#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:24:07 +0100 (vie 06 de nov de 2020) $
#$Revision: 258869 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/50/7705042.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_7705042
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 S2, 2(C6H14), C4 H8 O'
_chemical_formula_sum            'C106 H106 B2 F30 N4 O S2'
_chemical_formula_weight         2107.68
_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                91.180(4)
_cell_angle_beta                 90.880(4)
_cell_angle_gamma                119.760(6)
_cell_formula_units_Z            2
_cell_length_a                   17.0630(8)
_cell_length_b                   17.1310(10)
_cell_length_c                   19.4910(10)
_cell_measurement_reflns_used    35605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3310
_cell_measurement_theta_min      2.4920
_cell_volume                     4942.7(5)
_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)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.375
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.481
_exptl_crystal_size_min          0.337
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         23581
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0821
_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)+(0.0994P)²+20.5248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18436
_reflns_number_total             23581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02392b3.cif
_cod_data_source_block           ph31ph
_cod_depositor_comments
'Adding full bibliography for 7705040--7705050.cif.'
_cod_database_code               7705042
_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   0.911
_shelx_estimated_absorpt_t_max   0.947
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
S1 S 0.57275(10) 0.25545(10) 0.28967(7) 0.0166(3) Uani 1 1 d . . . . .
S2 S 0.67193(10) 0.25415(10) 0.22308(8) 0.0192(3) Uani 1 1 d . . . . .
F26 F 0.4934(2) 0.3574(2) 0.01528(17) 0.0252(8) Uani 1 1 d . . . . .
F15 F 0.8576(2) 0.3499(2) 0.49314(17) 0.0222(8) Uani 1 1 d . . . . .
F30 F 0.5942(2) 0.2618(2) -0.17901(18) 0.0247(8) Uani 1 1 d . . . . .
F20 F 0.5744(3) 0.4836(2) -0.0856(2) 0.0284(9) Uani 1 1 d . . . . .
F5 F 0.6611(2) 0.5011(2) 0.52560(18) 0.0207(7) Uani 1 1 d . . . . .
F29 F 0.4284(3) 0.1744(2) -0.22656(18) 0.0280(8) Uani 1 1 d . . . . .
F14 F 0.9343(2) 0.2562(2) 0.53477(18) 0.0232(8) Uani 1 1 d . . . . .
F27 F 0.3259(3) 0.2651(2) -0.0352(2) 0.0313(9) Uani 1 1 d . . . . .
F1 F 0.9164(2) 0.4792(2) 0.59719(18) 0.0223(8) Uani 1 1 d . . . . .
F21 F 0.7394(3) 0.4529(3) -0.16650(19) 0.0316(9) Uani 1 1 d . . . . .
F11 F 0.6785(2) 0.2636(2) 0.69169(18) 0.0228(8) Uani 1 1 d . . . . .
F19 F 0.6596(3) 0.6577(2) -0.0981(2) 0.0330(9) Uani 1 1 d . . . . .
F6 F 0.5097(2) 0.2320(2) 0.53312(19) 0.0281(9) Uani 1 1 d . . . . .
F28 F 0.2913(3) 0.1742(2) -0.1576(2) 0.0318(9) Uani 1 1 d . . . . .
F12 F 0.7561(2) 0.1726(2) 0.73018(19) 0.0268(8) Uani 1 1 d . . . . .
F13 F 0.8871(3) 0.1684(3) 0.6552(2) 0.0318(9) Uani 1 1 d . . . . .
F2 F 1.0130(2) 0.6545(2) 0.6043(2) 0.0269(8) Uani 1 1 d . . . . .
F16 F 0.8404(2) 0.5014(2) 0.0063(2) 0.0280(8) Uani 1 1 d . . . . .
F10 F 0.7233(3) 0.4602(3) 0.68543(18) 0.0310(9) Uani 1 1 d . . . . .
F25 F 0.7312(3) 0.2410(3) -0.0091(2) 0.0362(10) Uani 1 1 d . . . . .
F23 F 0.9068(2) 0.3091(3) -0.2036(2) 0.0381(10) Uani 1 1 d . . . . .
F8 F 0.4148(3) 0.3236(3) 0.7258(2) 0.0332(10) Uani 1 1 d . . . . .
F4 F 0.7635(3) 0.6796(2) 0.5309(2) 0.0363(10) Uani 1 1 d . . . . .
F22 F 0.8574(3) 0.4299(3) -0.2396(2) 0.0377(10) Uani 1 1 d . . . . .
F7 F 0.3793(2) 0.2168(3) 0.6121(2) 0.0329(9) Uani 1 1 d . . . . .
F9 F 0.5887(3) 0.4477(3) 0.7604(2) 0.0416(11) Uani 1 1 d . . . . .
F24 F 0.8412(3) 0.2149(3) -0.0866(2) 0.0440(11) Uani 1 1 d . . . . .
F3 F 0.9396(3) 0.7589(2) 0.5693(2) 0.0371(10) Uani 1 1 d . . . . .
F17 F 0.9212(2) 0.6786(3) 0.0027(2) 0.0379(10) Uani 1 1 d . . . . .
N4 N 0.5689(3) 0.1988(3) 0.1047(2) 0.0161(10) Uani 1 1 d . . . . .
F18 F 0.8336(3) 0.7613(3) -0.0517(2) 0.0442(11) Uani 1 1 d . . . . .
N1 N 0.6528(3) 0.3360(3) 0.4153(2) 0.0122(9) Uani 1 1 d . . . . .
N2 N 0.6237(3) 0.1975(3) 0.4029(2) 0.0149(10) Uani 1 1 d . . . . .
N3 N 0.6762(3) 0.3383(3) 0.1020(2) 0.0160(10) Uani 1 1 d . . . . .
C86 C 0.4796(4) 0.3109(4) -0.0451(3) 0.0214(13) Uani 1 1 d . . . . .
C87 C 0.3936(4) 0.2661(4) -0.0703(3) 0.0218(13) Uani 1 1 d . . . . .
C61 C 0.5060(4) 0.1076(4) 0.1277(3) 0.0202(13) Uani 1 1 d . . . . .
C35 C 0.5346(4) 0.2885(4) 0.5883(3) 0.0204(13) Uani 1 1 d . . . . .
C40 C 0.7632(4) 0.3127(3) 0.5886(3) 0.0157(12) Uani 1 1 d . . . . .
C46 C 0.6348(4) 0.2647(4) 0.1425(3) 0.0171(12) Uani 1 1 d . . . . .
C90 C 0.5324(4) 0.2672(4) -0.1392(3) 0.0211(13) Uani 1 1 d . . . . .
C65 C 0.4809(5) -0.0384(4) 0.1490(3) 0.0261(15) Uani 1 1 d . . . . .
H65 H 0.501368 -0.080597 0.152747 0.031 Uiso 1 1 calc R U . . .
C66 C 0.5400(5) 0.0464(4) 0.1278(3) 0.0229(14) Uani 1 1 d . . . . .
C89 C 0.4451(4) 0.2201(4) -0.1658(3) 0.0206(13) Uani 1 1 d . . . . .
C34 C 0.6244(4) 0.3502(4) 0.6031(3) 0.0188(12) Uani 1 1 d . . . . .
C64 C 0.3936(5) -0.0647(4) 0.1651(3) 0.0255(14) Uani 1 1 d . . . . .
H64 H 0.353968 -0.124801 0.177877 0.031 Uiso 1 1 calc R U . . .
C41 C 0.7421(4) 0.2669(4) 0.6490(3) 0.0170(12) Uani 1 1 d . . . . .
C2 C 0.6764(4) 0.3148(3) 0.4786(3) 0.0114(11) Uani 1 1 d . U . . .
C62 C 0.4201(4) 0.0854(4) 0.1418(3) 0.0175(12) Uani 1 1 d . . . . .
C16 C 0.5921(4) 0.1066(4) 0.3766(3) 0.0127(11) Uani 1 1 d . . . . .
C73 C 0.7020(4) 0.4814(4) -0.0355(3) 0.0206(13) Uani 1 1 d . . . . .
C22 C 0.4315(4) 0.0733(4) 0.4043(3) 0.0167(12) Uani 1 1 d . . . . .
H22 H 0.463405 0.140221 0.410705 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6746(4) 0.5803(4) 0.3580(3) 0.0240(14) Uani 1 1 d . . . . .
H7 H 0.679859 0.635865 0.345288 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6572(4) 0.2267(4) 0.4669(3) 0.0118(11) Uani 1 1 d . U . . .
H3 H 0.666439 0.191714 0.499891 0.014 Uiso 1 1 calc R U . . .
C4 C 0.6602(4) 0.4214(4) 0.3958(3) 0.0140(11) Uani 1 1 d . U . . .
C81 C 0.8248(4) 0.3840(4) -0.1816(3) 0.0267(14) Uani 1 1 d . . . . .
C47 C 0.6351(4) 0.3166(4) 0.0365(3) 0.0216(13) Uani 1 1 d . . . . .
C17 C 0.4985(4) 0.0473(4) 0.3763(3) 0.0164(12) Uani 1 1 d . . . . .
C63 C 0.3632(4) -0.0030(4) 0.1627(4) 0.0261(14) Uani 1 1 d . . . . .
