.440(3) . ?
F12 C42 1.344(4) . ?
F9 C38 1.346(3) . ?
F13 C43 1.346(3) . ?
F2 C30 1.349(4) . ?
F3 C31 1.344(4) . ?
C9 C8 1.399(3) . ?
C9 C4 1.401(3) . ?
C9 C13 1.521(3) . ?
C2 C3 1.361(3) . ?
C2 B1 1.651(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.517(3) . ?
C10 C12 1.529(4) . ?
C10 C11 1.531(3) . ?
C17 C18 1.392(3) . ?
C17 C16 1.400(3) . ?
C17 C22 1.521(3) . ?
C16 C21 1.401(3) . ?
C22 C23 1.510(4) . ?
C22 C24 1.512(4) . ?
C34 C35 1.393(3) . ?
C34 C39 1.396(4) . ?
C34 B1 1.668(3) . ?
C6 C7 1.383(4) . ?
C33 C32 1.386(4) . ?
C33 C28 1.397(4) . ?
C7 C8 1.381(4) . ?
C18 C19 1.387(4) . ?
C28 C29 1.396(4) . ?
C28 B1 1.668(4) . ?
C40 C45 1.380(4) . ?
C40 C41 1.397(4) . ?
C40 B1 1.661(3) . ?
C14 C13 1.533(4) . ?
C13 C15 1.534(4) . ?
C45 C44 1.397(3) . ?
C35 C36 1.390(3) . ?
C19 C20 1.386(4) . ?
C29 C30 1.395(5) . ?
C21 C20 1.389(4) . ?
C21 C25 1.522(3) . ?
C25 C26 1.521(4) . ?
C25 C27 1.526(5) . ?
C36 C37 1.373(4) . ?
C32 C31 1.364(5) . ?
C39 C38 1.378(4) . ?
C37 C38 1.380(4) . ?
C44 C43 1.373(5) . ?
C41 C42 1.385(4) . ?
C43 C42 1.372(5) . ?
C30 C31 1.360(6) . ?
Li1 O2 1.666(10) . ?
Li1 O300 1.771(10) . ?
Li1 O200 1.988(7) . ?
Li1 O1 2.083(9) . ?
Li1 O100 2.110(10) . ?
Li1 O3 2.143(11) . ?
O200 C203 1.377(8) . ?
O200 C202 1.427(7) . ?
O300 C302 1.444(9) . ?
O300 C303 1.446(15) . ?
O100 C102 1.401(14) . ?
O100 C103 1.457(10) . ?
O1 C1A 1.480(11) . ?
O1 C1B 1.486(12) . ?
O2 C1E 1.451(12) . ?
O2 C1G 1.469(13) . ?
O3 C1J 1.40(2) . ?
O3 C1H 1.544(15) . ?
C203 C204 1.624(13) . ?
C101 C1G 1.468(15) . ?
C202 C1K 1.508(10) . ?
C301 C302 1.497(11) . ?
C303 C1I 1.395(16) . ?
C304 C1A 1.985(18) . ?
C102 C1D 1.401(17) . ?
C1B C1C 1.504(17) . ?
C103 C104 1.493(16) . ?
C1E C1F 1.493(18) . ?
C1H C1L 1.33(3) . ?
C201 C1J 1.64(2) . ?
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 0.8(2) . . . . ?
C16 N2 C1 N1 -174.63(19) . . . . ?
C3 N2 C1 Se1 177.86(15) . . . . ?
C16 N2 C1 Se1 2.4(3) . . . . ?
C2 N1 C1 N2 -0.8(2) . . . . ?
C4 N1 C1 N2 178.50(18) . . . . ?
C2 N1 C1 Se1 -177.76(15) . . . . ?
C4 N1 C1 Se1 1.5(3) . . . . ?
Li1 Se1 C1 N2 71.0(4) . . . . ?
Li1 Se1 C1 N1 -112.6(4) . . . . ?
