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#$Date: 2020-02-28 01:45:40 +0200 (Fri, 28 Feb 2020) $
#$Revision: 248501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134264.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_4134264
loop_
_publ_author_name
'Fujiwara, Toshihiro'
'Muranaka, Atsuya'
'Nishinaga, Tohru'
'Aoyagi, Shinobu'
'Kobayashi, Nagao'
'Uchiyama, Masanobu'
'Otani, Hiroyuki'
'Iyoda, Masahiko'
_publ_section_title
;
 Preparation, Spectroscopic Characterization and Theoretical Study of a
 Three-Dimensional Conjugated 70 π-Electron Thiophene 6-mer Radical
 Cation π-Dimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13573
_journal_year                    2020
_chemical_formula_sum            'C53 H50 Cl2 F6 S6 Sb'
_chemical_formula_weight         1185.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 93.824(7)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.1298(16)
_cell_length_b                   38.475(4)
_cell_length_c                   38.518(4)
_cell_measurement_reflns_used    445902
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      14.091
_cell_measurement_theta_min      0.616
_cell_volume                     20893(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SPring-8 BL02B1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4139
_diffrn_reflns_av_R_equivalents  0.2880
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            430240
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.091
_diffrn_reflns_theta_max         14.091
_diffrn_reflns_theta_min         0.616
_exptl_absorpt_coefficient_mu    0.220
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             9648
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.144
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2449
_refine_ls_number_reflns         35642
_refine_ls_number_restraints     1566
_refine_ls_restrained_S_all      1.814
_refine_ls_R_factor_all          0.2195
_refine_ls_R_factor_gt           0.1667
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3627
_refine_ls_wR_factor_ref         0.3857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21952
_reflns_number_total             35642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13573_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        20894(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134264
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Sb1 Sb 0.53989(8) 0.08419(3) 0.15902(3) 0.0419(3) Uani 1 1 d . . . . .
F1 F 0.4454(7) 0.0532(3) 0.1695(3) 0.071(3) Uani 1 1 d . . . . .
F2 F 0.6315(7) 0.1163(3) 0.1488(3) 0.055(2) Uani 1 1 d . . . . .
F3 F 0.5835(8) 0.0864(2) 0.2053(2) 0.056(3) Uani 1 1 d . . . . .
F4 F 0.4992(8) 0.0831(2) 0.1125(3) 0.058(3) Uani 1 1 d . . . . .
F5 F 0.6239(6) 0.0478(3) 0.1515(2) 0.051(2) Uani 1 1 d . . . . .
F6 F 0.4555(6) 0.1211(3) 0.1658(2) 0.054(2) Uani 1 1 d . . . . .
Sb2 Sb 0.28669(9) 0.11659(3) 0.36424(3) 0.0433(3) Uani 1 1 d . . . . .
F7 F 0.2014(8) 0.0802(3) 0.3612(3) 0.073(3) Uani 1 1 d . . . . .
F8 F 0.3688(8) 0.1549(3) 0.3668(3) 0.071(3) Uani 1 1 d . . . . .
F9 F 0.3798(7) 0.0892(3) 0.3458(3) 0.059(3) Uani 1 1 d . . . . .
F10 F 0.1945(7) 0.1448(3) 0.3838(2) 0.055(3) Uani 1 1 d . . . . .
F11 F 0.2432(7) 0.1302(3) 0.3204(2) 0.060(3) Uani 1 1 d . . . . .
F12 F 0.3297(7) 0.1039(3) 0.4097(2) 0.057(3) Uani 1 1 d . . . . .
Sb3 Sb 0.40922(10) 0.36708(4) 0.13408(4) 0.0565(4) Uani 1 1 d . . . . .
F13 F 0.4841(7) 0.3265(3) 0.1389(2) 0.058(3) Uani 1 1 d . . . . .
F14 F 0.3388(9) 0.4081(3) 0.1311(3) 0.077(3) Uani 1 1 d . . . . .
F15 F 0.3456(9) 0.3516(3) 0.0936(3) 0.080(3) Uani 1 1 d . . . . .
F16 F 0.4671(10) 0.3810(4) 0.1752(3) 0.096(5) Uani 1 1 d . . . . .
F17 F 0.3185(8) 0.3439(3) 0.1591(3) 0.079(4) Uani 1 1 d . . . . .
F18 F 0.5007(7) 0.3866(3) 0.1068(3) 0.069(3) Uani 1 1 d . . . . .
Sb4 Sb 0.24188(9) 0.40728(4) 0.40658(3) 0.0513(4) Uani 1 1 d . U . . .
F19 F 0.2640(11) 0.3621(3) 0.4002(3) 0.094(4) Uani 1 1 d . U . . .
F20 F 0.2191(10) 0.4532(4) 0.4123(3) 0.097(4) Uani 1 1 d . U . . .
F21 F 0.1788(13) 0.4081(4) 0.3637(4) 0.119(5) Uani 1 1 d . U . . .
F22 F 0.3213(11) 0.4050(3) 0.4459(4) 0.100(4) Uani 1 1 d . U . . .
F23 F 0.3344(14) 0.4209(5) 0.3794(5) 0.142(6) Uani 1 1 d . U . . .
F24 F 0.1555(15) 0.3957(6) 0.4396(6) 0.165(6) Uani 1 1 d . U . . .
S1 S -0.2465(3) 0.23244(11) 0.01283(10) 0.0404(9) Uani 1 1 d . . . . .
S2 S -0.1207(3) 0.18597(11) 0.14168(10) 0.0417(9) Uani 1 1 d . . . . .
S3 S -0.0089(3) 0.22778(11) 0.27996(10) 0.0425(10) Uani 1 1 d . . . . .
S4 S -0.0082(3) 0.30680(12) 0.28767(11) 0.0454(10) Uani 1 1 d . . . . .
S5 S -0.1226(3) 0.35428(12) 0.15846(11) 0.0438(10) Uani 1 1 d . . . . .
S6 S -0.2512(3) 0.31091(11) 0.02142(10) 0.0386(9) Uani 1 1 d . . . . .
C1 C -0.3014(10) 0.2600(3) -0.0535(4) 0.037(3) Uani 1 1 d D U . . .
H1 H -0.322649 0.252583 -0.076252 0.044 Uiso 1 1 calc R U . . .
C2 C -0.2796(10) 0.2309(3) -0.0308(3) 0.038(3) Uani 1 1 d D U . . .
C3 C -0.2867(10) 0.1961(3) -0.0412(4) 0.041(3) Uani 1 1 d D U . . .
H3 H -0.305266 0.189658 -0.064484 0.049 Uiso 1 1 calc R U . . .
C4 C -0.2648(10) 0.1717(4) -0.0155(3) 0.041(3) Uani 1 1 d D U . . .
H4 H -0.267263 0.147187 -0.018547 0.049 Uiso 1 1 calc R U . . .
C5 C -0.2393(10) 0.1883(4) 0.0150(3) 0.042(3) Uani 1 1 d D U . . .
C6 C -0.2081(11) 0.1737(4) 0.0483(3) 0.043(3) Uani 1 1 d D U . . .
C7 C -0.1853(11) 0.1646(4) 0.0777(3) 0.045(3) Uani 1 1 d D U . . .
C8 C -0.1558(12) 0.1546(4) 0.1112(4) 0.051(3) Uani 1 1 d D U . . .