H63 H 0.303231 -0.020757 0.175281 0.031 Uiso 1 1 calc R U . . .
C58 C 0.6369(4) 0.4806(4) 0.1326(3) 0.0194(12) Uani 1 1 d . . . . .
H58 H 0.612896 0.446728 0.087810 0.023 Uiso 1 1 calc R U . . .
C85 C 0.5546(4) 0.3146(4) -0.0771(3) 0.0174(12) Uani 1 1 d . . . . .
C45 C 0.8293(4) 0.3074(4) 0.5524(3) 0.0138(11) Uani 1 1 d . . . . .
C33 C 0.7513(4) 0.5368(4) 0.5407(3) 0.0186(12) Uani 1 1 d . . . . .
C1 C 0.6208(3) 0.2647(4) 0.3705(3) 0.0123(11) Uani 1 1 d . . . . .
C88 C 0.3747(4) 0.2189(4) -0.1317(3) 0.0235(14) Uani 1 1 d . . . . .
C13 C 0.8318(4) 0.4841(4) 0.3890(3) 0.0199(13) Uani 1 1 d . . . . .
H13 H 0.828231 0.454907 0.433572 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7460(4) 0.4917(4) 0.3817(3) 0.0156(12) Uani 1 1 d . . . . .
C39 C 0.6385(4) 0.4017(4) 0.6633(3) 0.0209(13) Uani 1 1 d . . . . .
C5 C 0.5817(4) 0.4270(4) 0.3907(3) 0.0174(12) Uani 1 1 d . . . . .
C70 C 0.6319(5) 0.0706(4) 0.1025(4) 0.0261(14) Uani 1 1 d . . . . .
H70 H 0.672217 0.137219 0.107773 0.031 Uiso 1 1 calc R U . . .
C78 C 0.6597(4) 0.5267(4) -0.0610(3) 0.0221(13) Uani 1 1 d . . . . .
C74 C 0.7910(4) 0.5368(4) -0.0153(4) 0.0271(14) Uani 1 1 d . . . . .
C8 C 0.7508(4) 0.5721(4) 0.3624(3) 0.0221(13) Uani 1 1 d . . . . .
H8 H 0.807683 0.621952 0.352107 0.027 Uiso 1 1 calc R U . . .
C54 C 0.7311(4) 0.4929(4) 0.1454(3) 0.0225(13) Uani 1 1 d . . . . .
C19 C 0.5281(4) -0.0673(4) 0.3318(3) 0.0217(13) Uani 1 1 d . . . . .
H19 H 0.506008 -0.127516 0.315513 0.026 Uiso 1 1 calc R U . . .
C37 C 0.4818(4) 0.3325(4) 0.6869(3) 0.0222(14) Uani 1 1 d . . . . .
C38 C 0.5711(5) 0.3949(4) 0.7038(3) 0.0225(13) Uani 1 1 d . . . . .
C48 C 0.5671(4) 0.2295(4) 0.0414(3) 0.0226(13) Uani 1 1 d . . . . .
H48 H 0.524661 0.195400 0.005586 0.027 Uiso 1 1 calc R U . . .
C80 C 0.7656(5) 0.3958(4) -0.1420(3) 0.0265(14) Uani 1 1 d . . . . .
C20 C 0.6201(4) -0.0090(4) 0.3339(3) 0.0229(13) Uani 1 1 d . . . . .
H20 H 0.659633 -0.029956 0.319715 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5925(4) 0.5104(4) 0.3717(3) 0.0229(14) Uani 1 1 d . . . . .
H6 H 0.541012 0.517809 0.368249 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8454(4) 0.2139(4) 0.6342(3) 0.0209(13) Uani 1 1 d . . . . .
C28 C 0.7830(4) 0.4780(4) 0.5563(3) 0.0155(12) Uani 1 1 d . . . . .
C10 C 0.4881(4) 0.3517(4) 0.4073(3) 0.0211(13) Uani 1 1 d . . . . .
H10 H 0.492423 0.296596 0.415975 0.025 Uiso 1 1 calc R U . . .
C29 C 0.8729(4) 0.5234(4) 0.5783(3) 0.0187(12) Uani 1 1 d . . . . .
C21 C 0.6565(4) 0.0818(4) 0.3569(3) 0.0205(13) Uani 1 1 d . . . . .
C79 C 0.7304(4) 0.3507(4) -0.0819(3) 0.0215(13) Uani 1 1 d . . . . .
C30 C 0.9267(4) 0.6161(4) 0.5832(3) 0.0185(12) Uani 1 1 d . . . . .
C49 C 0.7510(4) 0.4238(4) 0.1290(3) 0.0186(12) Uani 1 1 d . . . . .
C72 C 0.6247(5) 0.0430(5) 0.0255(4) 0.0393(18) Uani 1 1 d . . . . .
H72A H 0.580611 -0.021220 0.019047 0.059 Uiso 1 1 calc R U . . .
H72B H 0.683762 0.054394 0.010156 0.059 Uiso 1 1 calc R U . . .
H72C H 0.604997 0.078178 -0.001399 0.059 Uiso 1 1 calc R U . . .
C42 C 0.7822(4) 0.2175(4) 0.6730(3) 0.0176(12) Uani 1 1 d . . . . .
C84 C 0.7595(4) 0.2905(4) -0.0651(3) 0.0249(14) Uani 1 1 d . . . . .
C82 C 0.8499(4) 0.3218(4) -0.1627(4) 0.0294(15) Uani 1 1 d . . . . .
C67 C 0.3824(4) 0.1494(4) 0.1335(4) 0.0249(14) Uani 1 1 d . . . . .
H67 H 0.433575 0.210763 0.124418 0.030 Uiso 1 1 calc R U . . .
C59 C 0.5718(4) 0.4266(5) 0.1870(3) 0.0290(15) Uani 1 1 d . . . . .
H59A H 0.569811 0.368656 0.190532 0.043 Uiso 1 1 calc R U . . .
H59B H 0.511458 0.416283 0.174582 0.043 Uiso 1 1 calc R U . . .
H59C H 0.591860 0.459708 0.231230 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8004(4) 0.6284(4) 0.5464(3) 0.0245(14) Uani 1 1 d . . . . .
C77 C 0.7029(5) 0.6192(4) -0.0683(3) 0.0258(14) Uani 1 1 d . . . . .
C44 C 0.8709(4) 0.2589(4) 0.5730(3) 0.0204(13) Uani 1 1 d . . . . .
C15 C 0.8367(4) 0.4232(4) 0.3325(3) 0.0254(14) Uani 1 1 d . . . . .
H15A H 0.789021 0.360922 0.338666 0.038 Uiso 1 1 calc R U . . .
H15B H 0.895792 0.426667 0.335419 0.038 Uiso 1 1 calc R U . . .
H15C H 0.828565 0.442937 0.287500 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7564(5) 0.1448(4) 0.3614(4) 0.0269(15) Uani 1 1 d . . . . .
H25 H 0.766944 0.206761 0.371760 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8610(4) 0.3594(4) 0.1193(4) 0.0243(14) Uani 1 1 d . . . . .
H55 H 0.803924 0.303568 0.104624 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4528(4) 0.3745(4) 0.4720(4) 0.0267(14) Uani 1 1 d . . . . .
H11A H 0.497639 0.392073 0.509672 0.040 Uiso 1 1 calc R U . . .
H11B H 0.396254 0.321722 0.484771 0.040 Uiso 1 1 calc R U . . .
H11C H 0.441734 0.424395 0.463041 0.040 Uiso 1 1 calc R U . . .
C50 C 0.8386(4) 0.4334(4) 0.1387(3) 0.0227(13) Uani 1 1 d . . . . .
C36 C 0.4648(4) 0.2779(4) 0.6287(3) 0.0238(14) Uani 1 1 d . . . . .
C18 C 0.4672(4) -0.0420(4) 0.3521(3) 0.0191(13) Uani 1 1 d . . . . .
H18 H 0.404338 -0.084169 0.350019 0.023 Uiso 1 1 calc R U . . .
C75 C 0.8360(4) 0.6305(4) -0.0192(3) 0.0270(14) Uani 1 1 d . . . . .
C53 C 0.8028(4) 0.5722(4) 0.1732(4) 0.0280(15) Uani 1 1 d . . . . .
H53 H 0.792250 0.619828 0.186243 0.034 Uiso 1 1 calc R U . . .
C52 C 0.8895(4) 0.5848(4) 0.1826(4) 0.0325(16) Uani 1 1 d . . . . .
H52 H 0.937388 0.640843 0.199906 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9185(4) 0.5752(4) 0.3926(4) 0.0276(15) Uani 1 1 d . . . . .
H14A H 0.927283 0.604052 0.348298 0.041 Uiso 1 1 calc R U . . .
H14B H 0.969932 0.566438 0.403228 0.041 Uiso 1 1 calc R U . . .
H14C H 0.914140 0.613520 0.428571 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4205(4) 0.3300(4) 0.3460(3) 0.0260(14) Uani 1 1 d . . . . .
H12A H 0.412597 0.382074 0.338224 0.039 Uiso 1 1 calc R U . . .
H12B H 0.362219 0.277909 0.356385 0.039 Uiso 1 1 calc R U . . .
H12C H 0.444131 0.316486 0.304643 0.039 Uiso 1 1 calc R U . . .
