#------------------------------------------------------------------------------
#$Date: 2020-12-06 16:52:11 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241363.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_7241363
loop_
_publ_author_name
'Brown, John T.'
'Zeller, Matthias'
'Rosokha, Sergiy V.'
_publ_section_title
;
 Effects of structural variations on π-dimer formation: long-distance
 multicenter bonding of cation-radicals of tetrathiafulvalene analogues.
;
_journal_issue                   43
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              25054
_journal_page_last               25065
_journal_paper_doi               10.1039/d0cp04891g
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         '2(C32 H12 B F24), 2(C10 H12 Se4), C H2 Cl2'
_chemical_formula_sum            'C85 H50 B2 Cl2 F48 Se8'
_chemical_formula_weight         2707.45
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.003(2)
_cell_angle_beta                 99.251(2)
_cell_angle_gamma                106.843(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8745(9)
_cell_length_b                   14.2009(8)
_cell_length_c                   26.1484(15)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2951
_cell_measurement_theta_min      2.3772
_cell_volume                     4840.1(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         2.300
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    3.212
_exptl_absorpt_correction_T_max  0.2092
_exptl_absorpt_correction_T_min  0.1182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.729
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1591
_refine_ls_number_reflns         24005
_refine_ls_number_restraints     1789
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0615P)²+5.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14691
_reflns_number_total             24005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp04891g2.cif
_cod_data_source_block           RS154B_0m
_cod_depositor_comments
'Adding full bibliography for 7241361--7241370.cif.'
_cod_database_code               7241363
_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   0.308
_shelx_estimated_absorpt_t_max   0.939
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
C1 C 0.6020(3) 0.1295(4) 0.50281(18) 0.0406(10) Uani 1 1 d . . . . .
C2 C 0.6221(3) 0.0480(4) 0.48163(19) 0.0444(11) Uani 1 1 d . . . . .
C3 C 0.6116(4) 0.3586(5) 0.6128(2) 0.0643(16) Uani 1 1 d . . . . .
H3A H 0.665076 0.419314 0.609402 0.096 Uiso 1 1 calc R U . . .
H3B H 0.634062 0.329101 0.643799 0.096 Uiso 1 1 calc R U . . .
H3C H 0.548441 0.374249 0.616074 0.096 Uiso 1 1 calc R U . . .
C4 C 0.5919(4) 0.2862(4) 0.5650(2) 0.0492(12) Uani 1 1 d . . . . .
C5 C 0.5422(4) 0.2947(4) 0.5177(2) 0.0476(12) Uani 1 1 d . . . . .
C6 C 0.4974(5) 0.3787(5) 0.5058(2) 0.0617(15) Uani 1 1 d . . . . .
H6A H 0.458302 0.365771 0.470152 0.093 Uiso 1 1 calc R U . . .
H6B H 0.552976 0.441055 0.509441 0.093 Uiso 1 1 calc R U . . .
H6C H 0.451956 0.383358 0.530314 0.093 Uiso 1 1 calc R U . . .
C7 C 0.7460(5) -0.1866(5) 0.4793(3) 0.076(2) Uani 1 1 d . . . . .
H7A H 0.730500 -0.236263 0.449271 0.115 Uiso 1 1 calc R U . . .
H7B H 0.721008 -0.218530 0.508963 0.115 Uiso 1 1 calc R U . . .
H7C H 0.820239 -0.155226 0.488474 0.115 Uiso 1 1 calc R U . . .
C8 C 0.6939(4) -0.1089(4) 0.4657(2) 0.0506(13) Uani 1 1 d . . . . .
C9 C 0.6473(4) -0.0989(4) 0.4175(2) 0.0540(13) Uani 1 1 d . . . . .
C10 C 0.6384(5) -0.1618(5) 0.3676(2) 0.0719(17) Uani 1 1 d . . . . .
H10A H 0.567194 -0.203170 0.356264 0.108 Uiso 1 1 calc R U . . .
H10B H 0.682889 -0.204054 0.373637 0.108 Uiso 1 1 calc R U . . .
H10C H 0.659209 -0.118941 0.340651 0.108 Uiso 1 1 calc R U . . .
C11 C 0.3644(4) 0.4728(4) 0.01401(19) 0.0507(13) Uani 1 1 d . . . . .
C12 C 0.3860(3) 0.3905(4) -0.00555(18) 0.0495(13) Uani 1 1 d . . . . .
C13 C 0.3213(6) 0.6721(6) 0.1245(3) 0.086(2) Uani 1 1 d . . . . .
H13A H 0.321974 0.739088 0.116934 0.129 Uiso 1 1 calc R U . . .
H13B H 0.380001 0.675623 0.151774 0.129 Uiso 1 1 calc R U . . .
H13C H 0.257655 0.638955 0.136323 0.129 Uiso 1 1 calc R U . . .
C14 C 0.3280(4) 0.6149(5) 0.0763(2) 0.0623(15) Uani 1 1 d . . . . .
C15 C 0.2939(4) 0.6315(5) 0.0266(2) 0.0607(15) Uani 1 1 d . . . . .
C16 C 0.2411(5) 0.7086(6) 0.0124(3) 0.083(2) Uani 1 1 d . . . . .
H16A H 0.254914 0.730408 -0.021378 0.125 Uiso 1 1 calc R U . . .
H16B H 0.267186 0.765409 0.039127 0.125 Uiso 1 1 calc R U . . .
H16C H 0.167096 0.679988 0.010239 0.125 Uiso 1 1 calc R U . . .
C17 C 0.4761(5) 0.1339(5) -0.0051(3) 0.0728(18) Uani 1 1 d . . . . .
H17A H 0.470844 0.091284 -0.036815 0.109 Uiso 1 1 calc R U . . .
H17B H 0.434434 0.095729 0.018071 0.109 Uiso 1 1 calc R U . . .
H17C H 0.547776 0.158571 0.012653 0.109 Uiso 1 1 calc R U . . .
C18 C 0.4378(4) 0.2204(4) -0.0194(2) 0.0558(14) Uani 1 1 d . . . . .
C19 C 0.4051(4) 0.2385(4) -0.06865(19) 0.0529(13) Uani 1 1 d . . . . .
C20 C 0.4018(5) 0.1765(5) -0.1181(2) 0.0690(17) Uani 1 1 d . . . . .
H20A H 0.418738 0.219719 -0.145465 0.103 Uiso 1 1 calc R U . . .
H20B H 0.332972 0.129839 -0.129322 0.103 Uiso 1 1 calc R U . . .
H20C H 0.451677 0.139748 -0.111549 0.103 Uiso 1 1 calc R U . . .
C21 C 1.0519(3) 0.5663(3) 0.38518(16) 0.0322(9) Uani 1 1 d . . . . .
C22 C 1.0676(3) 0.6401(3) 0.42518(16) 0.0351(9) Uani 1 1 d . . . . .
H22 H 1.044546 0.695696 0.418053 0.042 Uiso 1 1 calc R U . . .
C23 C 1.1166(3) 0.6353(3) 0.47607(16) 0.0371(10) Uani 1 1 d . . . . .
C24 C 1.1510(3) 0.5555(4) 0.48763(17) 0.0416(11) Uani 1 1 d . . . . .
H24 H 1.184549 0.551948 0.521820 0.050 Uiso 1 1 calc R U . . .
C25 C 1.1356(3) 0.4811(3) 0.44840(18) 0.0390(10) Uani 1 1 d . . . . .
C26 C 1.0870(3) 0.4859(3) 0.39805(16) 0.0346(9) Uani 1 1 d . . . . .
H26 H 1.077483 0.433407 0.371848 0.042 Uiso 1 1 calc R U . . .
C27 C 1.1306(4) 0.7157(4) 0.51827(18) 0.0469(11) Uani 1 1 d . . . . .
C28 C 1.1736(4) 0.3943(4) 0.4604(2) 0.0525(13) Uani 1 1 d D . . . .
C29 C 0.8684(3) 0.4914(3) 0.33128(15) 0.0317(9) Uani 1 1 d . . . . .
C30 C 0.8007(3) 0.5283(3) 0.35398(16) 0.0351(9) Uani 1 1 d . . . . .
H30 H 0.821354 0.596340 0.366751 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7050(3) 0.4697(3) 0.35856(17) 0.0377(10) Uani 1 1 d . . . . .
C32 C 0.6722(4) 0.3694(4) 0.34234(18) 0.0424(11) Uani 1 1 d . . . . .
H32 H 0.605924 0.329211 0.345521 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7384(3) 0.3297(3) 0.32151(17) 0.0379(10) Uani 1 1 d . . . . .
C34 C 0.8346(3) 0.3895(3) 0.31543(16) 0.0344(9) Uani 1 1 d . . . . .