C9 C -0.1439(14) 0.1215(4) 0.1249(4) 0.058(3) Uani 1 1 d D U . . .
C10 C -0.1906(18) 0.0887(6) 0.1039(6) 0.082(4) Uani 1 1 d . U . . .
H10A H -0.209457 0.070362 0.120093 0.099 Uiso 1 1 calc R U . . .
H10B H -0.246933 0.095899 0.088970 0.099 Uiso 1 1 calc R U . . .
C11 C -0.120(2) 0.0774(7) 0.0844(7) 0.095(5) Uani 1 1 d . U . . .
H11A H -0.071534 0.064791 0.099130 0.114 Uiso 1 1 calc R U . . .
H11B H -0.089725 0.097317 0.073333 0.114 Uiso 1 1 calc R U . . .
C12 C -0.171(2) 0.0508(8) 0.0539(7) 0.103(5) Uani 1 1 d . U . . .
H12A H -0.120546 0.037365 0.043393 0.124 Uiso 1 1 calc R U . . .
H12B H -0.211816 0.033972 0.065485 0.124 Uiso 1 1 calc R U . . .
C13 C -0.228(2) 0.0681(8) 0.0263(7) 0.107(7) Uani 1 1 d . U . . .
H13A H -0.254807 0.050723 0.009816 0.161 Uiso 1 1 calc R U . . .
H13B H -0.279678 0.080898 0.036315 0.161 Uiso 1 1 calc R U . . .
H13C H -0.188222 0.084298 0.014178 0.161 Uiso 1 1 calc R U . . .
C14 C 0.0637(11) 0.2449(4) 0.3498(4) 0.049(3) Uani 1 1 d D U . . .
H14 H 0.083520 0.233653 0.370949 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0455(11) 0.2203(4) 0.3218(4) 0.046(3) Uani 1 1 d D U . . .
C16 C 0.0711(11) 0.1852(4) 0.3240(4) 0.044(3) Uani 1 1 d D U . . .
H16 H 0.100718 0.175359 0.344589 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0503(10) 0.1658(4) 0.2943(3) 0.044(3) Uani 1 1 d D U . . .
H17 H 0.066829 0.142061 0.291741 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0029(10) 0.1852(4) 0.2691(3) 0.042(3) Uani 1 1 d D U . . .
C19 C -0.0285(10) 0.1732(4) 0.2349(3) 0.039(3) Uani 1 1 d D U . . .
C20 C -0.0553(11) 0.1645(4) 0.2058(3) 0.043(3) Uani 1 1 d D U . . .
C21 C -0.0900(11) 0.1534(4) 0.1733(3) 0.045(3) Uani 1 1 d D U . . .
C22 C -0.1064(13) 0.1207(4) 0.1594(4) 0.053(3) Uani 1 1 d D U . . .
C23 C -0.0858(14) 0.0889(5) 0.1822(5) 0.059(4) Uani 1 1 d . U . . .
H23A H -0.026351 0.092522 0.196816 0.071 Uiso 1 1 calc R U . . .
H23B H -0.077208 0.068273 0.167306 0.071 Uiso 1 1 calc R U . . .
C24 C -0.1710(15) 0.0821(5) 0.2064(6) 0.069(4) Uani 1 1 d . U . . .
H24A H -0.171780 0.100283 0.224576 0.083 Uiso 1 1 calc R U . . .
H24B H -0.232236 0.082771 0.192407 0.083 Uiso 1 1 calc R U . . .
C25 C -0.1574(17) 0.0474(6) 0.2229(7) 0.083(5) Uani 1 1 d . U . . .
H25A H -0.089800 0.045439 0.231296 0.099 Uiso 1 1 calc R U . . .
H25B H -0.195020 0.046866 0.243679 0.099 Uiso 1 1 calc R U . . .
C26 C -0.179(2) 0.0195(7) 0.2043(9) 0.111(8) Uani 1 1 d . U . . .
H26A H -0.166753 -0.001279 0.218468 0.166 Uiso 1 1 calc R U . . .
H26B H -0.246799 0.020302 0.196432 0.166 Uiso 1 1 calc R U . . .
H26C H -0.141050 0.018868 0.183987 0.166 Uiso 1 1 calc R U . . .
C27 C 0.0600(11) 0.2794(4) 0.3536(4) 0.044(3) Uani 1 1 d D U . . .
H27 H 0.075426 0.286744 0.376844 0.053 Uiso 1 1 calc R U . . .
C28 C 0.0377(10) 0.3080(3) 0.3302(3) 0.041(3) Uani 1 1 d D U . . .
C29 C 0.0527(10) 0.3425(3) 0.3402(4) 0.041(3) Uani 1 1 d D U . . .
H29 H 0.076511 0.349023 0.362945 0.050 Uiso 1 1 calc R U . . .
C30 C 0.0298(11) 0.3665(4) 0.3142(3) 0.044(3) Uani 1 1 d D U . . .
H30 H 0.038316 0.390881 0.316660 0.053 Uiso 1 1 calc R U . . .
C31 C -0.0063(10) 0.3507(4) 0.2845(3) 0.039(3) Uani 1 1 d D U . . .
C32 C -0.0376(10) 0.3671(4) 0.2521(3) 0.041(3) Uani 1 1 d D U . . .
C33 C -0.0724(11) 0.3750(4) 0.2236(3) 0.042(3) Uani 1 1 d D U . . .
C34 C -0.1111(11) 0.3851(4) 0.1912(3) 0.043(3) Uani 1 1 d D U . . .
C35 C -0.1494(13) 0.4168(4) 0.1807(4) 0.054(3) Uani 1 1 d D U . . .
C36 C -0.1513(15) 0.4482(5) 0.2056(5) 0.065(4) Uani 1 1 d . U . . .
H36A H -0.209516 0.461966 0.199904 0.078 Uiso 1 1 calc R U . . .
H36B H -0.153451 0.439736 0.229791 0.078 Uiso 1 1 calc R U . . .
C37 C -0.0667(18) 0.4711(6) 0.2032(6) 0.079(4) Uani 1 1 d . U . . .
H37A H -0.060824 0.477262 0.178448 0.095 Uiso 1 1 calc R U . . .
H37B H -0.009243 0.457834 0.211137 0.095 Uiso 1 1 calc R U . . .
C38 C -0.070(2) 0.5052(7) 0.2248(7) 0.094(5) Uani 1 1 d . U . . .
H38A H -0.078017 0.499353 0.249447 0.113 Uiso 1 1 calc R U . . .
H38B H -0.008523 0.517619 0.223805 0.113 Uiso 1 1 calc R U . . .
C39 C -0.137(2) 0.5253(8) 0.2136(8) 0.113(8) Uani 1 1 d . U . . .
H39A H -0.136680 0.546406 0.227811 0.170 Uiso 1 1 calc R U . . .
H39B H -0.128482 0.531548 0.189322 0.170 Uiso 1 1 calc R U . . .
H39C H -0.197949 0.513289 0.214954 0.170 Uiso 1 1 calc R U . . .
C40 C -0.2994(10) 0.2948(4) -0.0509(3) 0.037(3) Uani 1 1 d D U . . .
H40 H -0.313325 0.306100 -0.072594 0.045 Uiso 1 1 calc R U . . .
C41 C -0.2808(10) 0.3187(3) -0.0224(3) 0.039(3) Uani 1 1 d D U . . .