C57 C 0.9279(4) 0.3879(5) 0.0597(4) 0.0354(17) Uani 1 1 d . . . . .
H57A H 0.903915 0.406164 0.020985 0.053 Uiso 1 1 calc R U . . .
H57B H 0.935624 0.337161 0.045104 0.053 Uiso 1 1 calc R U . . .
H57C H 0.986317 0.438527 0.075295 0.053 Uiso 1 1 calc R U . . .
C56 C 0.9034(5) 0.3389(5) 0.1815(4) 0.0360(18) Uani 1 1 d . . . . .
H56A H 0.959896 0.393036 0.195794 0.054 Uiso 1 1 calc R U . . .
H56B H 0.915942 0.290543 0.168997 0.054 Uiso 1 1 calc R U . . .
H56C H 0.861431 0.320025 0.219446 0.054 Uiso 1 1 calc R U . . .
C69 C 0.3162(5) 0.1169(5) 0.0713(4) 0.0368(17) Uani 1 1 d . . . . .
H69A H 0.346117 0.110255 0.030906 0.055 Uiso 1 1 calc R U . . .
H69B H 0.296758 0.160915 0.062494 0.055 Uiso 1 1 calc R U . . .
H69C H 0.263423 0.058715 0.080904 0.055 Uiso 1 1 calc R U . . .
C51 C 0.9049(4) 0.5145(4) 0.1666(4) 0.0320(16) Uani 1 1 d . . . . .
H51 H 0.963443 0.522626 0.175063 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7968(5) 0.1178(5) 0.4220(4) 0.0347(17) Uani 1 1 d . . . . .
H26A H 0.769141 0.121454 0.464733 0.052 Uiso 1 1 calc R U . . .
H26B H 0.862157 0.158691 0.425559 0.052 Uiso 1 1 calc R U . . .
H26C H 0.784561 0.055999 0.413961 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6398(4) 0.5707(4) 0.1266(4) 0.0294(15) Uani 1 1 d . . . . .
H60A H 0.647298 0.598440 0.172500 0.044 Uiso 1 1 calc R U . . .
H60B H 0.583262 0.560930 0.105013 0.044 Uiso 1 1 calc R U . . .
H60C H 0.690643 0.610455 0.098544 0.044 Uiso 1 1 calc R U . . .
B2 B 0.6568(5) 0.3686(5) -0.0386(4) 0.0213(15) Uani 1 1 d . . . . .
C31 C 0.8899(4) 0.6699(4) 0.5655(3) 0.0237(14) Uani 1 1 d . . . . .
C27 C 0.8058(5) 0.1478(5) 0.2971(4) 0.0343(17) Uani 1 1 d . . . . .
H27A H 0.802442 0.089589 0.289025 0.051 Uiso 1 1 calc R U . . .
H27B H 0.869204 0.195065 0.302698 0.051 Uiso 1 1 calc R U . . .
H27C H 0.777907 0.160831 0.257966 0.051 Uiso 1 1 calc R U . . .
C83 C 0.8181(4) 0.2760(5) -0.1053(4) 0.0283(15) Uani 1 1 d . . . . .
C68 C 0.3349(5) 0.1555(5) 0.1967(4) 0.0379(18) Uani 1 1 d . . . . .
H68A H 0.283366 0.096081 0.205342 0.057 Uiso 1 1 calc R U . . .
H68B H 0.313383 0.198217 0.189175 0.057 Uiso 1 1 calc R U . . .
H68C H 0.377077 0.176116 0.236322 0.057 Uiso 1 1 calc R U . . .
C76 C 0.7912(5) 0.6707(4) -0.0449(4) 0.0352(17) Uani 1 1 d . . . . .
B1 B 0.7126(5) 0.3663(4) 0.5568(3) 0.0169(13) Uani 1 1 d . . . . .
C24 C 0.4003(5) 0.0327(5) 0.4738(4) 0.0340(17) Uani 1 1 d . . . . .
H24A H 0.371753 -0.032981 0.469266 0.051 Uiso 1 1 calc R U . . .
H24B H 0.356626 0.048989 0.491282 0.051 Uiso 1 1 calc R U . . .
H24C H 0.452374 0.055715 0.505900 0.051 Uiso 1 1 calc R U . . .
C71 C 0.6752(5) 0.0243(5) 0.1417(4) 0.0368(18) Uani 1 1 d . . . . .
H71A H 0.670221 0.031550 0.191141 0.055 Uiso 1 1 calc R U . . .
H71B H 0.739062 0.051624 0.130339 0.055 Uiso 1 1 calc R U . . .
H71C H 0.644017 -0.039887 0.128623 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3520(5) 0.0455(5) 0.3550(4) 0.0390(18) Uani 1 1 d . . . . .
H23A H 0.373624 0.059561 0.308078 0.058 Uiso 1 1 calc R U . . .
H23B H 0.320482 0.078350 0.367217 0.058 Uiso 1 1 calc R U . . .
H23C H 0.310350 -0.019279 0.357637 0.058 Uiso 1 1 calc R U . . .
O300 O 0.9509(5) 0.7232(5) 0.7307(4) 0.085(2) Uani 1 1 d . U . . .
C304 C 0.8747(7) 0.6568(7) 0.7640(6) 0.072(3) Uani 1 1 d . U . . .
H30A H 0.886228 0.662310 0.814285 0.086 Uiso 1 1 calc R U . . .
H30B H 0.861128 0.595979 0.747996 0.086 Uiso 1 1 calc R U . . .
C106 C 1.0980(7) 0.8926(7) -0.0406(7) 0.075(3) Uani 1 1 d . U . . .
H10A H 1.079571 0.854686 -0.082635 0.113 Uiso 1 1 calc R U . . .
H10B H 1.051282 0.864477 -0.006402 0.113 Uiso 1 1 calc R U . . .
H10C H 1.155024 0.899468 -0.022385 0.113 Uiso 1 1 calc R U . . .
C103 C 1.0448(7) 1.0709(7) -0.1165(6) 0.067(3) Uani 1 1 d . U . . .
H10D H 1.057624 1.108484 -0.074065 0.081 Uiso 1 1 calc R U . . .
H10E H 1.096669 1.102113 -0.146887 0.081 Uiso 1 1 calc R U . . .
C105 C 1.1106(6) 0.9838(7) -0.0565(6) 0.070(3) Uani 1 1 d . U . . .
H10F H 1.117040 1.017550 -0.012976 0.084 Uiso 1 1 calc R U . . .
H10G H 1.166875 1.017861 -0.081991 0.084 Uiso 1 1 calc R U . . .
C104 C 1.0338(7) 0.9767(7) -0.0977(6) 0.070(3) Uani 1 1 d . U . . .
H10H H 0.977818 0.942975 -0.071770 0.084 Uiso 1 1 calc R U . . .
H10I H 1.026896 0.941754 -0.140674 0.084 Uiso 1 1 calc R U . . .
C202 C 0.8711(6) 0.9827(7) 0.5494(6) 0.061(3) Uani 1 1 d . U . . .
H20A H 0.840559 1.011676 0.572805 0.074 Uiso 1 1 calc R U . . .
H20B H 0.904605 1.020245 0.510678 0.074 Uiso 1 1 calc R U . . .
C303 C 0.7971(7) 0.6712(7) 0.7466(6) 0.070(3) Uani 1 1 d . U . . .
H30C H 0.750456 0.647084 0.781887 0.084 Uiso 1 1 calc R U . . .
H30D H 0.769177 0.643906 0.701116 0.084 Uiso 1 1 calc R U . . .
C102 C 0.9593(9) 1.0600(9) -0.1527(7) 0.098(4) Uani 1 1 d . U . . .
H10J H 0.942139 1.016147 -0.191711 0.117 Uiso 1 1 calc R U . . .
H10K H 0.909148 1.035505 -0.120180 0.117 Uiso 1 1 calc R U . . .
C206 C 1.1690(8) 1.1570(8) 0.6772(8) 0.101(4) Uani 1 1 d . U . . .
H20C H 1.185301 1.192052 0.635453 0.152 Uiso 1 1 calc R U . . .
H20D H 1.220386 1.151353 0.693736 0.152 Uiso 1 1 calc R U . . .
H20E H 1.152852 1.187566 0.712592 0.152 Uiso 1 1 calc R U . . .
C301 C 0.9407(9) 0.8034(8) 0.7370(7) 0.094(4) Uani 1 1 d . U . . .
H30E H 0.976928 0.841668 0.777005 0.113 Uiso 1 1 calc R U . . .
H30F H 0.961878 0.839110 0.695217 0.113 Uiso 1 1 calc R U . . .
C201 C 0.8037(11) 0.8928(8) 0.5234(8) 0.118(5) Uani 1 1 d . U . . .
H20F H 0.766599 0.898134 0.486945 0.177 Uiso 1 1 calc R U . . .
H20G H 0.765044 0.858554 0.560887 0.177 Uiso 1 1 calc R U . . .
H20H H 0.834265 0.861658 0.505067 0.177 Uiso 1 1 calc R U . . .
C203 C 0.9342(9) 0.9765(8) 0.5977(7) 0.094(4) Uani 1 1 d . U . . .
H20I H 0.954146 0.935646 0.578136 0.112 Uiso 1 1 calc R U . . .