H34 H 0.878250 0.360298 0.300193 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6334(7) 0.5116(6) 0.3807(3) 0.0580(14) Uani 0.732(7) 1 d D U P A 1
F7 F 0.5450(4) 0.4944(6) 0.3479(3) 0.094(2) Uani 0.732(7) 1 d D U P A 1
F8 F 0.6697(4) 0.6079(3) 0.3957(3) 0.0721(17) Uani 0.732(7) 1 d D U P A 1
F9 F 0.6049(6) 0.4687(5) 0.4226(3) 0.098(2) Uani 0.732(7) 1 d D U P A 1
C35B C 0.6330(16) 0.5230(14) 0.3777(7) 0.0580(14) Uani 0.268(7) 1 d D U P A 2
F7B F 0.5384(11) 0.4650(12) 0.3769(7) 0.073(4) Uani 0.268(7) 1 d D U P A 2
F8B F 0.6216(12) 0.5995(11) 0.3526(7) 0.080(4) Uani 0.268(7) 1 d D U P A 2
F9B F 0.6626(11) 0.5567(15) 0.4276(6) 0.089(4) Uani 0.268(7) 1 d D U P A 2
C36 C 0.7119(10) 0.2202(14) 0.3074(6) 0.0530(14) Uani 0.491(13) 1 d D U P B 1
F10 F 0.6166(8) 0.1732(6) 0.3121(6) 0.086(3) Uani 0.491(13) 1 d D U P B 1
F11 F 0.7221(11) 0.1971(15) 0.2593(4) 0.068(3) Uani 0.491(13) 1 d D U P B 1
F12 F 0.7694(9) 0.1778(7) 0.3385(4) 0.063(2) Uani 0.491(13) 1 d D U P B 1
C36B C 0.7002(9) 0.2222(13) 0.3025(5) 0.0530(14) Uani 0.509(13) 1 d D U P B 2
F10B F 0.6016(6) 0.1882(6) 0.2784(4) 0.068(2) Uani 0.509(13) 1 d D U P B 2
F11B F 0.7503(8) 0.1971(14) 0.2674(5) 0.063(3) Uani 0.509(13) 1 d D U P B 2
F12B F 0.7068(13) 0.1654(6) 0.3404(4) 0.093(3) Uani 0.509(13) 1 d D U P B 2
C37 C 1.0271(3) 0.5217(3) 0.27955(16) 0.0332(9) Uani 1 1 d . . . . .
C38 C 0.9646(3) 0.4951(3) 0.22974(16) 0.0382(10) Uani 1 1 d . . . . .
H38 H 0.895005 0.493994 0.225963 0.046 Uiso 1 1 calc R U . . .
C39 C 1.0005(4) 0.4705(4) 0.18621(17) 0.0456(11) Uani 1 1 d . . . . .
C40 C 1.1008(3) 0.4695(3) 0.18972(17) 0.0407(10) Uani 1 1 d . . . . .
H40 H 1.124977 0.451820 0.159768 0.049 Uiso 1 1 calc R U . . .
C41 C 1.1649(3) 0.4949(3) 0.23780(16) 0.0348(9) Uani 1 1 d . . . . .
C42 C 1.1286(3) 0.5211(3) 0.28163(16) 0.0342(9) Uani 1 1 d . . . . .
H42 H 1.174483 0.539187 0.314134 0.041 Uiso 1 1 calc R U . . .
C43 C 0.9341(9) 0.4329(9) 0.1331(6) 0.060(2) Uani 0.558(11) 1 d D U P C 1
F13 F 0.8380(5) 0.4337(10) 0.1340(3) 0.081(3) Uani 0.558(11) 1 d D U P C 1
F14 F 0.9250(7) 0.3401(6) 0.1155(3) 0.077(3) Uani 0.558(11) 1 d D U P C 1
F15 F 0.9634(15) 0.4875(16) 0.0956(9) 0.071(4) Uani 0.558(11) 1 d D U P C 1
C43B C 0.9271(11) 0.4591(10) 0.1347(8) 0.060(2) Uani 0.442(11) 1 d D U P C 2
F13B F 0.8620(7) 0.5135(10) 0.1323(3) 0.079(3) Uani 0.442(11) 1 d D U P C 2
F14B F 0.8687(10) 0.3664(9) 0.1236(4) 0.087(4) Uani 0.442(11) 1 d D U P C 2
F15B F 0.9807(18) 0.4836(19) 0.0974(10) 0.059(3) Uani 0.442(11) 1 d D U P C 2
C44 C 1.2748(3) 0.4996(4) 0.24284(18) 0.0413(10) Uani 1 1 d . . . . .
C45 C 0.9791(3) 0.6730(3) 0.31192(15) 0.0333(9) Uani 1 1 d . . . . .
C46 C 0.8930(3) 0.6886(3) 0.28285(17) 0.0384(10) Uani 1 1 d . . . . .
H46 H 0.831560 0.634892 0.274310 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8931(4) 0.7793(4) 0.26591(19) 0.0465(12) Uani 1 1 d . . . . .
C48 C 0.9799(4) 0.8599(4) 0.27760(18) 0.0501(13) Uani 1 1 d . . . . .
H48 H 0.979595 0.922188 0.266141 0.060 Uiso 1 1 calc R U . . .
C49 C 1.0674(4) 0.8478(3) 0.30643(17) 0.0427(11) Uani 1 1 d . . . . .
C50 C 1.0672(3) 0.7562(3) 0.32336(16) 0.0379(10) Uani 1 1 d . . . . .
H50 H 1.128194 0.749700 0.343176 0.045 Uiso 1 1 calc R U . . .
C51 C 0.7925(11) 0.7878(8) 0.2358(5) 0.0657(17) Uani 0.587(10) 1 d D U P D 1
F19 F 0.7738(8) 0.7395(9) 0.1891(4) 0.093(3) Uani 0.587(10) 1 d D U P D 1
F20 F 0.7112(5) 0.7472(8) 0.2572(3) 0.093(3) Uani 0.587(10) 1 d D U P D 1
F21 F 0.7924(7) 0.8788(5) 0.2310(5) 0.096(3) Uani 0.587(10) 1 d D U P D 1
C51B C 0.8044(15) 0.7918(11) 0.2314(6) 0.0657(17) Uani 0.413(10) 1 d D U P D 2
F19B F 0.7409(11) 0.7114(9) 0.2028(6) 0.082(4) Uani 0.413(10) 1 d D U P D 2
F20B F 0.7493(10) 0.8265(13) 0.2596(5) 0.101(4) Uani 0.413(10) 1 d D U P D 2
F21B F 0.8251(8) 0.8567(10) 0.1970(5) 0.090(3) Uani 0.413(10) 1 d D U P D 2
C52 C 1.1601(4) 0.9358(4) 0.3208(2) 0.0545(14) Uani 1 1 d . . . . .
C53 C 0.2300(3) 0.1386(3) 0.10073(16) 0.0343(9) Uani 1 1 d . . . . .
C54 C 0.2201(3) 0.0698(3) 0.05799(16) 0.0363(9) Uani 1 1 d . . . . .
H54 H 0.244416 0.014548 0.063616 0.044 Uiso 1 1 calc R U . . .
C55 C 0.1761(4) 0.0800(4) 0.00818(17) 0.0420(10) Uani 1 1 d . . . . .
C56 C 0.1378(3) 0.1584(4) -0.00211(17) 0.0429(11) Uani 1 1 d . . . . .
H56 H 0.106608 0.164444 -0.036373 0.051 Uiso 1 1 calc R U . . .
C57 C 0.1463(3) 0.2275(4) 0.03905(17) 0.0390(10) Uani 1 1 d . . . . .
C58 C 0.1921(3) 0.2183(3) 0.08958(17) 0.0367(10) Uani 1 1 d . . . . .
H58 H 0.197660 0.267294 0.117002 0.044 Uiso 1 1 calc R U . . .
C59 C 0.1627(7) 0.0000(9) -0.0368(5) 0.0568(14) Uani 0.660(12) 1 d D U P E 1
F25 F 0.1913(10) -0.0773(6) -0.0220(3) 0.100(3) Uani 0.660(12) 1 d D U P E 1
F26 F 0.0667(5) -0.0361(7) -0.0615(3) 0.088(2) Uani 0.660(12) 1 d D U P E 1
F27 F 0.2190(7) 0.0350(7) -0.0717(3) 0.085(3) Uani 0.660(12) 1 d D U P E 1
C59B C 0.1682(12) 0.0086(14) -0.0350(8) 0.0568(14) Uani 0.340(12) 1 d D U P E 2
F25B F 0.2481(11) -0.0262(14) -0.0310(6) 0.084(4) Uani 0.340(12) 1 d D U P E 2
F26B F 0.0882(14) -0.0690(11) -0.0384(7) 0.093(4) Uani 0.340(12) 1 d D U P E 2
F27B F 0.1652(16) 0.0422(12) -0.0810(5) 0.082(4) Uani 0.340(12) 1 d D U P E 2
C60 C 0.1005(4) 0.3091(4) 0.0292(2) 0.0493(13) Uani 1 1 d . . . . .
C61 C 0.2731(3) 0.0154(3) 0.17129(16) 0.0357(9) Uani 1 1 d . . . . .
C62 C 0.3461(4) -0.0121(4) 0.20621(17) 0.0442(11) Uani 1 1 d . . . . .
H62 H 0.410368 0.035607 0.219649 0.053 Uiso 1 1 calc R U . . .
C63 C 0.3271(5) -0.1067(4) 0.22159(19) 0.0557(14) Uani 1 1 d . . . . .
C64 C 0.2329(5) -0.1795(4) 0.20404(18) 0.0566(14) Uani 1 1 d . . . . .
H64 H 0.219326 -0.243666 0.215426 0.068 Uiso 1 1 calc R U . . .
C65 C 0.1601(4) -0.1538(4) 0.16927(18) 0.0468(12) Uani 1 1 d . . . . .
C66 C 0.1792(4) -0.0596(3) 0.15348(16) 0.0406(10) Uani 1 1 d . . . . .
H66 H 0.127260 -0.044862 0.129832 0.049 Uiso 1 1 calc R U . . .
C67 C 0.4091(6) -0.1314(5) 0.2583(2) 0.080(2) Uani 1 1 d . . . . .