C1 N1 C2 C3 0.4(2) . . . . ?
C4 N1 C2 C3 -178.8(2) . . . . ?
C1 N1 C2 B1 178.3(2) . . . . ?
C4 N1 C2 B1 -0.9(4) . . . . ?
C8 C9 C4 C5 1.7(3) . . . . ?
C13 C9 C4 C5 -180.0(2) . . . . ?
C8 C9 C4 N1 177.7(2) . . . . ?
C13 C9 C4 N1 -4.0(3) . . . . ?
C1 N1 C4 C9 -73.9(3) . . . . ?
C2 N1 C4 C9 105.2(3) . . . . ?
C1 N1 C4 C5 102.2(2) . . . . ?
C2 N1 C4 C5 -78.6(3) . . . . ?
C9 C4 C5 C6 -2.0(3) . . . . ?
N1 C4 C5 C6 -178.0(2) . . . . ?
C9 C4 C5 C10 176.2(2) . . . . ?
N1 C4 C5 C10 0.2(3) . . . . ?
C6 C5 C10 C12 98.0(3) . . . . ?
C4 C5 C10 C12 -80.1(3) . . . . ?
C6 C5 C10 C11 -25.6(3) . . . . ?
C4 C5 C10 C11 156.3(2) . . . . ?
C18 C17 C16 C21 -0.2(4) . . . . ?
C22 C17 C16 C21 179.1(2) . . . . ?
C18 C17 C16 N2 -179.0(2) . . . . ?
C22 C17 C16 N2 0.4(3) . . . . ?
C1 N2 C16 C17 -100.8(3) . . . . ?
C3 N2 C16 C17 84.4(3) . . . . ?
C1 N2 C16 C21 80.4(3) . . . . ?
C3 N2 C16 C21 -94.4(3) . . . . ?
C18 C17 C22 C23 -58.2(4) . . . . ?
C16 C17 C22 C23 122.4(3) . . . . ?
C18 C17 C22 C24 66.3(4) . . . . ?
C16 C17 C22 C24 -113.0(3) . . . . ?
N1 C2 C3 N2 0.1(2) . . . . ?
B1 C2 C3 N2 -178.11(18) . . . . ?
C1 N2 C3 C2 -0.6(2) . . . . ?
C16 N2 C3 C2 174.92(19) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C10 C5 C6 C7 -177.5(2) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C22 C17 C18 C19 179.8(3) . . . . ?
F5 C33 C28 C29 175.8(2) . . . . ?
C32 C33 C28 C29 -1.3(4) . . . . ?
F5 C33 C28 B1 3.0(3) . . . . ?
C32 C33 C28 B1 -174.1(2) . . . . ?
C8 C9 C13 C14 68.9(3) . . . . ?
C4 C9 C13 C14 -109.4(3) . . . . ?
C8 C9 C13 C15 -54.0(3) . . . . ?
C4 C9 C13 C15 127.6(2) . . . . ?
C41 C40 C45 F15 178.1(2) . . . . ?
B1 C40 C45 F15 -1.6(4) . . . . ?
C41 C40 C45 C44 -2.3(4) . . . . ?
B1 C40 C45 C44 178.0(2) . . . . ?
C39 C34 C35 F6 178.8(2) . . . . ?
B1 C34 C35 F6 4.1(4) . . . . ?
C39 C34 C35 C36 -1.0(4) . . . . ?
B1 C34 C35 C36 -175.6(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C4 C9 C8 C7 -0.2(4) . . . . ?
C13 C9 C8 C7 -178.6(2) . . . . ?
C17 C18 C19 C20 1.6(4) . . . . ?
C33 C28 C29 F1 -176.8(2) . . . . ?
B1 C28 C29 F1 -4.8(4) . . . . ?
C33 C28 C29 C30 1.8(4) . . . . ?
B1 C28 C29 C30 173.8(3) . . . . ?
C17 C16 C21 C20 0.6(4) . . . . ?