H20J H 0.903629 0.951257 0.641146 0.112 Uiso 1 1 calc R U . . .
C101 C 0.9715(11) 1.1442(10) -0.1778(8) 0.118(5) Uani 1 1 d . U . . .
H10L H 1.025561 1.172415 -0.205529 0.177 Uiso 1 1 calc R U . . .
H10M H 0.978528 1.184451 -0.138846 0.177 Uiso 1 1 calc R U . . .
H10N H 0.918579 1.132664 -0.206087 0.177 Uiso 1 1 calc R U . . .
C302 C 0.8446(10) 0.7722(9) 0.7462(9) 0.118(5) Uani 1 1 d . U . . .
H30G H 0.820430 0.792272 0.708147 0.142 Uiso 1 1 calc R U . . .
H30H H 0.835882 0.796736 0.790033 0.142 Uiso 1 1 calc R U . . .
C205 C 1.0919(9) 1.0675(9) 0.6618(8) 0.103(4) Uani 1 1 d . U . . .
H20K H 1.063167 1.039234 0.705120 0.123 Uiso 1 1 calc R U . . .
H20L H 1.112980 1.029227 0.639257 0.123 Uiso 1 1 calc R U . . .
C204 C 1.0199(9) 1.0737(9) 0.6129(8) 0.102(4) Uani 1 1 d . U . . .
H20M H 1.048213 1.100405 0.569133 0.123 Uiso 1 1 calc R U . . .
H20N H 1.000244 1.113488 0.634939 0.123 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 S1 S2 102.41(18) . . ?
C46 S2 S1 102.9(2) . . ?
C46 N4 C48 108.8(5) . . ?
C46 N4 C61 126.0(5) . . ?
C48 N4 C61 125.2(5) . . ?
C1 N1 C2 110.6(4) . . ?
C1 N1 C4 121.6(4) . . ?
C2 N1 C4 127.8(4) . . ?
C3 N2 C1 108.5(5) . . ?
C3 N2 C16 124.1(5) . . ?
C1 N2 C16 127.3(5) . . ?
C46 N3 C47 109.6(5) . . ?
C46 N3 C49 121.2(5) . . ?
C47 N3 C49 129.2(5) . . ?
C87 C86 F26 116.1(5) . . ?
C87 C86 C85 125.4(6) . . ?
F26 C86 C85 118.4(5) . . ?
F27 C87 C86 121.1(6) . . ?
F27 C87 C88 119.4(6) . . ?
C86 C87 C88 119.5(6) . . ?
C62 C61 C66 124.8(6) . . ?
C62 C61 N4 119.3(5) . . ?
C66 C61 N4 115.7(5) . . ?
F6 C35 C36 114.9(5) . . ?
F6 C35 C34 121.3(5) . . ?
C36 C35 C34 123.7(6) . . ?
C45 C40 C41 114.1(5) . . ?
C45 C40 B1 120.4(5) . . ?
C41 C40 B1 125.4(5) . . ?
N4 C46 N3 107.3(5) . . ?
N4 C46 S2 125.7(4) . . ?
N3 C46 S2 126.3(4) . . ?
F30 C90 C89 114.2(5) . . ?
F30 C90 C85 123.0(5) . . ?
C89 C90 C85 122.8(6) . . ?
C64 C65 C66 122.8(6) . . ?
C64 C65 H65 118.6 . . ?
C66 C65 H65 118.6 . . ?
C65 C66 C61 115.3(6) . . ?
C65 C66 C70 121.8(5) . . ?
C61 C66 C70 122.9(5) . . ?
F29 C89 C88 119.3(6) . . ?
F29 C89 C90 119.4(5) . . ?
C88 C89 C90 121.3(6) . . ?
C35 C34 C39 113.9(6) . . ?
C35 C34 B1 126.4(5) . . ?
C39 C34 B1 119.7(5) . . ?
C65 C64 C63 119.6(6) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
F11 C41 C40 123.1(5) . . ?
F11 C41 C42 112.4(5) . . ?
C40 C41 C42 124.5(5) . . ?
C3 C2 N1 102.5(4) . . ?
C3 C2 B1 121.1(5) . . ?
N1 C2 B1 136.3(5) . . ?
C61 C62 C63 116.5(5) . . ?
C61 C62 C67 123.7(6) . . ?
C63 C62 C67 119.8(5) . . ?
C17 C16 C21 124.3(5) . . ?
C17 C16 N2 116.7(5) . . ?
C21 C16 N2 118.8(5) . . ?
C74 C73 C78 114.1(5) . . ?
C74 C73 B2 120.7(5) . . ?
C78 C73 B2 124.7(5) . . ?
C23 C22 C24 111.1(6) . . ?
C23 C22 C17 111.7(5) . . ?
C24 C22 C17 109.9(5) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C17 C22 H22 108.0 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
N2 C3 C2 111.0(5) . . ?
N2 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
C5 C4 C9 124.0(5) . . ?
C5 C4 N1 118.5(5) . . ?
C9 C4 N1 117.4(5) . . ?
F22 C81 C80 121.6(6) . . ?
F22 C81 C82 119.2(6) . . ?
C80 C81 C82 119.1(6) . . ?
C48 C47 N3 103.7(5) . . ?
C48 C47 B2 121.1(6) . . ?
N3 C47 B2 135.0(6) . . ?
C16 C17 C18 117.1(5) . . ?
C16 C17 C22 123.3(5) . . ?
C18 C17 C22 119.5(5) . . ?
C64 C63 C62 121.0(6) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C59 C58 C60 109.6(5) . . ?
C59 C58 C54 112.5(5) . . ?
C60 C58 C54 111.8(5) . . ?
C59 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C54 C58 H58 107.6 . . ?
C90 C85 C86 112.9(5) . . ?
C90 C85 B2 126.5(5) . . ?
C86 C85 B2 120.5(5) . . ?
F15 C45 C40 120.6(5) . . ?
F15 C45 C44 115.3(5) . . ?
C40 C45 C44 124.1(5) . . ?
C32 C33 F5 115.7(5) . . ?
C32 C33 C28 125.6(6) . . ?
F5 C33 C28 118.2(5) . . ?
N2 C1 N1 107.4(5) . . ?
N2 C1 S1 125.3(4) . . ?
N1 C1 S1 126.9(4) . . ?
F28 C88 C87 121.0(6) . . ?
F28 C88 C89 121.0(6) . . ?
C87 C88 C89 118.0(6) . . ?
C14 C13 C15 110.4(5) . . ?
C14 C13 C9 113.3(5) . . ?
C15 C13 C9 112.3(5) . . ?
C14 C13 H13 106.8 . . ?
C15 C13 H13 106.8 . . ?
C9 C13 H13 106.8 . . ?
C4 C9 C8 116.2(5) . . ?
C4 C9 C13 122.9(5) . . ?
C8 C9 C13 120.9(5) . . ?
F10 C39 C38 116.2(5) . . ?
F10 C39 C34 119.6(5) . . ?
C38 C39 C34 124.2(6) . . ?
C4 C5 C6 116.2(5) . . ?
C4 C5 C10 124.6(5) . . ?
C6 C5 C10 119.1(5) . . ?
C66 C70 C71 112.7(6) . . ?
C66 C70 C72 109.8(6) . . ?
C71 C70 C72 108.1(6) . . ?
C66 C70 H70 108.7 . . ?
C71 C70 H70 108.7 . . ?
C72 C70 H70 108.7 . . ?
F20 C78 C77 113.6(5) . . ?
F20 C78 C73 122.4(5) . . ?
C77 C78 C73 123.8(6) . . ?
F16 C74 C73 119.9(6) . . ?
F16 C74 C75 116.2(6) . . ?
C73 C74 C75 123.8(6) . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C53 C54 C49 115.6(6) . . ?
C53 C54 C58 122.6(5) . . ?
C49 C54 C58 121.8(5) . . ?
C18 C19 C20 122.7(6) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
F8 C37 C36 120.9(6) . . ?
F8 C37 C38 121.4(6) . . ?
C36 C37 C38 117.7(5) . . ?
F9 C38 C39 121.6(6) . . ?
F9 C38 C37 118.4(6) . . ?
C39 C38 C37 120.1(6) . . ?
N4 C48 C47 110.5(6) . . ?
N4 C48 H48 124.8 . . ?
C47 C48 H48 124.8 . . ?
F21 C80 C81 115.5(6) . . ?
F21 C80 C79 120.6(6) . . ?
C81 C80 C79 123.9(6) . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C42 C43 F13 120.6(5) . . ?
C42 C43 C44 120.7(5) . . ?
F13 C43 C44 118.6(5) . . ?
C29 C28 C33 112.0(5) . . ?
C29 C28 B1 126.4(5) . . ?
C33 C28 B1 121.1(5) . . ?
C5 C10 C11 111.6(5) . . ?
C5 C10 C12 111.1(5) . . ?
C11 C10 C12 110.0(5) . . ?
C5 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
F1 C29 C30 113.4(5) . . ?
F1 C29 C28 121.7(5) . . ?
C30 C29 C28 124.9(5) . . ?
C16 C21 C20 115.2(5) . . ?
C16 C21 C25 123.5(5) . . ?
C20 C21 C25 121.3(5) . . ?