C68 C 0.0603(5) -0.2303(4) 0.1480(2) 0.0618(16) Uani 1 1 d . . . . .
C69 C 0.2422(3) 0.1729(3) 0.20602(16) 0.0323(9) Uani 1 1 d . . . . .
C70 C 0.3018(3) 0.2037(3) 0.25648(16) 0.0337(9) Uani 1 1 d . . . . .
H70 H 0.372401 0.208194 0.261886 0.040 Uiso 1 1 calc R U . . .
C71 C 0.2603(3) 0.2278(3) 0.29839(17) 0.0386(10) Uani 1 1 d . . . . .
C72 C 0.1580(4) 0.2227(4) 0.29245(18) 0.0419(10) Uani 1 1 d . . . . .
H72 H 0.129713 0.239404 0.321122 0.050 Uiso 1 1 calc R U . . .
C73 C 0.0983(3) 0.1925(3) 0.24332(19) 0.0398(10) Uani 1 1 d . . . . .
C74 C 0.1385(3) 0.1673(3) 0.20145(16) 0.0346(9) Uani 1 1 d . . . . .
H74 H 0.094540 0.145567 0.168530 0.042 Uiso 1 1 calc R U . . .
C75 C 0.3258(4) 0.2581(4) 0.35115(19) 0.0519(13) Uani 1 1 d . . . . .
C76 C -0.0125(9) 0.1864(7) 0.2379(4) 0.0558(13) Uani 0.692(9) 1 d D U P F 1
F40 F -0.0438(4) 0.2240(7) 0.1955(3) 0.089(2) Uani 0.692(9) 1 d D U P F 1
F41 F -0.0714(4) 0.0945(4) 0.2339(4) 0.081(2) Uani 0.692(9) 1 d D U P F 1
F42 F -0.0336(5) 0.2347(7) 0.2767(3) 0.093(2) Uani 0.692(9) 1 d D U P F 1
C76B C -0.0158(18) 0.1752(12) 0.2347(6) 0.0558(13) Uani 0.308(9) 1 d D U P F 2
F40B F -0.0672(9) 0.1421(15) 0.1861(5) 0.087(4) Uani 0.308(9) 1 d D U P F 2
F41B F -0.0617(12) 0.1141(13) 0.2663(7) 0.080(4) Uani 0.308(9) 1 d D U P F 2
F42B F -0.0377(10) 0.2568(9) 0.2446(8) 0.071(3) Uani 0.308(9) 1 d D U P F 2
C77 C 0.4098(3) 0.1911(3) 0.16160(15) 0.0356(9) Uani 1 1 d . . . . .
C78 C 0.4773(3) 0.1448(4) 0.14420(17) 0.0456(11) Uani 1 1 d . . . . .
H78 H 0.451765 0.076831 0.131072 0.055 Uiso 1 1 calc R U . . .
C79 C 0.5795(3) 0.1947(5) 0.14552(19) 0.0505(13) Uani 1 1 d . . . . .
C80 C 0.6188(3) 0.2933(5) 0.16303(19) 0.0525(14) Uani 1 1 d . . . . .
H80 H 0.689097 0.327313 0.164191 0.063 Uiso 1 1 calc R U . . .
C81 C 0.5541(3) 0.3425(4) 0.17903(17) 0.0447(12) Uani 1 1 d . . . . .
C82 C 0.4510(3) 0.2923(3) 0.17874(16) 0.0363(9) Uani 1 1 d . . . . .
H82 H 0.408261 0.327236 0.190335 0.044 Uiso 1 1 calc R U . . .
C83 C 0.6461(9) 0.1263(10) 0.1316(4) 0.072(2) Uani 0.572(7) 1 d D U P G 1
F43 F 0.6009(10) 0.0660(10) 0.0876(3) 0.080(3) Uani 0.572(7) 1 d D U P G 1
F44 F 0.7341(6) 0.1816(7) 0.1226(5) 0.110(3) Uani 0.572(7) 1 d D U P G 1
F45 F 0.6635(6) 0.0688(6) 0.1663(2) 0.082(2) Uani 0.572(7) 1 d D U P G 1
C83B C 0.6499(11) 0.1535(13) 0.1261(6) 0.072(2) Uani 0.428(7) 1 d D U P G 2
F43B F 0.6074(14) 0.0610(12) 0.1069(6) 0.092(4) Uani 0.428(7) 1 d D U P G 2
F44B F 0.6884(8) 0.1952(8) 0.0852(4) 0.089(3) Uani 0.428(7) 1 d D U P G 2
F45B F 0.7371(7) 0.1712(11) 0.1584(4) 0.090(3) Uani 0.428(7) 1 d D U P G 2
C84 C 0.5970(9) 0.4490(11) 0.1944(4) 0.0542(15) Uani 0.578(9) 1 d D U P H 1
F46 F 0.6393(8) 0.5006(5) 0.1584(3) 0.084(2) Uani 0.578(9) 1 d D U P H 1
F47 F 0.6680(9) 0.4730(9) 0.2369(4) 0.097(4) Uani 0.578(9) 1 d D U P H 1
F48 F 0.5285(5) 0.4924(6) 0.2043(5) 0.087(3) Uani 0.578(9) 1 d D U P H 1
C84B C 0.5939(11) 0.4480(14) 0.2017(6) 0.0542(15) Uani 0.422(9) 1 d D U P H 2
F46B F 0.5679(11) 0.5074(8) 0.1689(5) 0.103(4) Uani 0.422(9) 1 d D U P H 2
F47B F 0.6940(8) 0.4787(13) 0.2181(6) 0.080(4) Uani 0.422(9) 1 d D U P H 2
F48B F 0.5548(9) 0.4710(7) 0.2428(5) 0.086(3) Uani 0.422(9) 1 d D U P H 2
B1 B 0.9829(3) 0.5630(4) 0.32703(17) 0.0310(10) Uani 1 1 d . . . . .
B2 B 0.2888(4) 0.1305(4) 0.15918(19) 0.0340(10) Uani 1 1 d . . . . .
F1 F 1.1268(4) 0.7990(3) 0.50126(14) 0.0975(15) Uani 1 1 d . . . . .
F2 F 1.0672(3) 0.6904(3) 0.55162(15) 0.0830(12) Uani 1 1 d . . . . .
F3 F 1.2238(3) 0.7392(3) 0.54876(14) 0.0840(12) Uani 1 1 d . . . . .
F4 F 1.1526(3) 0.3618(3) 0.50603(12) 0.0723(10) Uani 1 1 d D . . . .
F5 F 1.2759(2) 0.4184(3) 0.46533(15) 0.0744(10) Uani 1 1 d D . . . .
F6 F 1.1348(3) 0.3166(2) 0.42489(12) 0.0589(8) Uani 1 1 d D . . . .
F16 F 1.2929(3) 0.4495(3) 0.20297(14) 0.0818(12) Uani 1 1 d . . . . .
F17 F 1.3094(2) 0.4648(3) 0.28568(12) 0.0639(9) Uani 1 1 d . . . . .
F18 F 1.3363(2) 0.5913(2) 0.24514(15) 0.0682(9) Uani 1 1 d . . . . .
F22 F 1.2462(3) 0.9127(3) 0.33474(17) 0.0948(15) Uani 1 1 d . . . . .
F23 F 1.1766(3) 0.9922(2) 0.28240(12) 0.0631(9) Uani 1 1 d . . . . .
F24 F 1.1533(4) 0.9960(3) 0.36061(15) 0.1045(16) Uani 1 1 d . . . . .
F28 F -0.0006(2) 0.2789(3) 0.02372(18) 0.0829(12) Uani 1 1 d . . . . .
F29 F 0.1191(3) 0.3476(3) -0.01563(12) 0.0686(9) Uani 1 1 d . . . . .
F30 F 0.1370(3) 0.3863(2) 0.06607(13) 0.0630(8) Uani 1 1 d . . . . .
F31 F 0.3698(4) -0.2013(3) 0.28886(17) 0.1164(18) Uani 1 1 d . . . . .
F32 F 0.4668(4) -0.1687(4) 0.23425(18) 0.1200(19) Uani 1 1 d . . . . .
F33 F 0.4670(4) -0.0557(3) 0.29168(16) 0.1033(16) Uani 1 1 d . . . . .
F34 F 0.0286(3) -0.2963(3) 0.18034(15) 0.0933(14) Uani 1 1 d . . . . .
F35 F 0.0668(4) -0.2827(4) 0.10504(17) 0.1183(19) Uani 1 1 d . . . . .
F36 F -0.0160(3) -0.1944(3) 0.13393(19) 0.0993(15) Uani 1 1 d . . . . .
F37 F 0.4206(3) 0.2567(4) 0.35377(12) 0.0871(13) Uani 1 1 d . . . . .
F38 F 0.3344(3) 0.3519(3) 0.36931(13) 0.0857(12) Uani 1 1 d . . . . .
F39 F 0.2862(3) 0.2050(3) 0.38757(11) 0.0667(9) Uani 1 1 d . . . . .
Se1 Se 0.64399(4) 0.17886(4) 0.57228(2) 0.04627(14) Uani 1 1 d . . . . .
Se2 Se 0.53064(4) 0.20030(4) 0.46233(2) 0.04678(14) Uani 1 1 d . . . . .
Se3 Se 0.69426(4) -0.02230(4) 0.52220(2) 0.05084(15) Uani 1 1 d . . . . .
Se4 Se 0.58478(4) 0.00183(4) 0.41134(2) 0.04726(14) Uani 1 1 d . . . . .