N2 C16 C21 C20 179.3(2) . . . . ?
C17 C16 C21 C25 -177.7(2) . . . . ?
N2 C16 C21 C25 1.0(4) . . . . ?
C20 C21 C25 C26 -63.7(4) . . . . ?
C16 C21 C25 C26 114.5(3) . . . . ?
C20 C21 C25 C27 60.8(3) . . . . ?
C16 C21 C25 C27 -121.0(3) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C16 C21 C20 C19 0.2(4) . . . . ?
C25 C21 C20 C19 178.5(3) . . . . ?
F6 C35 C36 F7 0.6(3) . . . . ?
C34 C35 C36 F7 -179.7(2) . . . . ?
F6 C35 C36 C37 179.5(2) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
F5 C33 C32 F4 2.8(4) . . . . ?
C28 C33 C32 F4 -179.9(3) . . . . ?
F5 C33 C32 C31 -177.2(3) . . . . ?
C28 C33 C32 C31 0.1(5) . . . . ?
C35 C34 C39 F10 -179.1(3) . . . . ?
B1 C34 C39 F10 -4.0(4) . . . . ?
C35 C34 C39 C38 1.8(5) . . . . ?
B1 C34 C39 C38 176.9(3) . . . . ?
F7 C36 C37 F8 0.8(4) . . . . ?
C35 C36 C37 F8 -178.1(3) . . . . ?
F7 C36 C37 C38 -179.4(3) . . . . ?
C35 C36 C37 C38 1.6(5) . . . . ?
F15 C45 C44 F14 0.5(4) . . . . ?
C40 C45 C44 F14 -179.0(2) . . . . ?
F15 C45 C44 C43 -179.3(2) . . . . ?
C40 C45 C44 C43 1.1(4) . . . . ?
C45 C40 C41 F11 -175.6(2) . . . . ?
B1 C40 C41 F11 4.2(3) . . . . ?
C45 C40 C41 C42 1.9(4) . . . . ?
B1 C40 C41 C42 -178.4(2) . . . . ?
F10 C39 C38 F9 -1.0(5) . . . . ?
C34 C39 C38 F9 178.1(3) . . . . ?
F10 C39 C38 C37 179.9(3) . . . . ?
C34 C39 C38 C37 -1.0(6) . . . . ?
F8 C37 C38 F9 -0.2(5) . . . . ?
C36 C37 C38 F9 -180.0(3) . . . . ?
F8 C37 C38 C39 178.9(3) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
F14 C44 C43 F13 1.6(4) . . . . ?
C45 C44 C43 F13 -178.6(2) . . . . ?
F14 C44 C43 C42 -179.1(3) . . . . ?
C45 C44 C43 C42 0.8(4) . . . . ?
C3 C2 B1 C40 86.4(2) . . . . ?
N1 C2 B1 C40 -91.2(3) . . . . ?
C3 C2 B1 C34 -30.9(3) . . . . ?
N1 C2 B1 C34 151.5(2) . . . . ?
C3 C2 B1 C28 -153.2(2) . . . . ?
N1 C2 B1 C28 29.3(3) . . . . ?
C45 C40 B1 C2 -5.5(3) . . . . ?
C41 C40 B1 C2 174.8(2) . . . . ?
C45 C40 B1 C34 107.2(3) . . . . ?
C41 C40 B1 C34 -72.5(3) . . . . ?
C45 C40 B1 C28 -132.3(2) . . . . ?
C41 C40 B1 C28 48.0(3) . . . . ?
C35 C34 B1 C2 117.2(3) . . . . ?
C39 C34 B1 C2 -57.1(3) . . . . ?
C35 C34 B1 C40 -2.1(3) . . . . ?
C39 C34 B1 C40 -176.4(3) . . . . ?
C35 C34 B1 C28 -117.9(3) . . . . ?
C39 C34 B1 C28 67.8(3) . . . . ?