C42 C -0.2871(11) 0.3547(3) -0.0270(4) 0.042(3) Uani 1 1 d D U . . .
H42 H -0.302787 0.364799 -0.049153 0.050 Uiso 1 1 calc R U . . .
C43 C -0.2691(11) 0.3747(4) 0.0026(3) 0.046(3) Uani 1 1 d D U . . .
H43 H -0.270691 0.399365 0.003170 0.055 Uiso 1 1 calc R U . . .
C44 C -0.2489(10) 0.3540(4) 0.0307(3) 0.041(3) Uani 1 1 d D U . . .
C45 C -0.2245(11) 0.3645(4) 0.0661(3) 0.043(3) Uani 1 1 d D U . . .
C46 C -0.2034(11) 0.3745(4) 0.0956(3) 0.043(3) Uani 1 1 d D U . . .
C47 C -0.1772(12) 0.3841(4) 0.1295(3) 0.048(3) Uani 1 1 d D U . . .
C48 C -0.1864(13) 0.4156(4) 0.1461(4) 0.055(3) Uani 1 1 d D U . . .
C49 C -0.2445(14) 0.4457(5) 0.1279(5) 0.063(4) Uani 1 1 d . U . . .
H49A H -0.211779 0.468039 0.133326 0.076 Uiso 1 1 calc R U . . .
H49B H -0.246384 0.442331 0.102403 0.076 Uiso 1 1 calc R U . . .
C50 C -0.3476(15) 0.4481(6) 0.1393(6) 0.070(4) Uani 1 1 d . U . . .
H50A H -0.381438 0.426090 0.133433 0.084 Uiso 1 1 calc R U . . .
H50B H -0.346445 0.451326 0.164828 0.084 Uiso 1 1 calc R U . . .
C51 C -0.3997(16) 0.4783(6) 0.1211(6) 0.075(4) Uani 1 1 d . U . . .
H51A H -0.403946 0.474484 0.095628 0.090 Uiso 1 1 calc R U . . .
H51B H -0.364395 0.500163 0.126044 0.090 Uiso 1 1 calc R U . . .
C52 C -0.5037(17) 0.4813(6) 0.1346(7) 0.088(6) Uani 1 1 d . U . . .
H52A H -0.537254 0.500765 0.122940 0.132 Uiso 1 1 calc R U . . .
H52B H -0.538515 0.459698 0.129485 0.132 Uiso 1 1 calc R U . . .
H52C H -0.499061 0.485314 0.159826 0.132 Uiso 1 1 calc R U . . .
S7 S 0.0175(3) 0.19787(12) 0.01530(11) 0.0457(10) Uani 1 1 d . . . . .
S8 S 0.1453(3) 0.19105(12) 0.15831(11) 0.0452(10) Uani 1 1 d . . . . .
S9 S 0.2413(3) 0.27119(12) 0.27080(11) 0.0433(10) Uani 1 1 d . . . . .
S10 S 0.2163(3) 0.34581(12) 0.24236(12) 0.0478(10) Uani 1 1 d . . . . .
S11 S 0.0763(3) 0.35282(12) 0.09902(12) 0.0478(10) Uani 1 1 d . . . . .
S12 S -0.0129(3) 0.27306(11) -0.01180(11) 0.0426(10) Uani 1 1 d . . . . .
C53 C -0.0471(11) 0.1944(4) -0.0561(4) 0.047(3) Uani 1 1 d D U . . .
H53 H -0.060849 0.177584 -0.073816 0.056 Uiso 1 1 calc R U . . .
C54 C -0.0212(10) 0.1790(4) -0.0231(4) 0.043(3) Uani 1 1 d D U . . .
C55 C -0.0238(11) 0.1433(4) -0.0198(4) 0.046(3) Uani 1 1 d D U . . .
H55 H -0.043041 0.128426 -0.038679 0.055 Uiso 1 1 calc R U . . .
C56 C 0.0034(11) 0.1309(4) 0.0127(4) 0.047(3) Uani 1 1 d D U . . .
H56 H 0.005219 0.106884 0.018602 0.057 Uiso 1 1 calc R U . . .
C57 C 0.0282(11) 0.1576(4) 0.0360(3) 0.046(3) Uani 1 1 d D U . . .
C58 C 0.0611(11) 0.1558(4) 0.0709(3) 0.045(3) Uani 1 1 d D U . . .
C59 C 0.0899(11) 0.1538(4) 0.1016(4) 0.049(3) Uani 1 1 d D U . . .
C60 C 0.1225(11) 0.1526(4) 0.1366(4) 0.051(3) Uani 1 1 d D U . . .
C61 C 0.1411(12) 0.1231(4) 0.1573(4) 0.054(3) Uani 1 1 d D U . . .
C62 C 0.1290(14) 0.0870(5) 0.1438(6) 0.066(4) Uani 1 1 d . U . . .
H62A H 0.101089 0.072476 0.161670 0.079 Uiso 1 1 calc R U . . .
H62B H 0.083881 0.087294 0.122959 0.079 Uiso 1 1 calc R U . . .
C63 C 0.2187(16) 0.0712(5) 0.1345(6) 0.074(4) Uani 1 1 d . U . . .
H63A H 0.265020 0.072820 0.154847 0.088 Uiso 1 1 calc R U . . .
H63B H 0.243940 0.085085 0.115490 0.088 Uiso 1 1 calc R U . . .
C64 C 0.2118(17) 0.0333(6) 0.1228(6) 0.078(5) Uani 1 1 d . U . . .
H64A H 0.167748 0.031978 0.101786 0.093 Uiso 1 1 calc R U . . .
H64B H 0.275012 0.025814 0.116104 0.093 Uiso 1 1 calc R U . . .
C65 C 0.181(2) 0.0096(7) 0.1475(8) 0.113(8) Uani 1 1 d . U . . .
H65A H 0.179006 -0.013875 0.137488 0.170 Uiso 1 1 calc R U . . .
H65B H 0.224940 0.009908 0.168262 0.170 Uiso 1 1 calc R U . . .
H65C H 0.117359 0.016089 0.153902 0.170 Uiso 1 1 calc R U . . .
C66 C 0.2880(11) 0.3159(4) 0.3265(4) 0.046(3) Uani 1 1 d D U . . .
H66 H 0.309926 0.315955 0.350332 0.055 Uiso 1 1 calc R U . . .
C67 C 0.2793(11) 0.2813(3) 0.3136(4) 0.047(3) Uani 1 1 d D U . . .
C68 C 0.3021(11) 0.2509(4) 0.3311(4) 0.050(3) Uani 1 1 d D U . . .
H68 H 0.327502 0.250833 0.354597 0.060 Uiso 1 1 calc R U . . .
C69 C 0.2861(11) 0.2207(4) 0.3127(4) 0.050(3) Uani 1 1 d D U . . .
H69 H 0.296362 0.198097 0.322098 0.060 Uiso 1 1 calc R U . . .
C70 C 0.2526(10) 0.2276(4) 0.2784(3) 0.045(3) Uani 1 1 d D U . . .
C71 C 0.2291(10) 0.2038(4) 0.2522(4) 0.046(3) Uani 1 1 d D U . . .
C72 C 0.2078(11) 0.1871(4) 0.2257(4) 0.050(3) Uani 1 1 d D U . . .
C73 C 0.1779(11) 0.1688(4) 0.1957(4) 0.053(3) Uani 1 1 d D U . . .