Se5 Se 0.38728(4) 0.51285(5) 0.08485(2) 0.05745(17) Uani 1 1 d . . . . .
Se6 Se 0.30836(4) 0.55143(5) -0.02856(2) 0.05587(16) Uani 1 1 d . . . . .
Se7 Se 0.43814(4) 0.30831(5) 0.03648(2) 0.05341(16) Uani 1 1 d . . . . .
Se8 Se 0.35916(4) 0.34934(5) -0.07652(2) 0.05491(16) Uani 1 1 d . . . . .
C85 C 0.925(2) 1.070(2) 0.4296(8) 0.263(7) Uani 0.598(6) 1 d D U P I 1
H85A H 0.966162 1.140836 0.435248 0.316 Uiso 0.598(6) 1 calc R U P I 1
H85B H 0.866132 1.060907 0.447766 0.316 Uiso 0.598(6) 1 calc R U P I 1
Cl1 Cl 0.8845(6) 1.0323(7) 0.3651(4) 0.226(4) Uani 0.598(6) 1 d D U P I 1
Cl2 Cl 0.9975(9) 0.9978(12) 0.4514(5) 0.315(6) Uani 0.598(6) 1 d D U P I 1
C85B C 0.912(3) 0.9820(16) 0.3782(16) 0.254(7) Uani 0.402(6) 1 d D U P I 2
H85C H 0.842967 0.982586 0.382615 0.304 Uiso 0.402(6) 1 calc R U P I 2
H85D H 0.912743 0.969036 0.340702 0.304 Uiso 0.402(6) 1 calc R U P I 2
Cl1B Cl 1.0031(13) 1.0911(12) 0.4050(7) 0.281(6) Uani 0.402(6) 1 d D U P I 2
Cl2B Cl 0.9502(10) 0.8959(10) 0.4133(6) 0.215(5) Uani 0.402(6) 1 d D U P I 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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 C1 Se1 123.8(3) . . ?
C2 C1 Se2 121.6(3) . . ?
Se1 C1 Se2 114.6(3) . . ?
C1 C2 Se4 123.7(3) . . ?
C1 C2 Se3 121.5(4) . . ?
Se4 C2 Se3 114.7(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C3 124.8(5) . . ?
C5 C4 Se1 118.0(4) . . ?
C3 C4 Se1 117.1(4) . . ?
C4 C5 C6 123.8(5) . . ?
C4 C5 Se2 118.5(4) . . ?
C6 C5 Se2 117.6(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C7 125.9(6) . . ?
C9 C8 Se3 119.2(4) . . ?
C7 C8 Se3 114.9(4) . . ?
C8 C9 C10 126.8(5) . . ?
C8 C9 Se4 117.4(5) . . ?
C10 C9 Se4 115.7(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Se6 122.5(4) . . ?
C12 C11 Se5 122.9(4) . . ?
Se6 C11 Se5 114.6(3) . . ?
C11 C12 Se8 122.4(3) . . ?
C11 C12 Se7 123.2(4) . . ?
Se8 C12 Se7 114.3(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C13 125.0(6) . . ?
C15 C14 Se5 117.7(5) . . ?
C13 C14 Se5 117.3(5) . . ?
C14 C15 C16 124.9(6) . . ?
C14 C15 Se6 118.5(5) . . ?
C16 C15 Se6 116.6(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C17 125.4(6) . . ?
C19 C18 Se7 118.9(5) . . ?
C17 C18 Se7 115.8(4) . . ?
C18 C19 C20 125.7(6) . . ?
C18 C19 Se8 117.6(5) . . ?
C20 C19 Se8 116.7(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 116.4(4) . . ?
C22 C21 B1 123.2(4) . . ?
C26 C21 B1 119.9(4) . . ?
C21 C22 C23 122.1(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 C27 119.3(4) . . ?
C22 C23 C27 120.4(4) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 C28 118.9(4) . . ?
C26 C25 C28 119.9(5) . . ?
C25 C26 C21 121.5(4) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
F1 C27 F2 110.0(5) . . ?
F1 C27 F3 103.5(5) . . ?
F2 C27 F3 103.3(4) . . ?
F1 C27 C23 113.8(4) . . ?
F2 C27 C23 113.5(4) . . ?
F3 C27 C23 111.8(4) . . ?
F6 C28 F5 106.6(4) . . ?
F6 C28 F4 106.3(4) . . ?
F5 C28 F4 105.5(4) . . ?
F6 C28 C25 114.4(4) . . ?
F5 C28 C25 111.5(4) . . ?
F4 C28 C25 111.9(4) . . ?
C30 C29 C34 115.7(4) . . ?
C30 C29 B1 121.2(4) . . ?
C34 C29 B1 123.0(4) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 C32 121.4(4) . . ?
C30 C31 C35 121.2(5) . . ?
C32 C31 C35 117.5(5) . . ?
C30 C31 C35B 116.6(7) . . ?
C32 C31 C35B 121.7(7) . . ?
C33 C32 C31 117.9(4) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 C36B 117.1(6) . . ?
C34 C33 C36B 121.8(6) . . ?
C32 C33 C36 120.9(6) . . ?
C34 C33 C36 118.0(6) . . ?
C33 C34 C29 121.7(4) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
F8 C35 F7 108.3(8) . . ?
F8 C35 F9 105.8(8) . . ?
F7 C35 F9 103.0(8) . . ?
F8 C35 C31 114.5(7) . . ?
F7 C35 C31 112.0(7) . . ?
F9 C35 C31 112.4(7) . . ?
F9B C35B F7B 101.4(16) . . ?
F9B C35B F8B 106.2(18) . . ?
F7B C35B F8B 105.2(17) . . ?
F9B C35B C31 112.1(15) . . ?
F7B C35B C31 114.6(15) . . ?
F8B C35B C31 116.1(15) . . ?
F11 C36 F10 107.7(13) . . ?
F11 C36 F12 106.2(13) . . ?
F10 C36 F12 104.4(11) . . ?
F11 C36 C33 113.0(13) . . ?
F10 C36 C33 111.7(12) . . ?
F12 C36 C33 113.2(11) . . ?
F12B C36B F11B 106.8(14) . . ?
F12B C36B F10B 104.4(11) . . ?
F11B C36B F10B 103.3(11) . . ?
F12B C36B C33 112.6(11) . . ?
F11B C36B C33 113.2(12) . . ?
F10B C36B C33 115.7(11) . . ?
C42 C37 C38 115.0(4) . . ?
C42 C37 B1 125.4(4) . . ?
C38 C37 B1 119.2(4) . . ?
C39 C38 C37 122.6(4) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 C43 124.3(6) . . ?
C40 C39 C43 114.4(6) . . ?
C38 C39 C43B 115.0(7) . . ?
C40 C39 C43B 123.4(7) . . ?
C41 C40 C39 118.5(4) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 C44 120.2(4) . . ?
C42 C41 C44 119.4(4) . . ?
C41 C42 C37 122.7(4) . . ?
C41 C42 H42 118.7 . . ?
C37 C42 H42 118.7 . . ?
F15 C43 F14 105.6(13) . . ?
F15 C43 F13 105.3(13) . . ?
F14 C43 F13 105.0(10) . . ?
F15 C43 C39 114.1(14) . . ?
F14 C43 C39 115.9(10) . . ?
F13 C43 C39 110.0(10) . . ?
F14B C43B F15B 109.0(16) . . ?
F14B C43B F13B 105.5(12) . . ?
F15B C43B F13B 106.8(15) . . ?
F14B C43B C39 110.0(12) . . ?
F15B C43B C39 109.0(16) . . ?
F13B C43B C39 116.4(12) . . ?
F17 C44 F18 105.1(4) . . ?
F17 C44 F16 106.9(4) . . ?
F18 C44 F16 105.8(4) . . ?
F17 C44 C41 113.0(4) . . ?
F18 C44 C41 112.6(4) . . ?
F16 C44 C41 112.8(4) . . ?
C46 C45 C50 115.5(4) . . ?
C46 C45 B1 122.8(4) . . ?
C50 C45 B1 121.4(4) . . ?
C47 C46 C45 122.6(4) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C48 C47 C46 121.0(4) . . ?
C48 C47 C51B 117.2(7) . . ?
C46 C47 C51B 121.6(7) . . ?
C48 C47 C51 121.4(6) . . ?
C46 C47 C51 117.6(6) . . ?
C47 C48 C49 118.4(4) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 C52 118.4(4) . . ?
C50 C49 C52 121.0(4) . . ?
C49 C50 C45 121.9(4) . . ?
C49 C50 H50 119.0 . . ?
C45 C50 H50 119.0 . . ?
F21 C51 F19 109.1(12) . . ?
F21 C51 F20 105.2(11) . . ?
F19 C51 F20 105.8(11) . . ?
F21 C51 C47 113.8(9) . . ?
F19 C51 C47 108.6(10) . . ?
F20 C51 C47 114.0(9) . . ?
F20B C51B F21B 104.1(14) . . ?
F20B C51B F19B 106.4(15) . . ?
F21B C51B F19B 103.6(14) . . ?
F20B C51B C47 109.1(12) . . ?
F21B C51B C47 115.9(13) . . ?
F19B C51B C47 116.7(13) . . ?
F23 C52 F22 105.3(5) . . ?
F23 C52 F24 105.2(5) . . ?
F22 C52 F24 106.7(5) . . ?
F23 C52 C49 113.2(4) . . ?
F22 C52 C49 113.5(5) . . ?
F24 C52 C49 112.2(5) . . ?