C80 C79 C84 114.2(6) . . ?
C80 C79 B2 119.8(5) . . ?
C84 C79 B2 126.0(6) . . ?
F2 C30 C29 121.2(5) . . ?
F2 C30 C31 119.6(5) . . ?
C29 C30 C31 119.2(5) . . ?
C54 C49 C50 123.4(6) . . ?
C54 C49 N3 117.0(5) . . ?
C50 C49 N3 119.6(5) . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F12 C42 C43 120.8(5) . . ?
F12 C42 C41 121.0(5) . . ?
C43 C42 C41 118.1(5) . . ?
F25 C84 C79 121.7(6) . . ?
F25 C84 C83 115.3(6) . . ?
C79 C84 C83 123.0(6) . . ?
C83 C82 F23 121.8(6) . . ?
C83 C82 C81 119.8(6) . . ?
F23 C82 C81 118.5(6) . . ?
C68 C67 C62 112.6(6) . . ?
C68 C67 C69 109.5(6) . . ?
C62 C67 C69 108.9(5) . . ?
C68 C67 H67 108.6 . . ?
C62 C67 H67 108.6 . . ?
C69 C67 H67 108.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
F4 C32 C33 121.4(6) . . ?
F4 C32 C31 118.7(5) . . ?
C33 C32 C31 119.8(5) . . ?
F19 C77 C76 120.6(6) . . ?
F19 C77 C78 120.5(6) . . ?
C76 C77 C78 118.9(6) . . ?
F14 C44 C43 120.8(5) . . ?
F14 C44 C45 120.9(6) . . ?
C43 C44 C45 118.3(5) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C25 C27 114.8(6) . . ?
C21 C25 C26 108.7(5) . . ?
C27 C25 C26 109.0(6) . . ?
C21 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C56 C55 C50 110.0(5) . . ?
C56 C55 C57 108.6(5) . . ?
C50 C55 C57 111.4(5) . . ?
C56 C55 H55 108.9 . . ?
C50 C55 H55 108.9 . . ?
C57 C55 H55 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C51 C50 C49 116.4(5) . . ?
C51 C50 C55 120.0(5) . . ?
C49 C50 C55 123.6(6) . . ?
F7 C36 C35 121.1(6) . . ?
F7 C36 C37 118.5(6) . . ?
C35 C36 C37 120.4(6) . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
F17 C75 C76 121.0(6) . . ?
F17 C75 C74 119.7(6) . . ?
C76 C75 C74 119.3(6) . . ?
C54 C53 C52 122.8(6) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C51 C52 C53 119.1(6) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C50 C51 C52 122.6(6) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C79 B2 C85 110.7(5) . . ?
C79 B2 C47 110.2(5) . . ?
C85 B2 C47 100.7(5) . . ?
C79 B2 C73 104.8(5) . . ?
C85 B2 C73 113.2(5) . . ?
C47 B2 C73 117.2(5) . . ?
F3 C31 C32 120.9(5) . . ?
F3 C31 C30 120.9(6) . . ?
C32 C31 C30 118.2(6) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C82 C83 F24 120.5(6) . . ?
C82 C83 C84 120.0(6) . . ?
F24 C83 C84 119.4(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C75 C76 F18 121.0(7) . . ?
C75 C76 C77 119.9(6) . . ?
F18 C76 C77 119.0(6) . . ?
C40 B1 C34 111.8(5) . . ?
C40 B1 C28 111.7(5) . . ?
C34 B1 C28 106.6(4) . . ?
C40 B1 C2 101.4(4) . . ?
C34 B1 C2 110.0(5) . . ?
C28 B1 C2 115.3(5) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C304 O300 C301 103.4(9) . . ?
O300 C304 C303 107.2(9) . . ?
O300 C304 H30A 110.3 . . ?
C303 C304 H30A 110.3 . . ?
O300 C304 H30B 110.3 . . ?
C303 C304 H30B 110.3 . . ?
H30A C304 H30B 108.5 . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C102 C103 C104 111.4(9) . . ?
C102 C103 H10D 109.3 . . ?
C104 C103 H10D 109.3 . . ?
C102 C103 H10E 109.3 . . ?
C104 C103 H10E 109.3 . . ?
H10D C103 H10E 108.0 . . ?
C104 C105 C106 111.8(9) . . ?
C104 C105 H10F 109.2 . . ?
C106 C105 H10F 109.2 . . ?
C104 C105 H10G 109.2 . . ?
C106 C105 H10G 109.2 . . ?
H10F C105 H10G 107.9 . . ?
C105 C104 C103 113.6(9) . . ?
C105 C104 H10H 108.8 . . ?
C103 C104 H10H 108.8 . . ?
C105 C104 H10I 108.8 . . ?
C103 C104 H10I 108.8 . . ?
H10H C104 H10I 107.7 . . ?
C201 C202 C203 110.1(10) . . ?
C201 C202 H20A 109.6 . . ?
C203 C202 H20A 109.6 . . ?
C201 C202 H20B 109.6 . . ?
C203 C202 H20B 109.6 . . ?
H20A C202 H20B 108.2 . . ?
C304 C303 C302 100.5(10) . . ?
C304 C303 H30C 111.7 . . ?
C302 C303 H30C 111.7 . . ?
C304 C303 H30D 111.7 . . ?
C302 C303 H30D 111.7 . . ?
H30C C303 H30D 109.4 . . ?
C101 C102 C103 112.4(11) . . ?
C101 C102 H10J 109.1 . . ?
C103 C102 H10J 109.1 . . ?
C101 C102 H10K 109.1 . . ?
C103 C102 H10K 109.1 . . ?
H10J C102 H10K 107.9 . . ?
C205 C206 H20C 109.5 . . ?
C205 C206 H20D 109.5 . . ?
H20C C206 H20D 109.5 . . ?
C205 C206 H20E 109.5 . . ?
H20C C206 H20E 109.5 . . ?
H20D C206 H20E 109.5 . . ?
C302 C301 O300 107.4(10) . . ?
C302 C301 H30E 110.2 . . ?
O300 C301 H30E 110.2 . . ?
C302 C301 H30F 110.2 . . ?
O300 C301 H30F 110.2 . . ?
H30E C301 H30F 108.5 . . ?
C202 C201 H20F 109.5 . . ?
C202 C201 H20G 109.5 . . ?
H20F C201 H20G 109.5 . . ?
C202 C201 H20H 109.5 . . ?
H20F C201 H20H 109.5 . . ?
H20G C201 H20H 109.5 . . ?
C202 C203 C204 110.2(10) . . ?
C202 C203 H20I 109.6 . . ?
C204 C203 H20I 109.6 . . ?
C202 C203 H20J 109.6 . . ?
C204 C203 H20J 109.6 . . ?
H20I C203 H20J 108.1 . . ?
C102 C101 H10L 109.5 . . ?
C102 C101 H10M 109.5 . . ?
H10L C101 H10M 109.5 . . ?
C102 C101 H10N 109.5 . . ?
H10L C101 H10N 109.5 . . ?
H10M C101 H10N 109.5 . . ?
C301 C302 C303 106.9(11) . . ?
C301 C302 H30G 110.3 . . ?
C303 C302 H30G 110.3 . . ?
C301 C302 H30H 110.3 . . ?
C303 C302 H30H 110.3 . . ?
H30G C302 H30H 108.6 . . ?
C206 C205 C204 110.6(12) . . ?
C206 C205 H20K 109.5 . . ?
C204 C205 H20K 109.5 . . ?
C206 C205 H20L 109.5 . . ?
C204 C205 H20L 109.5 . . ?
H20K C205 H20L 108.1 . . ?
C205 C204 C203 110.8(11) . . ?
C205 C204 H20M 109.5 . . ?
C203 C204 H20M 109.5 . . ?
C205 C204 H20N 109.5 . . ?
C203 C204 H20N 109.5 . . ?
H20M C204 H20N 108.1 . . ?
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
S1 C1 1.732(6) . ?
S1 S2 2.1570(19) . ?
S2 C46 1.731(6) . ?
F26 C86 1.358(7) . ?
F15 C45 1.342(6) . ?
F30 C90 1.355(7) . ?
F20 C78 1.338(7) . ?
F5 C33 1.368(6) . ?
F29 C89 1.352(7) . ?
F14 C44 1.341(7) . ?
F27 C87 1.344(7) . ?
F1 C29 1.349(6) . ?
F21 C80 1.352(7) . ?
F11 C41 1.356(7) . ?
F19 C77 1.344(7) . ?
F6 C35 1.345(7) . ?
F28 C88 1.321(7) . ?
F12 C42 1.320(7) . ?
F13 C43 1.355(6) . ?
F2 C30 1.334(7) . ?
F16 C74 1.327(7) . ?
F10 C39 1.344(7) . ?
F25 C84 1.338(7) . ?
F23 C82 1.361(7) . ?
F8 C37 1.328(7) . ?
F4 C32 1.344(7) . ?
F22 C81 1.353(8) . ?
F7 C36 1.336(7) . ?
F9 C38 1.343(7) . ?
F24 C83 1.344(7) . ?
F3 C31 1.327(7) . ?
F17 C75 1.323(7) . ?
N4 C46 1.327(7) . ?
N4 C48 1.357(8) . ?