C29 C28 B1 C2 113.6(3) . . . . ?
C33 C28 B1 C2 -74.9(3) . . . . ?
C29 C28 B1 C40 -121.9(3) . . . . ?
C33 C28 B1 C40 49.6(3) . . . . ?
C29 C28 B1 C34 -3.1(3) . . . . ?
C33 C28 B1 C34 168.4(2) . . . . ?
F13 C43 C42 F12 -2.6(4) . . . . ?
C44 C43 C42 F12 178.1(3) . . . . ?
F13 C43 C42 C41 178.1(3) . . . . ?
C44 C43 C42 C41 -1.2(4) . . . . ?
F11 C41 C42 F12 -1.9(4) . . . . ?
C40 C41 C42 F12 -179.5(2) . . . . ?
F11 C41 C42 C43 177.4(2) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
F1 C29 C30 F2 -1.7(4) . . . . ?
C28 C29 C30 F2 179.6(3) . . . . ?
F1 C29 C30 C31 177.7(3) . . . . ?
C28 C29 C30 C31 -1.0(5) . . . . ?
F2 C30 C31 F3 -0.3(5) . . . . ?
C29 C30 C31 F3 -179.7(3) . . . . ?
F2 C30 C31 C32 178.9(3) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
F4 C32 C31 F3 0.1(5) . . . . ?
C33 C32 C31 F3 -179.9(3) . . . . ?
F4 C32 C31 C30 -179.1(3) . . . . ?
C33 C32 C31 C30 0.9(5) . . . . ?
O200 Li1 O300 C302 122.9(6) . . . . ?
O100 Li1 O300 C302 -120.9(6) . . . . ?
Se1 Li1 O300 C302 -28.0(7) . . . . ?
O200 Li1 O300 C303 -53.9(9) . . . . ?
O100 Li1 O300 C303 62.3(9) . . . . ?
Se1 Li1 O300 C303 155.2(8) . . . . ?
O1 Li1 O2 C1E 77.0(8) . . . . ?
O3 Li1 O2 C1E -173.7(6) . . . . ?
Se1 Li1 O2 C1E -25.3(8) . . . . ?
O1 Li1 O2 C1G -112.8(9) . . . . ?
O3 Li1 O2 C1G -3.5(10) . . . . ?
Se1 Li1 O2 C1G 144.9(8) . . . . ?
C202 O200 C203 C204 -97.5(8) . . . . ?
Li1 O200 C203 C204 95.8(8) . . . . ?
C203 O200 C202 C1K -174.4(6) . . . . ?
Li1 O200 C202 C1K -7.1(7) . . . . ?
C303 O300 C302 C301 -79.3(9) . . . . ?
Li1 O300 C302 C301 103.6(7) . . . . ?
C302 O300 C303 C1I -116.2(13) . . . . ?
Li1 O300 C303 C1I 61.1(16) . . . . ?
C103 O100 C102 C1D -119.8(16) . . . . ?
Li1 O100 C102 C1D 34(2) . . . . ?
C1B O1 C1A C304 89.7(10) . . . . ?
Li1 O1 C1A C304 -80.6(8) . . . . ?
C1A O1 C1B C1C 175.7(9) . . . . ?
Li1 O1 C1B C1C -17.3(14) . . . . ?
C102 O100 C103 C104 -71.0(12) . . . . ?
Li1 O100 C103 C104 133.1(9) . . . . ?
C1G O2 C1E C1F 8.2(11) . . . . ?
Li1 O2 C1E C1F -178.9(8) . . . . ?
C1E O2 C1G C101 53.2(14) . . . . ?
Li1 O2 C1G C101 -117.8(12) . . . . ?
C1J O3 C1H C1L -68.6(19) . . . . ?
Li1 O3 C1H C1L 130.1(14) . . . . ?
C1H O3 C1J C201 -174.5(10) . . . . ?
Li1 O3 C1J C201 -16.1(18) . . . . ?