C58 C53 C54 115.8(4) . . ?
C58 C53 B2 121.9(4) . . ?
C54 C53 B2 122.2(4) . . ?
C55 C54 C53 122.2(4) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C54 C55 C56 121.3(5) . . ?
C54 C55 C59B 120.8(8) . . ?
C56 C55 C59B 117.9(8) . . ?
C54 C55 C59 120.0(6) . . ?
C56 C55 C59 118.5(5) . . ?
C57 C56 C55 118.0(4) . . ?
C57 C56 H56 121.0 . . ?
C55 C56 H56 121.0 . . ?
C56 C57 C58 121.0(4) . . ?
C56 C57 C60 118.7(4) . . ?
C58 C57 C60 120.3(5) . . ?
C57 C58 C53 121.7(5) . . ?
C57 C58 H58 119.2 . . ?
C53 C58 H58 119.2 . . ?
F27 C59 F26 107.2(9) . . ?
F27 C59 F25 104.9(10) . . ?
F26 C59 F25 106.0(9) . . ?
F27 C59 C55 111.5(8) . . ?
F26 C59 C55 112.6(9) . . ?
F25 C59 C55 114.0(8) . . ?
F26B C59B F27B 107.4(17) . . ?
F26B C59B F25B 105.5(16) . . ?
F27B C59B F25B 102.7(15) . . ?
F26B C59B C55 112.1(14) . . ?
F27B C59B C55 115.4(15) . . ?
F25B C59B C55 112.9(14) . . ?
F28 C60 F30 108.1(5) . . ?
F28 C60 F29 104.7(4) . . ?
F30 C60 F29 104.9(4) . . ?
F28 C60 C57 112.5(4) . . ?
F30 C60 C57 113.9(4) . . ?
F29 C60 C57 112.0(5) . . ?
C62 C61 C66 115.4(4) . . ?
C62 C61 B2 122.2(4) . . ?
C66 C61 B2 121.8(4) . . ?
C63 C62 C61 122.1(5) . . ?
C63 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
C62 C63 C64 121.5(4) . . ?
C62 C63 C67 119.2(5) . . ?
C64 C63 C67 119.3(5) . . ?
C65 C64 C63 117.2(5) . . ?
C65 C64 H64 121.4 . . ?
C63 C64 H64 121.4 . . ?
C66 C65 C64 121.4(5) . . ?
C66 C65 C68 119.7(5) . . ?
C64 C65 C68 118.9(5) . . ?
C65 C66 C61 122.3(4) . . ?
C65 C66 H66 118.8 . . ?
C61 C66 H66 118.8 . . ?
F32 C67 F33 109.5(7) . . ?
F32 C67 F31 104.2(6) . . ?
F33 C67 F31 104.0(5) . . ?
F32 C67 C63 112.9(5) . . ?
F33 C67 C63 113.3(5) . . ?
F31 C67 C63 112.2(7) . . ?
F36 C68 F34 105.7(6) . . ?
F36 C68 F35 105.5(5) . . ?
F34 C68 F35 105.6(5) . . ?
F36 C68 C65 114.3(5) . . ?
F34 C68 C65 114.3(5) . . ?
F35 C68 C65 110.6(5) . . ?
C74 C69 C70 115.4(4) . . ?
C74 C69 B2 123.0(4) . . ?
C70 C69 B2 120.9(4) . . ?
C71 C70 C69 122.0(4) . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C72 C71 C70 121.1(4) . . ?
C72 C71 C75 118.8(4) . . ?
C70 C71 C75 120.1(4) . . ?
C71 C72 C73 117.7(4) . . ?
C71 C72 H72 121.1 . . ?
C73 C72 H72 121.1 . . ?
C74 C73 C72 121.6(4) . . ?
C74 C73 C76 121.5(5) . . ?
C72 C73 C76 116.8(5) . . ?
C74 C73 C76B 117.1(7) . . ?
C72 C73 C76B 120.9(7) . . ?
C73 C74 C69 122.1(4) . . ?
C73 C74 H74 119.0 . . ?
C69 C74 H74 119.0 . . ?
F37 C75 F39 108.3(4) . . ?
F37 C75 F38 104.7(5) . . ?
F39 C75 F38 102.9(4) . . ?
F37 C75 C71 114.8(4) . . ?
F39 C75 C71 112.9(4) . . ?
F38 C75 C71 112.4(4) . . ?
F42 C76 F41 107.2(9) . . ?
F42 C76 F40 105.7(8) . . ?
F41 C76 F40 106.4(9) . . ?
F42 C76 C73 114.0(8) . . ?
F41 C76 C73 111.7(7) . . ?
F40 C76 C73 111.3(7) . . ?
F42B C76B F41B 104.5(16) . . ?
F42B C76B F40B 103.5(16) . . ?
F41B C76B F40B 107.2(16) . . ?
F42B C76B C73 111.5(14) . . ?
F41B C76B C73 113.0(15) . . ?
F40B C76B C73 116.2(14) . . ?
C82 C77 C78 116.2(4) . . ?
C82 C77 B2 122.3(4) . . ?
C78 C77 B2 121.4(4) . . ?
C79 C78 C77 122.3(5) . . ?
C79 C78 H78 118.9 . . ?
C77 C78 H78 118.9 . . ?
C80 C79 C78 120.7(5) . . ?
C80 C79 C83B 114.3(8) . . ?
C78 C79 C83B 124.9(8) . . ?
C80 C79 C83 124.5(6) . . ?
C78 C79 C83 114.5(6) . . ?
C79 C80 C81 118.9(4) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 H80 120.6 . . ?
C80 C81 C82 120.9(5) . . ?
C80 C81 C84 117.4(6) . . ?
C82 C81 C84 121.6(6) . . ?
C80 C81 C84B 121.2(7) . . ?
C82 C81 C84B 117.7(7) . . ?
C81 C82 C77 121.0(4) . . ?
C81 C82 H82 119.5 . . ?
C77 C82 H82 119.5 . . ?
F45 C83 F44 108.6(11) . . ?
F45 C83 F43 105.2(10) . . ?
F44 C83 F43 105.9(12) . . ?
F45 C83 C79 115.6(9) . . ?
F44 C83 C79 109.5(10) . . ?
F43 C83 C79 111.5(10) . . ?
F45B C83B F43B 114.9(16) . . ?
F45B C83B F44B 97.4(11) . . ?
F43B C83B F44B 101.8(14) . . ?
F45B C83B C79 113.5(13) . . ?
F43B C83B C79 112.2(14) . . ?
F44B C83B C79 115.7(13) . . ?
F47 C84 F48 104.4(11) . . ?
F47 C84 F46 105.5(10) . . ?
F48 C84 F46 103.2(10) . . ?
F47 C84 C81 114.3(10) . . ?
F48 C84 C81 113.8(9) . . ?
F46 C84 C81 114.5(9) . . ?
F46B C84B F47B 109.6(15) . . ?
F46B C84B F48B 100.8(13) . . ?
F47B C84B F48B 104.6(13) . . ?
F46B C84B C81 111.8(12) . . ?
F47B C84B C81 113.5(14) . . ?
F48B C84B C81 115.7(12) . . ?
C37 B1 C29 111.9(3) . . ?
C37 B1 C45 103.6(3) . . ?
C29 B1 C45 111.1(3) . . ?
C37 B1 C21 113.8(3) . . ?
C29 B1 C21 103.7(3) . . ?
C45 B1 C21 113.0(3) . . ?
C69 B2 C53 113.4(3) . . ?
C69 B2 C61 101.9(3) . . ?
C53 B2 C61 112.3(4) . . ?
C69 B2 C77 111.9(4) . . ?
C53 B2 C77 105.8(3) . . ?
C61 B2 C77 111.7(3) . . ?
C1 Se1 C4 94.7(2) . . ?
C1 Se2 C5 94.2(2) . . ?
C2 Se3 C8 94.0(2) . . ?
C2 Se4 C9 94.7(2) . . ?
C11 Se5 C14 94.5(3) . . ?
C11 Se6 C15 94.4(3) . . ?
C12 Se7 C18 94.3(2) . . ?
C12 Se8 C19 94.9(2) . . ?
Cl2 C85 Cl1 104.8(12) . . ?
Cl2 C85 H85A 110.8 . . ?
Cl1 C85 H85A 110.8 . . ?
Cl2 C85 H85B 110.8 . . ?
Cl1 C85 H85B 110.8 . . ?
H85A C85 H85B 108.9 . . ?
Cl2B C85B Cl1B 102.8(15) . . ?
Cl2B C85B H85C 111.2 . . ?
Cl1B C85B H85C 111.2 . . ?
Cl2B C85B H85D 111.2 . . ?
Cl1B C85B H85D 111.2 . . ?
H85C C85B H85D 109.1 . . ?
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
C1 C2 1.376(7) . ?
C1 Se1 1.850(5) . ?
C1 Se2 1.861(4) . ?
C2 Se4 1.857(5) . ?
C2 Se3 1.864(4) . ?
C3 C4 1.511(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.347(7) . ?
C4 Se1 1.872(5) . ?
C5 C6 1.520(7) . ?
C5 Se2 1.875(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.511(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.356(7) . ?
C8 Se3 1.871(6) . ?
C9 C10 1.507(9) . ?
C9 Se4 1.877(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.381(8) . ?
C11 Se6 1.856(5) . ?
C11 Se5 1.858(5) . ?
C12 Se8 1.861(5) . ?
C12 Se7 1.861(5) . ?
C13 C14 1.492(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.367(8) . ?