N4 C61 1.474(7) . ?
F18 C76 1.358(7) . ?
N1 C1 1.354(7) . ?
N1 C2 1.402(7) . ?
N1 C4 1.464(7) . ?
N2 C3 1.342(7) . ?
N2 C1 1.346(7) . ?
N2 C16 1.450(7) . ?
N3 C46 1.373(7) . ?
N3 C47 1.397(8) . ?
N3 C49 1.464(7) . ?
C86 C87 1.352(9) . ?
C86 C85 1.407(8) . ?
C87 C88 1.372(9) . ?
C61 C62 1.354(8) . ?
C61 C66 1.428(8) . ?
C35 C36 1.375(9) . ?
C35 C34 1.384(8) . ?
C40 C45 1.378(8) . ?
C40 C41 1.379(8) . ?
C40 B1 1.664(8) . ?
C90 C89 1.380(9) . ?
C90 C85 1.382(9) . ?
C65 C64 1.369(9) . ?
C65 C66 1.372(9) . ?
C65 H65 0.9500 . ?
C66 C70 1.504(9) . ?
C89 C88 1.373(9) . ?
C34 C39 1.397(8) . ?
C34 B1 1.670(9) . ?
C64 C63 1.391(9) . ?
C64 H64 0.9500 . ?
C41 C42 1.410(8) . ?
C2 C3 1.389(7) . ?
C2 B1 1.691(8) . ?
C62 C63 1.407(8) . ?
C62 C67 1.531(8) . ?
C16 C17 1.405(8) . ?
C16 C21 1.416(8) . ?
C73 C74 1.378(9) . ?
C73 C78 1.389(8) . ?
C73 B2 1.686(8) . ?
C22 C23 1.514(9) . ?
C22 C24 1.515(9) . ?
C22 C17 1.522(8) . ?
C22 H22 1.0000 . ?
C7 C6 1.351(9) . ?
C7 C8 1.376(9) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.393(8) . ?
C4 C9 1.394(8) . ?
C81 C80 1.370(9) . ?
C81 C82 1.386(10) . ?
C47 C48 1.367(8) . ?
C47 B2 1.679(9) . ?
C17 C18 1.414(8) . ?
C63 H63 0.9500 . ?
C58 C59 1.506(9) . ?
C58 C60 1.525(8) . ?
C58 C54 1.530(8) . ?
C58 H58 1.0000 . ?
C85 B2 1.670(9) . ?
C45 C44 1.395(8) . ?
C33 C32 1.365(8) . ?
C33 C28 1.396(7) . ?
C13 C14 1.526(8) . ?
C13 C15 1.533(8) . ?
C13 C9 1.537(7) . ?
C13 H13 1.0000 . ?
C9 C8 1.398(8) . ?
C39 C38 1.363(8) . ?
C5 C6 1.405(8) . ?
C5 C10 1.518(8) . ?
C70 C71 1.532(9) . ?
C70 C72 1.548(10) . ?
C70 H70 1.0000 . ?
C78 C77 1.389(8) . ?
C74 C75 1.398(8) . ?
C8 H8 0.9500 . ?
C54 C53 1.391(9) . ?
C54 C49 1.414(8) . ?
C19 C18 1.370(9) . ?
C19 C20 1.380(9) . ?
C19 H19 0.9500 . ?
C37 C36 1.386(9) . ?
C37 C38 1.389(9) . ?
C48 H48 0.9500 . ?
C80 C79 1.388(9) . ?
C20 C21 1.418(8) . ?
C20 H20 0.9500 . ?
C6 H6 0.9500 . ?
C43 C42 1.352(8) . ?
C43 C44 1.388(9) . ?
C28 C29 1.386(8) . ?
C28 B1 1.680(8) . ?
C10 C11 1.532(9) . ?
C10 C12 1.553(8) . ?
C10 H10 1.0000 . ?
C29 C30 1.384(8) . ?
C21 C25 1.497(9) . ?
C79 C84 1.390(9) . ?
C79 B2 1.670(9) . ?
C30 C31 1.395(8) . ?
C49 C50 1.430(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C84 C83 1.393(9) . ?
C82 C83 1.338(10) . ?
C67 C68 1.515(10) . ?
C67 C69 1.536(10) . ?
C67 H67 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C32 C31 1.368(9) . ?
C77 C76 1.377(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C25 C27 1.508(9) . ?
C25 C26 1.549(10) . ?
C25 H25 1.0000 . ?
C55 C56 1.537(10) . ?
C55 C50 1.538(8) . ?
C55 C57 1.549(9) . ?
C55 H55 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C50 C51 1.376(9) . ?
C18 H18 0.9500 . ?
C75 C76 1.355(10) . ?
C53 C52 1.393(9) . ?
C53 H53 0.9500 . ?
C52 C51 1.384(9) . ?
C52 H52 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C51 H51 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O300 C304 1.412(12) . ?
O300 C301 1.470(13) . ?
C304 C303 1.499(13) . ?
C304 H30A 0.9900 . ?
C304 H30B 0.9900 . ?
C106 C105 1.506(12) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C103 C102 1.534(15) . ?
C103 C104 1.581(13) . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C105 C104 1.478(13) . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C202 C201 1.463(14) . ?
C202 C203 1.464(15) . ?
C202 H20A 0.9900 . ?
C202 H20B 0.9900 . ?
C303 C302 1.503(15) . ?
C303 H30C 0.9900 . ?
C303 H30D 0.9900 . ?
C102 C101 1.448(15) . ?
C102 H10J 0.9900 . ?
C102 H10K 0.9900 . ?
C206 C205 1.462(15) . ?
C206 H20C 0.9800 . ?
C206 H20D 0.9800 . ?
C206 H20E 0.9800 . ?
C301 C302 1.467(16) . ?
C301 H30E 0.9900 . ?
C301 H30F 0.9900 . ?
C201 H20F 0.9800 . ?
C201 H20G 0.9800 . ?
C201 H20H 0.9800 . ?
C203 C204 1.596(16) . ?
C203 H20I 0.9900 . ?
C203 H20J 0.9900 . ?
C101 H10L 0.9800 . ?
C101 H10M 0.9800 . ?
C101 H10N 0.9800 . ?
C302 H30G 0.9900 . ?
C302 H30H 0.9900 . ?
C205 C204 1.589(19) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C204 H20M 0.9900 . ?
C204 H20N 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
F26 C86 C87 F27 -2.9(8) . . . . ?
C85 C86 C87 F27 178.7(5) . . . . ?
F26 C86 C87 C88 178.8(5) . . . . ?
C85 C86 C87 C88 0.5(9) . . . . ?
C46 N4 C61 C62 104.3(7) . . . . ?
C48 N4 C61 C62 -74.1(8) . . . . ?
C46 N4 C61 C66 -80.7(7) . . . . ?
C48 N4 C61 C66 100.9(7) . . . . ?
C48 N4 C46 N3 -0.7(6) . . . . ?
C61 N4 C46 N3 -179.3(5) . . . . ?
C48 N4 C46 S2 -171.8(4) . . . . ?
C61 N4 C46 S2 9.5(8) . . . . ?
C47 N3 C46 N4 -0.9(6) . . . . ?
C49 N3 C46 N4 178.4(5) . . . . ?
C47 N3 C46 S2 170.2(4) . . . . ?
C49 N3 C46 S2 -10.5(8) . . . . ?
S1 S2 C46 N4 -80.0(5) . . . . ?
S1 S2 C46 N3 110.5(5) . . . . ?
C64 C65 C66 C61 3.8(9) . . . . ?
C64 C65 C66 C70 -172.6(6) . . . . ?
C62 C61 C66 C65 -5.1(9) . . . . ?
N4 C61 C66 C65 -179.8(5) . . . . ?
C62 C61 C66 C70 171.3(6) . . . . ?
N4 C61 C66 C70 -3.3(9) . . . . ?
F30 C90 C89 F29 0.0(8) . . . . ?
C85 C90 C89 F29 -179.3(5) . . . . ?
F30 C90 C89 C88 -179.9(5) . . . . ?
C85 C90 C89 C88 0.8(9) . . . . ?
F6 C35 C34 C39 -178.1(5) . . . . ?
C36 C35 C34 C39 -0.1(9) . . . . ?
F6 C35 C34 B1 1.5(9) . . . . ?
C36 C35 C34 B1 179.4(6) . . . . ?
C66 C65 C64 C63 -2.5(10) . . . . ?
C45 C40 C41 F11 -179.7(5) . . . . ?
B1 C40 C41 F11 -2.8(9) . . . . ?
C45 C40 C41 C42 -0.8(8) . . . . ?
B1 C40 C41 C42 176.1(5) . . . . ?
C1 N1 C2 C3 0.9(6) . . . . ?
C4 N1 C2 C3 -178.6(5) . . . . ?
C1 N1 C2 B1 -174.9(6) . . . . ?
C4 N1 C2 B1 5.6(10) . . . . ?
C66 C61 C62 C63 4.7(9) . . . . ?
N4 C61 C62 C63 179.2(5) . . . . ?
C66 C61 C62 C67 -172.7(6) . . . . ?
N4 C61 C62 C67 1.7(9) . . . . ?
C3 N2 C16 C17 98.6(6) . . . . ?
C1 N2 C16 C17 -77.6(7) . . . . ?