C74 C 0.1695(12) 0.1328(4) 0.1919(4) 0.055(3) Uani 1 1 d D U . . .
C75 C 0.1903(13) 0.1079(5) 0.2212(5) 0.063(4) Uani 1 1 d . U . . .
H75A H 0.162034 0.117108 0.242206 0.075 Uiso 1 1 calc R U . . .
H75B H 0.158634 0.085539 0.215230 0.075 Uiso 1 1 calc R U . . .
C76 C 0.2921(15) 0.1012(6) 0.2299(6) 0.075(4) Uani 1 1 d . U . . .
H76A H 0.321669 0.122301 0.240523 0.090 Uiso 1 1 calc R U . . .
H76B H 0.323472 0.096262 0.208184 0.090 Uiso 1 1 calc R U . . .
C77 C 0.3092(17) 0.0701(6) 0.2553(6) 0.081(5) Uani 1 1 d . U . . .
H77A H 0.377795 0.069243 0.262425 0.098 Uiso 1 1 calc R U . . .
H77B H 0.275411 0.075074 0.276489 0.098 Uiso 1 1 calc R U . . .
C78 C 0.281(2) 0.0373(6) 0.2432(7) 0.093(7) Uani 1 1 d . U . . .
H78A H 0.295877 0.020068 0.261560 0.139 Uiso 1 1 calc R U . . .
H78B H 0.213168 0.037327 0.236897 0.139 Uiso 1 1 calc R U . . .
H78C H 0.315952 0.031473 0.222778 0.139 Uiso 1 1 calc R U . . .
C79 C 0.2741(11) 0.3487(4) 0.3148(4) 0.048(3) Uani 1 1 d D U . . .
H79 H 0.288755 0.365404 0.332547 0.058 Uiso 1 1 calc R U . . .
C80 C 0.2432(11) 0.3647(4) 0.2826(4) 0.047(3) Uani 1 1 d D U . . .
C81 C 0.2302(11) 0.4000(4) 0.2798(4) 0.047(3) Uani 1 1 d D U . . .
H81 H 0.242227 0.415227 0.298983 0.056 Uiso 1 1 calc R U . . .
C82 C 0.1987(11) 0.4120(4) 0.2475(3) 0.048(3) Uani 1 1 d D U . . .
H82 H 0.187447 0.435853 0.242123 0.058 Uiso 1 1 calc R U . . .
C83 C 0.1851(11) 0.3850(4) 0.2233(3) 0.046(3) Uani 1 1 d D U . . .
C84 C 0.1533(11) 0.3868(4) 0.1885(3) 0.045(3) Uani 1 1 d D U . . .
C85 C 0.1234(11) 0.3892(4) 0.1581(3) 0.046(3) Uani 1 1 d D U . . .
C86 C 0.0909(11) 0.3906(4) 0.1232(3) 0.047(3) Uani 1 1 d D U . . .
C87 C 0.0668(11) 0.4204(4) 0.1039(4) 0.046(3) Uani 1 1 d D U . . .
C88 C 0.0825(12) 0.4560(5) 0.1188(5) 0.051(3) Uani 1 1 d . U . . .
H88A H 0.074419 0.455271 0.144135 0.061 Uiso 1 1 calc R U . . .
H88B H 0.034278 0.471999 0.108046 0.061 Uiso 1 1 calc R U . . .
C89 C 0.1822(14) 0.4699(5) 0.1126(5) 0.062(4) Uani 1 1 d . U . . .
H89A H 0.228820 0.450903 0.116731 0.075 Uiso 1 1 calc R U . . .
H89B H 0.183618 0.477125 0.087991 0.075 Uiso 1 1 calc R U . . .
C90 C 0.2113(15) 0.5000(6) 0.1355(6) 0.069(4) Uani 1 1 d . U . . .
H90A H 0.267935 0.511000 0.126357 0.082 Uiso 1 1 calc R U . . .
H90B H 0.159610 0.517433 0.134064 0.082 Uiso 1 1 calc R U . . .
C91 C 0.2330(19) 0.4909(7) 0.1720(7) 0.100(7) Uani 1 1 d . U . . .
H91A H 0.251346 0.511950 0.185178 0.150 Uiso 1 1 calc R U . . .
H91B H 0.176804 0.480635 0.181512 0.150 Uiso 1 1 calc R U . . .
H91C H 0.285305 0.474192 0.173792 0.150 Uiso 1 1 calc R U . . .
C92 C -0.0564(11) 0.2272(4) -0.0679(4) 0.048(3) Uani 1 1 d D U . . .
H92 H -0.076554 0.227306 -0.091920 0.058 Uiso 1 1 calc R U . . .
C93 C -0.0451(11) 0.2619(3) -0.0552(4) 0.044(3) Uani 1 1 d D U . . .
C94 C -0.0665(11) 0.2920(4) -0.0734(4) 0.048(3) Uani 1 1 d D U . . .
H94 H -0.086815 0.291789 -0.097415 0.058 Uiso 1 1 calc R U . . .
C95 C -0.0566(10) 0.3224(4) -0.0548(4) 0.047(3) Uani 1 1 d D U . . .
H95 H -0.068513 0.344749 -0.064557 0.056 Uiso 1 1 calc R U . . .
C96 C -0.0272(10) 0.3167(4) -0.0199(3) 0.046(3) Uani 1 1 d D U . . .
C97 C -0.0116(10) 0.3399(4) 0.0073(4) 0.048(3) Uani 1 1 d D U . . .
C98 C 0.0088(11) 0.3585(4) 0.0324(4) 0.050(3) Uani 1 1 d D U . . .
C99 C 0.0348(11) 0.3764(4) 0.0629(4) 0.045(3) Uani 1 1 d D U . . .
C100 C 0.0361(11) 0.4122(4) 0.0692(4) 0.046(3) Uani 1 1 d D U . . .
C101 C -0.0009(12) 0.4381(5) 0.0415(4) 0.051(4) Uani 1 1 d . U . . .
H10C H 0.042613 0.458254 0.041420 0.061 Uiso 1 1 calc R U . . .
H10D H -0.001465 0.426908 0.018297 0.061 Uiso 1 1 calc R U . . .
C102 C -0.1004(14) 0.4508(6) 0.0476(5) 0.070(6) Uani 1 1 d . . . . .
H10E H -0.100134 0.462219 0.070659 0.084 Uiso 1 1 calc R U . . .
H10F H -0.144262 0.430759 0.047624 0.084 Uiso 1 1 calc R U . . .
C103 C -0.1357(16) 0.4767(5) 0.0192(5) 0.068(6) Uani 1 1 d . . . . .
H10G H -0.143473 0.465011 -0.003662 0.082 Uiso 1 1 calc R U . . .
H10H H -0.090073 0.496074 0.017633 0.082 Uiso 1 1 calc R U . . .
C104 C -0.2364(15) 0.4910(6) 0.0306(6) 0.075(6) Uani 1 1 d . . . . .
H10I H -0.262224 0.507751 0.013296 0.112 Uiso 1 1 calc R U . . .
H10J H -0.280686 0.471556 0.032168 0.112 Uiso 1 1 calc R U . . .
H10K H -0.227565 0.502457 0.053352 0.112 Uiso 1 1 calc R U . . .
S13 S 0.5323(3) 0.19231(12) 0.30154(10) 0.0416(10) Uani 1 1 d . . . . .