C14 Se5 1.869(7) . ?
C15 C16 1.515(9) . ?
C15 Se6 1.861(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.515(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.358(7) . ?
C18 Se7 1.871(6) . ?
C19 C20 1.513(9) . ?
C19 Se8 1.870(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.386(6) . ?
C21 C26 1.401(6) . ?
C21 B1 1.652(6) . ?
C22 C23 1.408(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(7) . ?
C23 C27 1.493(7) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(6) . ?
C25 C28 1.504(7) . ?
C26 H26 0.9500 . ?
C27 F1 1.299(6) . ?
C27 F2 1.326(6) . ?
C27 F3 1.345(6) . ?
C28 F6 1.326(6) . ?
C28 F5 1.343(5) . ?
C28 F4 1.346(5) . ?
C29 C30 1.393(6) . ?
C29 C34 1.403(6) . ?
C29 B1 1.644(6) . ?
C30 C31 1.374(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(7) . ?
C31 C35 1.473(11) . ?
C31 C35B 1.54(3) . ?
C32 C33 1.373(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(6) . ?
C33 C36B 1.492(19) . ?
C33 C36 1.50(2) . ?
C34 H34 0.9500 . ?
C35 F8 1.326(9) . ?
C35 F7 1.327(9) . ?
C35 F9 1.342(9) . ?
C35B F9B 1.322(14) . ?
C35B F7B 1.328(14) . ?
C35B F8B 1.334(14) . ?
C36 F11 1.322(12) . ?
C36 F10 1.327(12) . ?
C36 F12 1.334(12) . ?
C36B F12B 1.320(12) . ?
C36B F11B 1.328(12) . ?
C36B F10B 1.346(11) . ?
C37 C42 1.402(6) . ?
C37 C38 1.410(5) . ?
C37 B1 1.624(7) . ?
C38 C39 1.381(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 C43 1.513(16) . ?
C39 C43B 1.52(2) . ?
C40 C41 1.382(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(6) . ?
C41 C44 1.491(6) . ?
C42 H42 0.9500 . ?
C43 F15 1.325(12) . ?
C43 F14 1.336(11) . ?
C43 F13 1.340(11) . ?
C43B F14B 1.318(12) . ?
C43B F15B 1.320(12) . ?
C43B F13B 1.345(13) . ?
C44 F17 1.323(5) . ?
C44 F18 1.327(6) . ?
C44 F16 1.329(6) . ?
C45 C46 1.391(5) . ?
C45 C50 1.410(6) . ?
C45 B1 1.645(6) . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(7) . ?
C47 C51B 1.47(2) . ?
C47 C51 1.529(16) . ?
C48 C49 1.383(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(6) . ?
C49 C52 1.490(6) . ?
C50 H50 0.9500 . ?
C51 F21 1.305(11) . ?
C51 F19 1.319(11) . ?
C51 F20 1.333(11) . ?
C51B F20B 1.317(13) . ?
C51B F21B 1.325(13) . ?
C51B F19B 1.325(13) . ?
C52 F23 1.325(5) . ?
C52 F22 1.328(7) . ?
C52 F24 1.345(7) . ?
C53 C58 1.404(6) . ?
C53 C54 1.407(6) . ?
C53 B2 1.639(6) . ?
C54 C55 1.380(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(7) . ?
C55 C59B 1.45(2) . ?
C55 C59 1.540(14) . ?
C56 C57 1.384(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.401(6) . ?
C57 C60 1.489(7) . ?
C58 H58 0.9500 . ?
C59 F27 1.321(10) . ?
C59 F26 1.322(10) . ?
C59 F25 1.327(10) . ?
C59B F26B 1.305(14) . ?
C59B F27B 1.317(14) . ?
C59B F25B 1.331(14) . ?
C60 F28 1.323(5) . ?
C60 F30 1.341(6) . ?
C60 F29 1.351(6) . ?
C61 C62 1.408(6) . ?
C61 C66 1.414(6) . ?
C61 B2 1.640(6) . ?
C62 C63 1.386(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(8) . ?
C63 C67 1.501(7) . ?
C64 C65 1.390(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(6) . ?
C65 C68 1.492(7) . ?
C66 H66 0.9500 . ?
C67 F32 1.300(9) . ?
C67 F33 1.318(7) . ?
C67 F31 1.354(8) . ?
C68 F36 1.312(8) . ?
C68 F34 1.322(6) . ?
C68 F35 1.345(7) . ?
C69 C74 1.403(5) . ?
C69 C70 1.413(6) . ?
C69 B2 1.638(7) . ?
C70 C71 1.387(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(6) . ?
C71 C75 1.491(7) . ?
C72 C73 1.384(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(6) . ?
C73 C76 1.498(12) . ?
C73 C76B 1.51(2) . ?
C74 H74 0.9500 . ?
C75 F37 1.311(6) . ?
C75 F39 1.334(5) . ?
C75 F38 1.356(7) . ?
C76 F42 1.312(10) . ?
C76 F41 1.312(9) . ?
C76 F40 1.320(9) . ?
C76B F42B 1.304(14) . ?
C76B F41B 1.327(14) . ?
C76B F40B 1.341(14) . ?
C77 C82 1.402(6) . ?
C77 C78 1.406(7) . ?
C77 B2 1.640(6) . ?
C78 C79 1.383(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.370(8) . ?
C79 C83B 1.42(2) . ?
C79 C83 1.588(16) . ?
C80 C81 1.386(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.400(6) . ?
C81 C84 1.463(16) . ?
C81 C84B 1.49(2) . ?
C82 H82 0.9500 . ?
C83 F45 1.291(11) . ?
C83 F44 1.312(11) . ?
C83 F43 1.343(11) . ?
C83B F45B 1.308(13) . ?
C83B F43B 1.310(13) . ?
C83B F44B 1.360(13) . ?
C84 F47 1.316(10) . ?
C84 F48 1.324(11) . ?
C84 F46 1.332(11) . ?
C84B F46B 1.315(13) . ?
C84B F47B 1.320(13) . ?
C84B F48B 1.347(13) . ?
C85 Cl2 1.693(15) . ?
C85 Cl1 1.696(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85B Cl2B 1.716(16) . ?
C85B Cl1B 1.717(16) . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
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
Se1 C1 C2 Se4 -177.2(2) . . . . ?
Se2 C1 C2 Se4 1.7(6) . . . . ?
Se1 C1 C2 Se3 0.7(6) . . . . ?
Se2 C1 C2 Se3 179.6(2) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
Se1 C4 C5 C6 -179.1(4) . . . . ?
C3 C4 C5 Se2 177.2(4) . . . . ?
Se1 C4 C5 Se2 -1.0(6) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
Se3 C8 C9 C10 -179.4(5) . . . . ?
C7 C8 C9 Se4 178.2(5) . . . . ?
Se3 C8 C9 Se4 -0.6(6) . . . . ?
Se6 C11 C12 Se8 -0.9(6) . . . . ?
Se5 C11 C12 Se8 178.2(2) . . . . ?
Se6 C11 C12 Se7 -177.9(2) . . . . ?
Se5 C11 C12 Se7 1.2(6) . . . . ?
C13 C14 C15 C16 -1.9(10) . . . . ?
Se5 C14 C15 C16 178.0(5) . . . . ?
C13 C14 C15 Se6 -179.6(5) . . . . ?
Se5 C14 C15 Se6 0.3(6) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
Se7 C18 C19 C20 178.7(4) . . . . ?
C17 C18 C19 Se8 179.1(4) . . . . ?
Se7 C18 C19 Se8 -1.6(6) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
B1 C21 C22 C23 172.6(4) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C21 C22 C23 C27 -179.1(4) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C27 C23 C24 C25 178.7(4) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C23 C24 C25 C28 179.5(4) . . . . ?
C24 C25 C26 C21 0.0(7) . . . . ?
C28 C25 C26 C21 -179.1(4) . . . . ?
C22 C21 C26 C25 -0.4(6) . . . . ?
B1 C21 C26 C25 -172.9(4) . . . . ?
C24 C23 C27 F1 159.2(5) . . . . ?
C22 C23 C27 F1 -21.7(7) . . . . ?
C24 C23 C27 F2 -74.1(6) . . . . ?
C22 C23 C27 F2 105.1(5) . . . . ?
C24 C23 C27 F3 42.3(6) . . . . ?
C22 C23 C27 F3 -138.6(4) . . . . ?
C24 C25 C28 F6 164.6(4) . . . . ?
C26 C25 C28 F6 -16.3(6) . . . . ?
C24 C25 C28 F5 -74.4(6) . . . . ?
C26 C25 C28 F5 104.7(5) . . . . ?
C24 C25 C28 F4 43.6(6) . . . . ?
C26 C25 C28 F4 -137.3(5) . . . . ?
C34 C29 C30 C31 -2.8(6) . . . . ?
B1 C29 C30 C31 -179.2(4) . . . . ?
C29 C30 C31 C32 2.3(7) . . . . ?
C29 C30 C31 C35 -177.3(5) . . . . ?
C29 C30 C31 C35B -172.1(8) . . . . ?
C30 C31 C32 C33 0.1(7) . . . . ?
C35 C31 C32 C33 179.8(5) . . . . ?
C35B C31 C32 C33 174.3(9) . . . . ?
C31 C32 C33 C34 -1.9(7) . . . . ?
C31 C32 C33 C36B -177.8(6) . . . . ?
C31 C32 C33 C36 174.6(7) . . . . ?
C32 C33 C34 C29 1.4(6) . . . . ?