C3 N2 C16 C21 -77.6(7) . . . . ?
C1 N2 C16 C21 106.1(6) . . . . ?
C1 N2 C3 C2 0.7(6) . . . . ?
C16 N2 C3 C2 -176.2(5) . . . . ?
N1 C2 C3 N2 -0.9(6) . . . . ?
B1 C2 C3 N2 175.7(5) . . . . ?
C1 N1 C4 C5 75.0(7) . . . . ?
C2 N1 C4 C5 -105.6(6) . . . . ?
C1 N1 C4 C9 -103.4(6) . . . . ?
C2 N1 C4 C9 76.1(7) . . . . ?
C46 N3 C47 C48 2.0(6) . . . . ?
C49 N3 C47 C48 -177.2(5) . . . . ?
C46 N3 C47 B2 -172.6(6) . . . . ?
C49 N3 C47 B2 8.2(10) . . . . ?
C21 C16 C17 C18 -2.6(9) . . . . ?
N2 C16 C17 C18 -178.6(5) . . . . ?
C21 C16 C17 C22 173.7(6) . . . . ?
N2 C16 C17 C22 -2.3(8) . . . . ?
C23 C22 C17 C16 132.6(6) . . . . ?
C24 C22 C17 C16 -103.6(7) . . . . ?
C23 C22 C17 C18 -51.2(7) . . . . ?
C24 C22 C17 C18 72.6(7) . . . . ?
C65 C64 C63 C62 2.0(10) . . . . ?
C61 C62 C63 C64 -3.0(9) . . . . ?
C67 C62 C63 C64 174.6(6) . . . . ?
F30 C90 C85 C86 179.7(5) . . . . ?
C89 C90 C85 C86 -1.0(8) . . . . ?
F30 C90 C85 B2 -2.9(9) . . . . ?
C89 C90 C85 B2 176.3(5) . . . . ?
C87 C86 C85 C90 0.4(9) . . . . ?
F26 C86 C85 C90 -178.0(5) . . . . ?
C87 C86 C85 B2 -177.1(6) . . . . ?
F26 C86 C85 B2 4.5(8) . . . . ?
C41 C40 C45 F15 -179.0(5) . . . . ?
B1 C40 C45 F15 4.0(8) . . . . ?
C41 C40 C45 C44 1.5(8) . . . . ?
B1 C40 C45 C44 -175.6(5) . . . . ?
C3 N2 C1 N1 -0.1(6) . . . . ?
C16 N2 C1 N1 176.7(5) . . . . ?
C3 N2 C1 S1 -173.5(4) . . . . ?
C16 N2 C1 S1 3.2(8) . . . . ?
C2 N1 C1 N2 -0.6(6) . . . . ?
C4 N1 C1 N2 179.0(4) . . . . ?
C2 N1 C1 S1 172.7(4) . . . . ?
C4 N1 C1 S1 -7.7(7) . . . . ?
S2 S1 C1 N2 -75.7(5) . . . . ?
S2 S1 C1 N1 112.1(5) . . . . ?
F27 C87 C88 F28 1.6(9) . . . . ?
C86 C87 C88 F28 179.8(5) . . . . ?
F27 C87 C88 C89 -179.0(5) . . . . ?
C86 C87 C88 C89 -0.7(9) . . . . ?
F29 C89 C88 F28 -0.3(8) . . . . ?
C90 C89 C88 F28 179.6(5) . . . . ?
F29 C89 C88 C87 -179.8(5) . . . . ?
C90 C89 C88 C87 0.1(9) . . . . ?
C5 C4 C9 C8 0.9(8) . . . . ?
N1 C4 C9 C8 179.2(5) . . . . ?
C5 C4 C9 C13 178.9(5) . . . . ?
N1 C4 C9 C13 -2.8(8) . . . . ?
C14 C13 C9 C4 -162.2(6) . . . . ?
C15 C13 C9 C4 71.8(7) . . . . ?
C14 C13 C9 C8 15.7(8) . . . . ?
C15 C13 C9 C8 -110.3(6) . . . . ?
C35 C34 C39 F10 176.0(5) . . . . ?
B1 C34 C39 F10 -3.6(8) . . . . ?
C35 C34 C39 C38 -1.8(9) . . . . ?
B1 C34 C39 C38 178.7(5) . . . . ?
C9 C4 C5 C6 -1.5(8) . . . . ?
N1 C4 C5 C6 -179.8(5) . . . . ?
C9 C4 C5 C10 -178.7(5) . . . . ?
N1 C4 C5 C10 3.1(8) . . . . ?
C65 C66 C70 C71 -36.6(9) . . . . ?
C61 C66 C70 C71 147.2(6) . . . . ?
C65 C66 C70 C72 83.9(8) . . . . ?
C61 C66 C70 C72 -92.3(7) . . . . ?
C74 C73 C78 F20 177.1(6) . . . . ?
B2 C73 C78 F20 5.9(9) . . . . ?
C74 C73 C78 C77 2.3(9) . . . . ?
B2 C73 C78 C77 -169.0(6) . . . . ?
C78 C73 C74 F16 -176.2(6) . . . . ?
B2 C73 C74 F16 -4.5(9) . . . . ?
C78 C73 C74 C75 0.5(10) . . . . ?
B2 C73 C74 C75 172.2(6) . . . . ?
C6 C7 C8 C9 -0.7(9) . . . . ?
C4 C9 C8 C7 0.2(8) . . . . ?
C13 C9 C8 C7 -177.8(6) . . . . ?
C59 C58 C54 C53 -101.7(7) . . . . ?
C60 C58 C54 C53 22.2(9) . . . . ?
C59 C58 C54 C49 78.9(8) . . . . ?
C60 C58 C54 C49 -157.2(6) . . . . ?
F10 C39 C38 F9 3.7(8) . . . . ?
C34 C39 C38 F9 -178.5(5) . . . . ?
F10 C39 C38 C37 -176.4(5) . . . . ?
C34 C39 C38 C37 1.4(9) . . . . ?
F8 C37 C38 F9 -1.1(9) . . . . ?
C36 C37 C38 F9 -179.2(5) . . . . ?
F8 C37 C38 C39 179.0(5) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
C46 N4 C48 C47 2.0(7) . . . . ?
C61 N4 C48 C47 -179.3(5) . . . . ?
N3 C47 C48 N4 -2.4(6) . . . . ?
B2 C47 C48 N4 173.1(5) . . . . ?
F22 C81 C80 F21 2.9(9) . . . . ?
C82 C81 C80 F21 -175.4(6) . . . . ?
F22 C81 C80 C79 -179.8(6) . . . . ?
C82 C81 C80 C79 1.9(10) . . . . ?
C18 C19 C20 C21 -0.8(10) . . . . ?
C8 C7 C6 C5 0.0(10) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C10 C5 C6 C7 178.3(6) . . . . ?
C32 C33 C28 C29 -0.7(9) . . . . ?
F5 C33 C28 C29 -173.0(5) . . . . ?
C32 C33 C28 B1 172.1(6) . . . . ?
F5 C33 C28 B1 -0.2(8) . . . . ?
C4 C5 C10 C11 111.1(6) . . . . ?
C6 C5 C10 C11 -65.9(7) . . . . ?
C4 C5 C10 C12 -125.7(6) . . . . ?
C6 C5 C10 C12 57.2(7) . . . . ?
C33 C28 C29 F1 178.8(5) . . . . ?
B1 C28 C29 F1 6.5(9) . . . . ?
C33 C28 C29 C30 -1.4(9) . . . . ?
B1 C28 C29 C30 -173.7(5) . . . . ?
C17 C16 C21 C20 2.0(9) . . . . ?
N2 C16 C21 C20 178.0(5) . . . . ?
C17 C16 C21 C25 -176.4(6) . . . . ?
N2 C16 C21 C25 -0.4(9) . . . . ?
C19 C20 C21 C16 -0.3(9) . . . . ?
C19 C20 C21 C25 178.1(6) . . . . ?
F21 C80 C79 C84 176.5(6) . . . . ?
C81 C80 C79 C84 -0.7(10) . . . . ?
F21 C80 C79 B2 -1.5(9) . . . . ?
C81 C80 C79 B2 -178.6(6) . . . . ?
F1 C29 C30 F2 0.4(8) . . . . ?
C28 C29 C30 F2 -179.4(5) . . . . ?
F1 C29 C30 C31 -179.7(5) . . . . ?
C28 C29 C30 C31 0.6(9) . . . . ?
C53 C54 C49 C50 -0.9(9) . . . . ?
C58 C54 C49 C50 178.5(6) . . . . ?
C53 C54 C49 N3 177.9(5) . . . . ?
C58 C54 C49 N3 -2.7(8) . . . . ?
C46 N3 C49 C54 -103.4(6) . . . . ?
C47 N3 C49 C54 75.7(8) . . . . ?
C46 N3 C49 C50 75.4(7) . . . . ?
C47 N3 C49 C50 -105.4(7) . . . . ?
F13 C43 C42 F12 -3.8(9) . . . . ?
C44 C43 C42 F12 178.1(5) . . . . ?
F13 C43 C42 C41 179.1(5) . . . . ?
C44 C43 C42 C41 1.0(9) . . . . ?