S14 S 0.6889(3) 0.19285(12) 0.44240(10) 0.0412(9) Uani 1 1 d . . . . .
S15 S 0.7841(3) 0.27617(12) 0.55116(10) 0.0439(10) Uani 1 1 d . . . . .
S16 S 0.7606(3) 0.34995(12) 0.52066(10) 0.0437(10) Uani 1 1 d . . . . .
S17 S 0.5983(3) 0.35107(13) 0.38199(11) 0.0491(11) Uani 1 1 d . . . . .
S18 S 0.4952(3) 0.26540(11) 0.27358(10) 0.0407(9) Uani 1 1 d . . . . .
C105 C 0.4666(10) 0.1865(4) 0.2298(4) 0.044(3) Uani 1 1 d D U . . .
H105 H 0.448851 0.169565 0.212612 0.053 Uiso 1 1 calc R U . . .
C106 C 0.5019(10) 0.1715(4) 0.2627(3) 0.042(3) Uani 1 1 d D U . . .
C107 C 0.5170(10) 0.1360(4) 0.2660(3) 0.040(3) Uani 1 1 d D U . . .
H107 H 0.506154 0.120144 0.247303 0.048 Uiso 1 1 calc R U . . .
C108 C 0.5493(11) 0.1259(4) 0.2991(3) 0.045(3) Uani 1 1 d D U . . .
H108 H 0.559629 0.102308 0.305568 0.054 Uiso 1 1 calc R U . . .
C109 C 0.5654(10) 0.1536(4) 0.3219(3) 0.042(3) Uani 1 1 d D U . . .
C110 C 0.5986(10) 0.1535(4) 0.3563(3) 0.038(3) Uani 1 1 d D U . . .
C111 C 0.6337(10) 0.1538(4) 0.3862(3) 0.037(3) Uani 1 1 d D U . . .
C112 C 0.6654(10) 0.1532(4) 0.4213(3) 0.039(3) Uani 1 1 d D U . . .
C113 C 0.6793(11) 0.1254(4) 0.4437(3) 0.040(3) Uani 1 1 d D U . . .
C114 C 0.6583(11) 0.0894(4) 0.4314(4) 0.044(3) Uani 1 1 d . U . . .
H11C H 0.690760 0.072749 0.447761 0.053 Uiso 1 1 calc R U . . .
H11D H 0.683962 0.086188 0.408359 0.053 Uiso 1 1 calc R U . . .
C115 C 0.5500(12) 0.0813(4) 0.4285(4) 0.047(3) Uani 1 1 d . U . . .
H11E H 0.525485 0.082925 0.451966 0.056 Uiso 1 1 calc R U . . .
H11F H 0.517075 0.099222 0.413699 0.056 Uiso 1 1 calc R U . . .
C116 C 0.5262(13) 0.0457(5) 0.4134(5) 0.051(4) Uani 1 1 d . U . . .
H11G H 0.456633 0.042318 0.412414 0.061 Uiso 1 1 calc R U . . .
H11H H 0.555474 0.027677 0.429056 0.061 Uiso 1 1 calc R U . . .
C117 C 0.5607(13) 0.0408(5) 0.3772(5) 0.053(4) Uani 1 1 d . U . . .
H11I H 0.543580 0.017429 0.368672 0.080 Uiso 1 1 calc R U . . .
H11J H 0.530848 0.058168 0.361395 0.080 Uiso 1 1 calc R U . . .
H11K H 0.629723 0.043521 0.378042 0.080 Uiso 1 1 calc R U . . .
C118 C 0.8438(11) 0.3230(3) 0.6047(4) 0.045(3) Uani 1 1 d D U . . .
H118 H 0.866782 0.323257 0.628476 0.054 Uiso 1 1 calc R U . . .
C119 C 0.8187(11) 0.2882(3) 0.5929(4) 0.042(3) Uani 1 1 d D U . . .
C120 C 0.8192(12) 0.2598(4) 0.6149(4) 0.048(3) Uani 1 1 d D U . . .
H120 H 0.831683 0.261343 0.639437 0.057 Uiso 1 1 calc R U . . .
C121 C 0.7996(11) 0.2290(4) 0.5977(3) 0.048(3) Uani 1 1 d D U . . .
H121 H 0.800964 0.206933 0.608813 0.057 Uiso 1 1 calc R U . . .
C122 C 0.7777(11) 0.2336(4) 0.5621(3) 0.045(3) Uani 1 1 d D U . . .
C123 C 0.7557(11) 0.2094(4) 0.5363(3) 0.042(3) Uani 1 1 d D U . . .
C124 C 0.7383(10) 0.1903(4) 0.5113(3) 0.038(3) Uani 1 1 d D U . . .
C125 C 0.7136(10) 0.1711(3) 0.4811(3) 0.037(3) Uani 1 1 d D U . . .
C126 C 0.7071(10) 0.1355(3) 0.4781(4) 0.038(3) Uani 1 1 d D U . . .
C127 C 0.7232(11) 0.1111(4) 0.5084(4) 0.040(3) Uani 1 1 d . U . . .
H12C H 0.671300 0.093742 0.507604 0.048 Uiso 1 1 calc R U . . .
H12D H 0.720680 0.124386 0.530275 0.048 Uiso 1 1 calc R U . . .
C128 C 0.8183(12) 0.0919(5) 0.5086(4) 0.046(3) Uani 1 1 d . U . . .
H12E H 0.870523 0.109096 0.508553 0.055 Uiso 1 1 calc R U . . .
H12F H 0.820074 0.077576 0.487351 0.055 Uiso 1 1 calc R U . . .
C129 C 0.8327(13) 0.0685(5) 0.5410(4) 0.053(4) Uani 1 1 d . U . . .
H12G H 0.826910 0.082655 0.562249 0.064 Uiso 1 1 calc R U . . .
H12H H 0.782631 0.050461 0.540336 0.064 Uiso 1 1 calc R U . . .
C130 C 0.9290(15) 0.0513(6) 0.5425(5) 0.070(5) Uani 1 1 d . U . . .
H13D H 0.936641 0.036552 0.563236 0.105 Uiso 1 1 calc R U . . .
H13E H 0.934364 0.037003 0.521644 0.105 Uiso 1 1 calc R U . . .
H13F H 0.978586 0.069155 0.543528 0.105 Uiso 1 1 calc R U . . .
C131 C 0.8429(11) 0.3544(4) 0.5907(4) 0.045(3) Uani 1 1 d D U . . .
H131 H 0.867332 0.371475 0.606773 0.054 Uiso 1 1 calc R U . . .
C132 C 0.8139(11) 0.3695(4) 0.5571(4) 0.046(3) Uani 1 1 d D U . . .
C133 C 0.8194(12) 0.4049(4) 0.5509(4) 0.055(3) Uani 1 1 d D U . . .
H133 H 0.845891 0.420501 0.567969 0.066 Uiso 1 1 calc R U . . .
C134 C 0.7845(13) 0.4164(4) 0.5187(4) 0.059(3) Uani 1 1 d D U . . .
H134 H 0.787002 0.439810 0.511000 0.070 Uiso 1 1 calc R U . . .
C135 C 0.7451(12) 0.3890(4) 0.4987(3) 0.052(3) Uani 1 1 d D U . . .
C136 C 0.7039(11) 0.3894(5) 0.4652(3) 0.047(3) Uani 1 1 d D U . . .