C36B C33 C34 C29 177.1(6) . . . . ?
C36 C33 C34 C29 -175.2(7) . . . . ?
C30 C29 C34 C33 0.9(6) . . . . ?
B1 C29 C34 C33 177.3(4) . . . . ?
C30 C31 C35 F8 -0.7(10) . . . . ?
C32 C31 C35 F8 179.6(6) . . . . ?
C30 C31 C35 F7 123.1(7) . . . . ?
C32 C31 C35 F7 -56.6(9) . . . . ?
C30 C31 C35 F9 -121.5(7) . . . . ?
C32 C31 C35 F9 58.8(8) . . . . ?
C30 C31 C35B F9B -71.2(15) . . . . ?
C32 C31 C35B F9B 114.4(14) . . . . ?
C30 C31 C35B F7B 174.0(12) . . . . ?
C32 C31 C35B F7B -0.4(18) . . . . ?
C30 C31 C35B F8B 51.0(16) . . . . ?
C32 C31 C35B F8B -123.4(13) . . . . ?
C32 C33 C36 F11 128.7(10) . . . . ?
C34 C33 C36 F11 -54.7(13) . . . . ?
C32 C33 C36 F10 7.1(13) . . . . ?
C34 C33 C36 F10 -176.3(9) . . . . ?
C32 C33 C36 F12 -110.5(10) . . . . ?
C34 C33 C36 F12 66.1(12) . . . . ?
C32 C33 C36B F12B -81.4(12) . . . . ?
C34 C33 C36B F12B 102.7(12) . . . . ?
C32 C33 C36B F11B 157.4(10) . . . . ?
C34 C33 C36B F11B -18.5(14) . . . . ?
C32 C33 C36B F10B 38.5(13) . . . . ?
C34 C33 C36B F10B -137.4(10) . . . . ?
C42 C37 C38 C39 -0.2(6) . . . . ?
B1 C37 C38 C39 172.2(4) . . . . ?
C37 C38 C39 C40 1.0(8) . . . . ?
C37 C38 C39 C43 174.3(7) . . . . ?
C37 C38 C39 C43B -171.1(7) . . . . ?
C38 C39 C40 C41 -0.8(7) . . . . ?
C43 C39 C40 C41 -174.8(7) . . . . ?
C43B C39 C40 C41 170.6(7) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C39 C40 C41 C44 -177.0(4) . . . . ?
C40 C41 C42 C37 0.9(7) . . . . ?
C44 C41 C42 C37 177.8(4) . . . . ?
C38 C37 C42 C41 -0.7(6) . . . . ?
B1 C37 C42 C41 -172.6(4) . . . . ?
C38 C39 C43 F15 122.4(12) . . . . ?
C40 C39 C43 F15 -63.8(14) . . . . ?
C38 C39 C43 F14 -114.6(9) . . . . ?
C40 C39 C43 F14 59.2(12) . . . . ?
C38 C39 C43 F13 4.3(13) . . . . ?
C40 C39 C43 F13 178.1(8) . . . . ?
C38 C39 C43B F14B -90.8(12) . . . . ?
C40 C39 C43B F14B 97.3(13) . . . . ?
C38 C39 C43B F15B 149.8(14) . . . . ?
C40 C39 C43B F15B -22.1(17) . . . . ?
C38 C39 C43B F13B 29.0(14) . . . . ?
C40 C39 C43B F13B -142.9(11) . . . . ?
C40 C41 C44 F17 -140.9(4) . . . . ?
C42 C41 C44 F17 42.1(6) . . . . ?
C40 C41 C44 F18 100.1(5) . . . . ?
C42 C41 C44 F18 -76.8(5) . . . . ?
C40 C41 C44 F16 -19.6(6) . . . . ?
C42 C41 C44 F16 163.5(4) . . . . ?
C50 C45 C46 C47 0.3(7) . . . . ?
B1 C45 C46 C47 -173.5(4) . . . . ?
C45 C46 C47 C48 -0.6(8) . . . . ?
C45 C46 C47 C51B 174.4(8) . . . . ?
C45 C46 C47 C51 -178.0(6) . . . . ?
C46 C47 C48 C49 0.5(8) . . . . ?
C51B C47 C48 C49 -174.6(8) . . . . ?
C51 C47 C48 C49 177.9(7) . . . . ?
C47 C48 C49 C50 -0.3(8) . . . . ?
C47 C48 C49 C52 -177.7(5) . . . . ?
C48 C49 C50 C45 0.1(8) . . . . ?
C52 C49 C50 C45 177.5(5) . . . . ?
C46 C45 C50 C49 -0.1(7) . . . . ?
B1 C45 C50 C49 173.8(4) . . . . ?
C48 C47 C51 F21 -11.5(14) . . . . ?
C46 C47 C51 F21 166.0(10) . . . . ?
C48 C47 C51 F19 110.3(10) . . . . ?
C46 C47 C51 F19 -72.3(11) . . . . ?
C48 C47 C51 F20 -132.1(9) . . . . ?
C46 C47 C51 F20 45.3(12) . . . . ?
C48 C47 C51B F20B -87.6(13) . . . . ?
C46 C47 C51B F20B 97.3(13) . . . . ?
C48 C47 C51B F21B 29.4(16) . . . . ?
C46 C47 C51B F21B -145.7(12) . . . . ?
C48 C47 C51B F19B 151.9(12) . . . . ?
C46 C47 C51B F19B -23.2(17) . . . . ?
C48 C49 C52 F23 -41.8(8) . . . . ?
C50 C49 C52 F23 140.8(5) . . . . ?
C48 C49 C52 F22 -161.7(5) . . . . ?
C50 C49 C52 F22 20.9(7) . . . . ?
C48 C49 C52 F24 77.2(6) . . . . ?
C50 C49 C52 F24 -100.2(6) . . . . ?
C58 C53 C54 C55 0.2(6) . . . . ?
B2 C53 C54 C55 -175.9(4) . . . . ?
C53 C54 C55 C56 -1.1(7) . . . . ?
C53 C54 C55 C59B 179.3(8) . . . . ?
C53 C54 C55 C59 -177.2(5) . . . . ?
C54 C55 C56 C57 1.1(7) . . . . ?
C59B C55 C56 C57 -179.3(8) . . . . ?
C59 C55 C56 C57 177.2(5) . . . . ?
C55 C56 C57 C58 -0.1(7) . . . . ?
C55 C56 C57 C60 -176.7(4) . . . . ?
C56 C57 C58 C53 -0.8(6) . . . . ?
C60 C57 C58 C53 175.8(4) . . . . ?
C54 C53 C58 C57 0.8(6) . . . . ?
B2 C53 C58 C57 176.9(4) . . . . ?
C54 C55 C59 F27 -115.1(9) . . . . ?
C56 C55 C59 F27 68.7(10) . . . . ?
C54 C55 C59 F26 124.3(9) . . . . ?
C56 C55 C59 F26 -51.9(10) . . . . ?
C54 C55 C59 F25 3.5(11) . . . . ?
C56 C55 C59 F25 -172.7(8) . . . . ?
C54 C55 C59B F26B 82.9(16) . . . . ?
C56 C55 C59B F26B -96.7(16) . . . . ?
C54 C55 C59B F27B -153.7(13) . . . . ?
C56 C55 C59B F27B 26.7(17) . . . . ?
C54 C55 C59B F25B -36.0(17) . . . . ?
C56 C55 C59B F25B 144.4(12) . . . . ?
C56 C57 C60 F28 74.9(6) . . . . ?
C58 C57 C60 F28 -101.7(5) . . . . ?
C56 C57 C60 F30 -161.6(4) . . . . ?
C58 C57 C60 F30 21.7(6) . . . . ?
C56 C57 C60 F29 -42.8(6) . . . . ?
C58 C57 C60 F29 140.6(4) . . . . ?
C66 C61 C62 C63 0.5(7) . . . . ?
B2 C61 C62 C63 171.4(5) . . . . ?
C61 C62 C63 C64 -1.5(8) . . . . ?
C61 C62 C63 C67 179.0(5) . . . . ?
C62 C63 C64 C65 1.8(8) . . . . ?
C67 C63 C64 C65 -178.6(6) . . . . ?
C63 C64 C65 C66 -1.3(8) . . . . ?
C63 C64 C65 C68 177.7(5) . . . . ?
C64 C65 C66 C61 0.4(8) . . . . ?
C68 C65 C66 C61 -178.6(5) . . . . ?
C62 C61 C66 C65 0.0(7) . . . . ?
B2 C61 C66 C65 -170.9(5) . . . . ?
C62 C63 C67 F32 -92.7(7) . . . . ?
C64 C63 C67 F32 87.8(8) . . . . ?
C62 C63 C67 F33 32.5(10) . . . . ?
C64 C63 C67 F33 -147.0(6) . . . . ?
C62 C63 C67 F31 149.9(6) . . . . ?
C64 C63 C67 F31 -29.6(9) . . . . ?
C66 C65 C68 F36 -27.3(8) . . . . ?
C64 C65 C68 F36 153.7(5) . . . . ?
C66 C65 C68 F34 -149.3(6) . . . . ?
C64 C65 C68 F34 31.7(8) . . . . ?
C66 C65 C68 F35 91.6(7) . . . . ?
C64 C65 C68 F35 -87.4(6) . . . . ?
C74 C69 C70 C71 -0.6(6) . . . . ?
B2 C69 C70 C71 -171.5(4) . . . . ?
C69 C70 C71 C72 -0.2(7) . . . . ?