F11 C41 C42 F12 1.6(8) . . . . ?
C40 C41 C42 F12 -177.5(5) . . . . ?
F11 C41 C42 C43 178.6(5) . . . . ?
C40 C41 C42 C43 -0.4(9) . . . . ?
C80 C79 C84 F25 -179.4(6) . . . . ?
B2 C79 C84 F25 -1.6(10) . . . . ?
C80 C79 C84 C83 -0.7(9) . . . . ?
B2 C79 C84 C83 177.1(6) . . . . ?
F22 C81 C82 C83 179.9(6) . . . . ?
C80 C81 C82 C83 -1.8(10) . . . . ?
F22 C81 C82 F23 0.0(9) . . . . ?
C80 C81 C82 F23 178.3(6) . . . . ?
C61 C62 C67 C68 -130.1(6) . . . . ?
C63 C62 C67 C68 52.5(8) . . . . ?
C61 C62 C67 C69 108.3(7) . . . . ?
C63 C62 C67 C69 -69.1(8) . . . . ?
F5 C33 C32 F4 -6.6(9) . . . . ?
C28 C33 C32 F4 -179.1(6) . . . . ?
F5 C33 C32 C31 176.0(6) . . . . ?
C28 C33 C32 C31 3.5(10) . . . . ?
F20 C78 C77 F19 -0.3(8) . . . . ?
C73 C78 C77 F19 175.0(6) . . . . ?
F20 C78 C77 C76 -179.8(6) . . . . ?
C73 C78 C77 C76 -4.5(10) . . . . ?
C42 C43 C44 F14 179.3(5) . . . . ?
F13 C43 C44 F14 1.2(9) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
F13 C43 C44 C45 -178.5(5) . . . . ?
F15 C45 C44 F14 -0.2(8) . . . . ?
C40 C45 C44 F14 179.4(5) . . . . ?
F15 C45 C44 C43 179.5(5) . . . . ?
C40 C45 C44 C43 -0.9(9) . . . . ?
C16 C21 C25 C27 -130.8(6) . . . . ?
C20 C21 C25 C27 50.9(8) . . . . ?
C16 C21 C25 C26 106.9(7) . . . . ?
C20 C21 C25 C26 -71.4(7) . . . . ?
C54 C49 C50 C51 1.0(9) . . . . ?
N3 C49 C50 C51 -177.8(6) . . . . ?
C54 C49 C50 C55 -178.4(6) . . . . ?
N3 C49 C50 C55 2.8(9) . . . . ?
C56 C55 C50 C51 54.8(8) . . . . ?
C57 C55 C50 C51 -65.7(8) . . . . ?
C56 C55 C50 C49 -125.8(6) . . . . ?
C57 C55 C50 C49 113.6(7) . . . . ?
F6 C35 C36 F7 -1.6(8) . . . . ?
C34 C35 C36 F7 -179.7(5) . . . . ?
F6 C35 C36 C37 -179.6(5) . . . . ?
C34 C35 C36 C37 2.3(9) . . . . ?
F8 C37 C36 F7 1.1(9) . . . . ?
C38 C37 C36 F7 179.3(5) . . . . ?
F8 C37 C36 C35 179.2(5) . . . . ?
C38 C37 C36 C35 -2.7(9) . . . . ?
C20 C19 C18 C17 0.2(9) . . . . ?
C16 C17 C18 C19 1.4(8) . . . . ?
C22 C17 C18 C19 -175.1(5) . . . . ?
F16 C74 C75 F17 -4.6(9) . . . . ?
C73 C74 C75 F17 178.6(6) . . . . ?
F16 C74 C75 C76 175.8(6) . . . . ?
C73 C74 C75 C76 -1.0(11) . . . . ?
C49 C54 C53 C52 1.8(10) . . . . ?
C58 C54 C53 C52 -177.6(7) . . . . ?
C54 C53 C52 C51 -2.7(11) . . . . ?
C49 C50 C51 C52 -1.9(10) . . . . ?
C55 C50 C51 C52 177.5(7) . . . . ?
C53 C52 C51 C50 2.8(11) . . . . ?
C80 C79 B2 C85 76.7(7) . . . . ?
C84 C79 B2 C85 -101.0(7) . . . . ?
C80 C79 B2 C47 -172.7(6) . . . . ?
C84 C79 B2 C47 9.6(9) . . . . ?
C80 C79 B2 C73 -45.7(7) . . . . ?
C84 C79 B2 C73 136.6(6) . . . . ?
C90 C85 B2 C79 -5.1(8) . . . . ?
C86 C85 B2 C79 172.0(5) . . . . ?
C90 C85 B2 C47 -121.7(6) . . . . ?
C86 C85 B2 C47 55.4(6) . . . . ?
C90 C85 B2 C73 112.3(6) . . . . ?
C86 C85 B2 C73 -70.6(7) . . . . ?
C48 C47 B2 C79 -88.8(7) . . . . ?
N3 C47 B2 C79 85.1(8) . . . . ?
C48 C47 B2 C85 28.2(7) . . . . ?
N3 C47 B2 C85 -157.9(6) . . . . ?
C48 C47 B2 C73 151.5(6) . . . . ?
N3 C47 B2 C73 -34.7(9) . . . . ?
C74 C73 B2 C79 -49.0(7) . . . . ?
C78 C73 B2 C79 121.7(6) . . . . ?
C74 C73 B2 C85 -169.8(6) . . . . ?
C78 C73 B2 C85 0.9(9) . . . . ?
C74 C73 B2 C47 73.6(8) . . . . ?
C78 C73 B2 C47 -115.7(7) . . . . ?
F4 C32 C31 F3 0.5(9) . . . . ?
C33 C32 C31 F3 177.9(6) . . . . ?
F4 C32 C31 C30 178.4(6) . . . . ?
C33 C32 C31 C30 -4.2(10) . . . . ?
F2 C30 C31 F3 0.2(9) . . . . ?
C29 C30 C31 F3 -179.8(5) . . . . ?
F2 C30 C31 C32 -177.7(6) . . . . ?
C29 C30 C31 C32 2.3(9) . . . . ?
F23 C82 C83 F24 -0.7(10) . . . . ?
C81 C82 C83 F24 179.5(6) . . . . ?
F23 C82 C83 C84 -179.6(6) . . . . ?
C81 C82 C83 C84 0.5(10) . . . . ?
F25 C84 C83 C82 179.6(6) . . . . ?
C79 C84 C83 C82 0.8(10) . . . . ?
F25 C84 C83 F24 0.6(9) . . . . ?
C79 C84 C83 F24 -178.2(6) . . . . ?
F17 C75 C76 F18 2.8(11) . . . . ?
C74 C75 C76 F18 -177.7(6) . . . . ?
F17 C75 C76 C77 179.1(6) . . . . ?
C74 C75 C76 C77 -1.4(11) . . . . ?
F19 C77 C76 C75 -175.6(6) . . . . ?
C78 C77 C76 C75 3.9(10) . . . . ?
F19 C77 C76 F18 0.8(10) . . . . ?
C78 C77 C76 F18 -179.7(6) . . . . ?
C45 C40 B1 C34 171.0(5) . . . . ?
C41 C40 B1 C34 -5.7(8) . . . . ?
C45 C40 B1 C28 -69.6(6) . . . . ?
C41 C40 B1 C28 113.7(6) . . . . ?
C45 C40 B1 C2 53.8(6) . . . . ?
C41 C40 B1 C2 -122.9(6) . . . . ?
C35 C34 B1 C40 -98.1(7) . . . . ?
C39 C34 B1 C40 81.5(6) . . . . ?
C35 C34 B1 C28 139.5(6) . . . . ?
C39 C34 B1 C28 -40.9(7) . . . . ?
C35 C34 B1 C2 13.8(8) . . . . ?
C39 C34 B1 C2 -166.6(5) . . . . ?
C29 C28 B1 C40 0.6(8) . . . . ?
C33 C28 B1 C40 -171.1(5) . . . . ?
C29 C28 B1 C34 123.0(6) . . . . ?
C33 C28 B1 C34 -48.6(7) . . . . ?
C29 C28 B1 C2 -114.6(6) . . . . ?
C33 C28 B1 C2 73.8(7) . . . . ?
C3 C2 B1 C40 27.6(7) . . . . ?
N1 C2 B1 C40 -157.2(6) . . . . ?
C3 C2 B1 C34 -90.9(6) . . . . ?
N1 C2 B1 C34 84.3(7) . . . . ?
C3 C2 B1 C28 148.5(5) . . . . ?
N1 C2 B1 C28 -36.3(9) . . . . ?
C301 O300 C304 C303 38.0(12) . . . . ?
C106 C105 C104 C103 -179.2(9) . . . . ?
C102 C103 C104 C105 -174.1(11) . . . . ?
O300 C304 C303 C302 -36.6(12) . . . . ?
C104 C103 C102 C101 -173.0(11) . . . . ?
C304 O300 C301 C302 -23.8(13) . . . . ?
C201 C202 C203 C204 167.1(11) . . . . ?
O300 C301 C302 C303 1.1(15) . . . . ?
C304 C303 C302 C301 20.5(14) . . . . ?
C206 C205 C204 C203 -178.4(11) . . . . ?
C202 C203 C204 C205 -176.7(11) . . . . ?