C137 C 0.6656(11) 0.3909(5) 0.4358(3) 0.046(3) Uani 1 1 d D U . . .
C138 C 0.6204(12) 0.3909(4) 0.4024(3) 0.049(3) Uani 1 1 d D U . . .
C139 C 0.5946(13) 0.4187(4) 0.3812(4) 0.057(3) Uani 1 1 d D U . . .
C140 C 0.6079(14) 0.4566(4) 0.3921(6) 0.073(4) Uani 1 1 d D U . . .
H14A H 0.662877 0.457676 0.409413 0.087 Uiso 1 1 calc R U . . .
H14B H 0.625215 0.469841 0.371454 0.087 Uiso 1 1 calc R U . . .
C141 C 0.5327(15) 0.4737(6) 0.4061(6) 0.087(4) Uani 1 1 d D U . . .
H14C H 0.475205 0.469363 0.390619 0.104 Uiso 1 1 calc R U . . .
H14D H 0.545829 0.498924 0.405390 0.104 Uiso 1 1 calc R U . . .
C142 C 0.5087(16) 0.4642(7) 0.4443(6) 0.092(5) Uani 1 1 d D U . . .
H14E H 0.486678 0.439819 0.444755 0.111 Uiso 1 1 calc R U . . .
H14F H 0.567343 0.465934 0.459770 0.111 Uiso 1 1 calc R U . . .
C143 C 0.4314(16) 0.4880(7) 0.4590(7) 0.097(7) Uani 1 1 d D U . . .
H14G H 0.420002 0.480703 0.482718 0.146 Uiso 1 1 calc R U . . .
H14H H 0.453217 0.512174 0.459237 0.146 Uiso 1 1 calc R U . . .
H14I H 0.372460 0.486030 0.444204 0.146 Uiso 1 1 calc R U . . .
C144 C 0.4539(10) 0.2189(4) 0.2185(4) 0.043(3) Uani 1 1 d D U . . .
H144 H 0.433528 0.218685 0.194520 0.051 Uiso 1 1 calc R U . . .
C145 C 0.4609(11) 0.2544(4) 0.2310(4) 0.045(3) Uani 1 1 d D U . . .
C146 C 0.4367(11) 0.2835(4) 0.2109(4) 0.047(3) Uani 1 1 d D U . . .
H146 H 0.412647 0.282700 0.187335 0.056 Uiso 1 1 calc R U . . .
C147 C 0.4524(11) 0.3136(4) 0.2299(3) 0.049(3) Uani 1 1 d D U . . .
H147 H 0.445091 0.335947 0.219657 0.058 Uiso 1 1 calc R U . . .
C148 C 0.4797(10) 0.3090(4) 0.2651(3) 0.045(3) Uani 1 1 d D U . . .
C149 C 0.5024(11) 0.3332(4) 0.2908(4) 0.047(3) Uani 1 1 d D U . . .
C150 C 0.5244(11) 0.3515(4) 0.3160(3) 0.046(3) Uani 1 1 d D U . . .
C151 C 0.5501(12) 0.3721(4) 0.3449(4) 0.051(3) Uani 1 1 d D U . . .
C152 C 0.5555(14) 0.4077(4) 0.3484(4) 0.061(3) Uani 1 1 d D U . . .
C153 C 0.5096(19) 0.4321(6) 0.3212(5) 0.088(4) Uani 1 1 d D U . . .
H15A H 0.441457 0.425956 0.318549 0.106 Uiso 1 1 calc R U . . .
H15B H 0.513286 0.455790 0.331264 0.106 Uiso 1 1 calc R U . . .
C154 C 0.541(2) 0.4346(7) 0.2879(6) 0.113(5) Uani 1 1 d D U . . .
H15C H 0.546946 0.411238 0.277618 0.135 Uiso 1 1 calc R U . . .
H15D H 0.602870 0.446454 0.288394 0.135 Uiso 1 1 calc R U . . .
C155 C 0.463(2) 0.4566(8) 0.2661(7) 0.127(6) Uani 1 1 d D U . . .
H15E H 0.399673 0.445115 0.264713 0.153 Uiso 1 1 calc R U . . .
H15F H 0.456880 0.480563 0.275100 0.153 Uiso 1 1 calc R U . . .
C156 C 0.511(3) 0.4553(9) 0.2310(7) 0.152(10) Uani 1 1 d D U . . .
H15G H 0.471943 0.468050 0.213232 0.227 Uiso 1 1 calc R U . . .
H15H H 0.573798 0.466077 0.233957 0.227 Uiso 1 1 calc R U . . .
H15I H 0.517350 0.431100 0.223708 0.227 Uiso 1 1 calc R U . . .
S19 S 0.7392(3) 0.22878(12) 0.24593(10) 0.0440(10) Uani 1 1 d . . . . .
S20 S 0.8694(3) 0.18424(11) 0.37455(10) 0.0418(10) Uani 1 1 d . . . . .
S21 S 1.0014(3) 0.23025(11) 0.50910(10) 0.0405(9) Uani 1 1 d . . . . .
S22 S 1.0068(3) 0.30990(12) 0.51433(10) 0.0420(10) Uani 1 1 d . . . . .
S23 S 0.8609(3) 0.35465(12) 0.38752(11) 0.0463(10) Uani 1 1 d . . . . .
S24 S 0.7354(3) 0.30871(12) 0.25216(11) 0.0462(10) Uani 1 1 d . . . . .
C157 C 0.6698(11) 0.2548(4) 0.1805(4) 0.045(3) Uani 1 1 d D U . . .
H157 H 0.651273 0.247534 0.157435 0.054 Uiso 1 1 calc R U . . .
C158 C 0.6934(10) 0.2260(4) 0.2024(4) 0.044(3) Uani 1 1 d D U . . .
C159 C 0.6813(11) 0.1911(4) 0.1945(4) 0.045(3) Uani 1 1 d D U . . .
H159 H 0.658564 0.183545 0.171935 0.055 Uiso 1 1 calc R U . . .
C160 C 0.7044(10) 0.1677(4) 0.2212(3) 0.041(3) Uani 1 1 d D U . . .
H160 H 0.697378 0.143168 0.219275 0.050 Uiso 1 1 calc R U . . .
C161 C 0.7382(9) 0.1844(4) 0.2503(3) 0.039(3) Uani 1 1 d D U . . .
C162 C 0.7727(9) 0.1697(4) 0.2830(3) 0.039(3) Uani 1 1 d D U . . .
C163 C 0.8026(9) 0.1615(4) 0.3125(3) 0.036(3) Uani 1 1 d D U . . .
C164 C 0.8360(9) 0.1520(4) 0.3461(3) 0.039(3) Uani 1 1 d D U . . .
C165 C 0.8472(10) 0.1183(4) 0.3588(4) 0.039(3) Uani 1 1 d D U . . .
C166 C 0.8165(12) 0.0871(5) 0.3389(5) 0.052(3) Uani 1 1 d . U . . .
H16A H 0.775027 0.094423 0.318478 0.063 Uiso 1 1 calc R U . . .
H16B H 0.777988 0.072440 0.353708 0.063 Uiso 1 1 calc R U . . .
C167 C 0.8957(15) 0.0654(6) 0.3264(6) 0.075(4) Uani 1 1 d . U . . .
H16C H 0.918658 0.050680 0.346314 0.090 Uiso 1 1 calc R U . . .
H16D H 0.866525 0.049438 0.308571 0.090 Uiso 1 1 calc R U . . .