C69 C70 C71 C75 178.8(4) . . . . ?
C70 C71 C72 C73 0.3(7) . . . . ?
C75 C71 C72 C73 -178.8(4) . . . . ?
C71 C72 C73 C74 0.5(7) . . . . ?
C71 C72 C73 C76 179.3(5) . . . . ?
C71 C72 C73 C76B 173.7(8) . . . . ?
C72 C73 C74 C69 -1.4(7) . . . . ?
C76 C73 C74 C69 179.9(5) . . . . ?
C76B C73 C74 C69 -174.9(8) . . . . ?
C70 C69 C74 C73 1.4(6) . . . . ?
B2 C69 C74 C73 172.0(4) . . . . ?
C72 C71 C75 F37 177.1(5) . . . . ?
C70 C71 C75 F37 -1.9(7) . . . . ?
C72 C71 C75 F39 52.4(7) . . . . ?
C70 C71 C75 F39 -126.7(5) . . . . ?
C72 C71 C75 F38 -63.4(6) . . . . ?
C70 C71 C75 F38 117.5(5) . . . . ?
C74 C73 C76 F42 -164.2(7) . . . . ?
C72 C73 C76 F42 17.1(10) . . . . ?
C74 C73 C76 F41 74.2(9) . . . . ?
C72 C73 C76 F41 -104.6(8) . . . . ?
C74 C73 C76 F40 -44.7(10) . . . . ?
C72 C73 C76 F40 136.6(7) . . . . ?
C74 C73 C76B F42B -122.0(13) . . . . ?
C72 C73 C76B F42B 64.5(16) . . . . ?
C74 C73 C76B F41B 120.7(14) . . . . ?
C72 C73 C76B F41B -52.8(17) . . . . ?
C74 C73 C76B F40B -3.8(16) . . . . ?
C72 C73 C76B F40B -177.3(12) . . . . ?
C82 C77 C78 C79 2.3(6) . . . . ?
B2 C77 C78 C79 179.5(4) . . . . ?
C77 C78 C79 C80 -1.5(7) . . . . ?
C77 C78 C79 C83B -176.6(8) . . . . ?
C77 C78 C79 C83 171.9(6) . . . . ?
C78 C79 C80 C81 -0.5(7) . . . . ?
C83B C79 C80 C81 175.1(7) . . . . ?
C83 C79 C80 C81 -173.3(6) . . . . ?
C79 C80 C81 C82 1.7(7) . . . . ?
C79 C80 C81 C84 -176.3(6) . . . . ?
C79 C80 C81 C84B 176.0(7) . . . . ?
C80 C81 C82 C77 -0.9(6) . . . . ?
C84 C81 C82 C77 177.0(6) . . . . ?
C84B C81 C82 C77 -175.4(7) . . . . ?
C78 C77 C82 C81 -1.1(6) . . . . ?
B2 C77 C82 C81 -178.3(4) . . . . ?
C80 C79 C83 F45 102.2(10) . . . . ?
C78 C79 C83 F45 -70.9(10) . . . . ?
C80 C79 C83 F44 -20.8(12) . . . . ?
C78 C79 C83 F44 166.0(8) . . . . ?
C80 C79 C83 F43 -137.7(9) . . . . ?
C78 C79 C83 F43 49.2(11) . . . . ?
C80 C79 C83B F45B 51.6(14) . . . . ?
C78 C79 C83B F45B -133.0(11) . . . . ?
C80 C79 C83B F43B -176.1(10) . . . . ?
C78 C79 C83B F43B -0.7(16) . . . . ?
C80 C79 C83B F44B -59.8(13) . . . . ?
C78 C79 C83B F44B 115.6(11) . . . . ?
C80 C81 C84 F47 -66.4(12) . . . . ?
C82 C81 C84 F47 115.6(10) . . . . ?
C80 C81 C84 F48 173.8(8) . . . . ?
C82 C81 C84 F48 -4.2(11) . . . . ?
C80 C81 C84 F46 55.5(11) . . . . ?
C82 C81 C84 F46 -122.5(9) . . . . ?
C80 C81 C84B F46B 106.4(12) . . . . ?
C82 C81 C84B F46B -79.1(13) . . . . ?
C80 C81 C84B F47B -18.2(15) . . . . ?
C82 C81 C84B F47B 156.3(10) . . . . ?
C80 C81 C84B F48B -139.0(10) . . . . ?
C82 C81 C84B F48B 35.4(13) . . . . ?
C42 C37 B1 C29 -139.2(4) . . . . ?
C38 C37 B1 C29 49.2(5) . . . . ?
C42 C37 B1 C45 101.0(4) . . . . ?
C38 C37 B1 C45 -70.6(5) . . . . ?
C42 C37 B1 C21 -22.1(6) . . . . ?
C38 C37 B1 C21 166.4(4) . . . . ?
C30 C29 B1 C37 -155.1(4) . . . . ?
C34 C29 B1 C37 28.7(5) . . . . ?
C30 C29 B1 C45 -39.9(5) . . . . ?
C34 C29 B1 C45 143.9(4) . . . . ?
C30 C29 B1 C21 81.8(4) . . . . ?
C34 C29 B1 C21 -94.4(4) . . . . ?
C46 C45 B1 C37 91.5(5) . . . . ?
C50 C45 B1 C37 -82.0(5) . . . . ?
C46 C45 B1 C29 -28.8(6) . . . . ?
C50 C45 B1 C29 157.6(4) . . . . ?
C46 C45 B1 C21 -144.9(4) . . . . ?
C50 C45 B1 C21 41.6(5) . . . . ?
C22 C21 B1 C37 143.8(4) . . . . ?
C26 C21 B1 C37 -44.2(5) . . . . ?
C22 C21 B1 C29 -94.3(4) . . . . ?
C26 C21 B1 C29 77.6(5) . . . . ?
C22 C21 B1 C45 26.1(5) . . . . ?
C26 C21 B1 C45 -161.9(4) . . . . ?
C74 C69 B2 C53 32.0(6) . . . . ?
C70 C69 B2 C53 -157.8(4) . . . . ?
C74 C69 B2 C61 -88.9(4) . . . . ?
C70 C69 B2 C61 81.3(4) . . . . ?
C74 C69 B2 C77 151.6(4) . . . . ?
C70 C69 B2 C77 -38.2(5) . . . . ?
C58 C53 B2 C69 35.4(5) . . . . ?
C54 C53 B2 C69 -148.7(4) . . . . ?
C58 C53 B2 C61 150.3(4) . . . . ?
C54 C53 B2 C61 -33.9(5) . . . . ?
C58 C53 B2 C77 -87.7(5) . . . . ?
C54 C53 B2 C77 88.2(5) . . . . ?
C62 C61 B2 C69 -86.3(5) . . . . ?
C66 C61 B2 C69 84.0(5) . . . . ?
C62 C61 B2 C53 152.0(4) . . . . ?
C66 C61 B2 C53 -37.7(6) . . . . ?
C62 C61 B2 C77 33.3(6) . . . . ?
C66 C61 B2 C77 -156.3(4) . . . . ?
C82 C77 B2 C69 -33.5(5) . . . . ?
C78 C77 B2 C69 149.5(4) . . . . ?
C82 C77 B2 C53 90.6(5) . . . . ?
C78 C77 B2 C53 -86.5(5) . . . . ?
C82 C77 B2 C61 -147.0(4) . . . . ?
C78 C77 B2 C61 36.0(5) . . . . ?
C2 C1 Se1 C4 177.3(4) . . . . ?
Se2 C1 Se1 C4 -1.7(3) . . . . ?
C5 C4 Se1 C1 1.7(4) . . . . ?
C3 C4 Se1 C1 -176.7(4) . . . . ?
C2 C1 Se2 C5 -177.8(4) . . . . ?
Se1 C1 Se2 C5 1.3(3) . . . . ?
C4 C5 Se2 C1 -0.2(4) . . . . ?
C6 C5 Se2 C1 178.0(4) . . . . ?
C1 C2 Se3 C8 -176.8(4) . . . . ?
Se4 C2 Se3 C8 1.3(3) . . . . ?
C9 C8 Se3 C2 -0.4(5) . . . . ?
C7 C8 Se3 C2 -179.4(4) . . . . ?
C1 C2 Se4 C9 176.5(4) . . . . ?
Se3 C2 Se4 C9 -1.5(3) . . . . ?
C8 C9 Se4 C2 1.3(5) . . . . ?
C10 C9 Se4 C2 -179.8(4) . . . . ?
C12 C11 Se5 C14 -174.9(4) . . . . ?
Se6 C11 Se5 C14 4.3(3) . . . . ?
C15 C14 Se5 C11 -2.8(5) . . . . ?
C13 C14 Se5 C11 177.1(5) . . . . ?
C12 C11 Se6 C15 175.0(4) . . . . ?
Se5 C11 Se6 C15 -4.2(3) . . . . ?
C14 C15 Se6 C11 2.4(5) . . . . ?
C16 C15 Se6 C11 -175.5(5) . . . . ?
C11 C12 Se7 C18 177.9(4) . . . . ?
Se8 C12 Se7 C18 0.7(3) . . . . ?
C19 C18 Se7 C12 0.6(5) . . . . ?
C17 C18 Se7 C12 180.0(4) . . . . ?
C11 C12 Se8 C19 -178.5(4) . . . . ?
Se7 C12 Se8 C19 -1.3(3) . . . . ?
C18 C19 Se8 C12 1.8(4) . . . . ?
C20 C19 Se8 C12 -178.5(4) . . . . ?