C168 C 0.9750(15) 0.0790(6) 0.3127(6) 0.073(4) Uani 1 1 d . U . . .
H16E H 1.007717 0.093185 0.331293 0.088 Uiso 1 1 calc R U . . .
H16F H 0.952183 0.095410 0.294171 0.088 Uiso 1 1 calc R U . . .
C169 C 1.0493(13) 0.0571(6) 0.2977(6) 0.071(5) Uani 1 1 d . U . . .
H16G H 1.099247 0.072111 0.289458 0.106 Uiso 1 1 calc R U . . .
H16H H 1.076774 0.041320 0.315601 0.106 Uiso 1 1 calc R U . . .
H16I H 1.020767 0.043563 0.278163 0.106 Uiso 1 1 calc R U . . .
C170 C 1.0558(11) 0.2494(4) 0.5791(4) 0.043(3) Uani 1 1 d D U . . .
H170 H 1.070323 0.239082 0.601249 0.051 Uiso 1 1 calc R U . . .
C171 C 1.0323(11) 0.2237(3) 0.5534(3) 0.041(3) Uani 1 1 d D U . . .
C172 C 1.0324(11) 0.1883(3) 0.5604(4) 0.043(3) Uani 1 1 d D U . . .
H172 H 1.049481 0.179130 0.582841 0.051 Uiso 1 1 calc R U . . .
C173 C 1.0056(11) 0.1674(4) 0.5320(3) 0.043(3) Uani 1 1 d D U . . .
H173 H 1.000488 0.142832 0.533094 0.051 Uiso 1 1 calc R U . . .
C174 C 0.9878(11) 0.1864(4) 0.5028(3) 0.041(3) Uani 1 1 d D U . . .
C175 C 0.9600(10) 0.1735(4) 0.4686(3) 0.040(3) Uani 1 1 d D U . . .
C176 C 0.9334(10) 0.1643(4) 0.4391(3) 0.039(3) Uani 1 1 d D U . . .
C177 C 0.9014(10) 0.1534(4) 0.4059(3) 0.039(3) Uani 1 1 d D U . . .
C178 C 0.8863(10) 0.1198(4) 0.3939(4) 0.040(3) Uani 1 1 d D U . . .
C179 C 0.9132(11) 0.0888(4) 0.4164(4) 0.044(3) Uani 1 1 d . U . . .
H17A H 0.894117 0.093087 0.440273 0.053 Uiso 1 1 calc R U . . .
H17B H 0.878051 0.068155 0.407151 0.053 Uiso 1 1 calc R U . . .
C180 C 1.0183(12) 0.0813(5) 0.4178(5) 0.054(3) Uani 1 1 d . U . . .
H18A H 1.053810 0.102582 0.424791 0.065 Uiso 1 1 calc R U . . .
H18B H 1.036328 0.074582 0.394283 0.065 Uiso 1 1 calc R U . . .
C181 C 1.0457(13) 0.0522(5) 0.4433(5) 0.063(4) Uani 1 1 d . U . . .
H18C H 1.029797 0.059411 0.466885 0.076 Uiso 1 1 calc R U . . .
H18D H 1.007484 0.031319 0.436866 0.076 Uiso 1 1 calc R U . . .
C182 C 1.1485(15) 0.0428(6) 0.4444(6) 0.081(6) Uani 1 1 d . U . . .
H18E H 1.161358 0.023995 0.461216 0.121 Uiso 1 1 calc R U . . .
H18F H 1.164618 0.034998 0.421247 0.121 Uiso 1 1 calc R U . . .
H18G H 1.186952 0.063118 0.451296 0.121 Uiso 1 1 calc R U . . .
C183 C 1.0632(11) 0.2840(4) 0.5809(4) 0.045(3) Uani 1 1 d D U . . .
H183 H 1.082611 0.291646 0.603708 0.053 Uiso 1 1 calc R U . . .
C184 C 1.0497(11) 0.3124(3) 0.5574(4) 0.044(3) Uani 1 1 d D U . . .
C185 C 1.0645(11) 0.3472(4) 0.5655(4) 0.046(3) Uani 1 1 d D U . . .
H185 H 1.087739 0.354306 0.588147 0.056 Uiso 1 1 calc R U . . .
C186 C 1.0441(11) 0.3712(4) 0.5392(3) 0.047(3) Uani 1 1 d D U . . .
H186 H 1.053533 0.395638 0.540997 0.057 Uiso 1 1 calc R U . . .
C187 C 1.0084(10) 0.3541(4) 0.5106(3) 0.043(3) Uani 1 1 d D U . . .
C188 C 0.9747(11) 0.3673(4) 0.4772(3) 0.046(3) Uani 1 1 d D U . . .
C189 C 0.9386(12) 0.3774(5) 0.4491(3) 0.050(3) Uani 1 1 d D U . . .
C190 C 0.8984(13) 0.3866(4) 0.4162(4) 0.057(3) Uani 1 1 d D U . . .
C191 C 0.8846(16) 0.4199(4) 0.4028(4) 0.073(4) Uani 1 1 d D U . . .
C192 C 0.8913(19) 0.4535(6) 0.4236(7) 0.104(5) Uani 1 1 d D U . . .
H19A H 0.854105 0.471860 0.410959 0.124 Uiso 1 1 calc R U . . .
H19B H 0.864151 0.449928 0.446400 0.124 Uiso 1 1 calc R U . . .
C193 C 0.985(2) 0.4639(8) 0.4288(8) 0.125(6) Uani 1 1 d D U . . .
H19C H 1.014644 0.466344 0.406399 0.150 Uiso 1 1 calc R U . . .
H19D H 1.021991 0.447136 0.443701 0.150 Uiso 1 1 calc R U . . .
C194 C 0.977(2) 0.5003(8) 0.4476(9) 0.140(7) Uani 1 1 d D U . . .
H19E H 0.944944 0.517553 0.431794 0.168 Uiso 1 1 calc R U . . .
H19F H 0.940865 0.498081 0.468683 0.168 Uiso 1 1 calc R U . . .
C195 C 1.081(2) 0.5111(10) 0.4574(9) 0.153(10) Uani 1 1 d D U . . .
H19G H 1.082481 0.533637 0.469277 0.229 Uiso 1 1 calc R U . . .
H19H H 1.111890 0.493567 0.472870 0.229 Uiso 1 1 calc R U . . .
H19I H 1.115943 0.512913 0.436220 0.229 Uiso 1 1 calc R U . . .
C196 C 0.6666(11) 0.2894(4) 0.1834(4) 0.046(3) Uani 1 1 d D U . . .
H196 H 0.645500 0.299946 0.161967 0.055 Uiso 1 1 calc R U . . .
C197 C 0.6861(12) 0.3146(4) 0.2098(4) 0.049(3) Uani 1 1 d D U . . .
C198 C 0.6631(12) 0.3495(4) 0.2054(4) 0.052(3) Uani 1 1 d D U . . .
H198 H 0.634313 0.358427 0.184241 0.063 Uiso 1 1 calc R U . . .
C199 C 0.6857(11) 0.3702(4) 0.2342(4) 0.050(3) Uani 1 1 d D U . . .
H199 H 0.675293 0.394628 0.234732 0.060 Uiso 1 1 calc R U . . .
C200 C 0.7241(11) 0.3517(4) 0.2616(3) 0.050(3) Uani 1 1 d D U . . .
C201 C 0.7570(11) 0.3638(5) 0.2955(3) 0.050(3) Uani 1 1 d D U . . .
C202 C 0.7869(11) 0.3740(4) 0.3244(3) 0.048(3) Uani 1 1 d D U . . .
C203 C 0.8261(12) 0.3855(4) 0.3566(4) 0.055(3) Uani 1 1 d D U . . .
C204 C 0.8412(14) 0.4194(4) 0.3683(4) 0.063(3) Uani 1 1 d D U . . .
C205 C 0.8236(14) 0.4499(5) 0.3436(5) 0.064(4) Uani 1 1 d D U . . .
H20A H 0.759714 0.447173 0.331774 0.076 Uiso 1 1 calc R U . . .
H20B H 0.822686 0.471420 0.357722 0.076 Uiso 1 1 calc R U . . .
C206 C 0.8881(13) 0.4547(5) 0.3182(5) 0.065(4) Uani 1 1 d D U . . .
H20C H 0.865793 0.473791 0.302514 0.078 Uiso 1 1 calc R U . . .
H20D H 0.890985 0.433233 0.304090 0.078 Uiso 1 1 calc R U . . .
C207 C 0.9906(13) 0.4635(6) 0.3344(5) 0.070(4) Uani 1 1 d D U . . .
H20E H 0.987544 0.484859 0.348726 0.084 Uiso 1 1 calc R U . . .
H20F H 1.013040 0.444331 0.349988 0.084 Uiso 1 1 calc R U . . .
C208 C 1.0629(16) 0.4692(6) 0.3062(6) 0.080(6) Uani 1 1 d D U . . .
H20G H 1.125334 0.474607 0.317500 0.120 Uiso 1 1 calc R U . . .
H20H H 1.067159 0.447973 0.292307 0.120 Uiso 1 1 calc R U . . .
H20I H 1.041663 0.488499 0.291046 0.120 Uiso 1 1 calc R U . . .
C301 C -0.0758(11) 0.2790(7) 0.0896(10) 0.155(7) Uani 1 1 d D U . . .
H30A H -0.055714 0.299286 0.104103 0.186 Uiso 1 1 calc R U . . .
H30B H -0.086767 0.287796 0.065567 0.186 Uiso 1 1 calc R U . . .
Cl1 Cl -0.1814(7) 0.2680(2) 0.1020(2) 0.135(3) Uani 1 1 d D U . . .
Cl2 Cl 0.0187(8) 0.2537(2) 0.0892(2) 0.141(3) Uani 1 1 d D U . . .
C302 C 0.0535(10) 0.2762(9) 0.2022(6) 0.131(7) Uani 1 1 d D U . . .
H30C H 0.080230 0.256056 0.215542 0.157 Uiso 1 1 calc R U . . .
H30D H 0.054280 0.295966 0.218621 0.157 Uiso 1 1 calc R U . . .
Cl3 Cl -0.0594(6) 0.2669(2) 0.19254(19) 0.110(2) Uani 1 1 d D U . . .
Cl4 Cl 0.1309(7) 0.2858(2) 0.1733(2) 0.130(3) Uani 1 1 d D U . . .
C303 C 0.6832(9) 0.2690(10) 0.3359(7) 0.145(7) Uani 1 1 d D U . . .
H30E H 0.662180 0.256691 0.314150 0.174 Uiso 1 1 calc R U . . .
H30F H 0.665623 0.293655 0.332230 0.174 Uiso 1 1 calc R U . . .
Cl5 Cl 0.6143(6) 0.2545(2) 0.36571(17) 0.104(2) Uani 1 1 d D U . . .
Cl6 Cl 0.7998(6) 0.2679(3) 0.3379(2) 0.140(3) Uani 1 1 d D U . . .
C304 C 0.8217(12) 0.2800(10) 0.4565(6) 0.164(8) Uani 1 1 d D U . . .
H30G H 0.823031 0.260897 0.473767 0.197 Uiso 1 1 calc R U . . .
H30H H 0.849574 0.300565 0.468802 0.197 Uiso 1 1 calc R U . . .
Cl7 Cl 0.7087(9) 0.2892(2) 0.4470(2) 0.148(4) Uani 1 1 d D U . . .
Cl8 Cl 0.8966(10) 0.2688(3) 0.4270(2) 0.165(5) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.0445 0.0409 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -3.3091 0.5841 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0556 0.0531 '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'
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
F4 Sb1 F3 178.1(5) . . ?
F4 Sb1 F2 89.2(5) . . ?
F3 Sb1 F2 88.9(5) . . ?
F4 Sb1 F1 90.8(5) . . ?
F3 Sb1 F1 91.0(5) . . ?
F2 Sb1 F1 178.1(5) . . ?
F4 Sb1 F5 89.5(4) . . ?
F3 Sb1 F5 90.6(4) . . ?
F2 Sb1 F5 90.4(4) . . ?
F1 Sb1 F5 91.5(4) . . ?
F4 Sb1 F6 89.6(4) . . ?
F3 Sb1 F6 90.2(4) . . ?
F2 Sb1 F6 89.1(4) . . ?
F1 Sb1 F6 89.0(5) . . ?
F5 Sb1 F6 179.0(4) . . ?
F11 Sb2 F7 88.8(5) . . ?
F11 Sb2 F9 90.6(4) . . ?
F7 Sb2 F9 91.2(5) . . ?
F11 Sb2 F8 89.6(5) . . ?
F7 Sb2 F8 177.5(6) . . ?
F9 Sb2 F8 90.8(5) . . ?
F11 Sb2 F12 178.2(5) . . ?
F7 Sb2 F12 91.8(5) . . ?
F9 Sb2 F12 91.0(4) . . ?
F8 Sb2 F12 89.7(5) . . ?
F11 Sb2 F10 90.3(4) . . ?
F7 Sb2 F10 89.9(5) . . ?
F9 Sb2 F10 178.6(5) . . ?
F8 Sb2 F10 88.2(5) . . ?
F12 Sb2 F10 88.1(4) . . ?
F16 Sb3 F15 176.9(7) . . ?
F16 Sb3 F14 90.6(5) . . ?
F15 Sb3 F14 89.6(5) . . ?
F16 Sb3 F18 94.8(6) . . ?
F15 Sb3 F18 88.3(5) . . ?
F14 Sb3 F18 90.7(5) . . ?
F16 Sb3 F17 88.6(7) . . ?
F15 Sb3 F17 88.3(6) . . ?
F14 Sb3 F17 93.0(5) . . ?
F18 Sb3 F17 174.9(6) . . ?
F16 Sb3 F13 86.6(5) . . ?
F15 Sb3 F13 93.2(5) . . ?
F14 Sb3 F13 177.2(5) . . ?
F18 Sb3 F13 89.0(5) . . ?
F17 Sb3 F13 87.4(5) . . ?
F19 Sb4 F23 93.6(8) . . ?
F19 Sb4 F20 179.1(5) . . ?
F23 Sb4 F20 85.9(8) . . ?
F19 Sb4 F21 88.4(6) . . ?
F23 Sb4 F21 78.4(9) . . ?
F20 Sb4 F21 90.7(6) . . ?
F19 Sb4 F22 87.9(5) . . ?
F23 Sb4 F22 93.7(9) . . ?
F20 Sb4 F22 92.9(5) . . ?
F21 Sb4 F22 171.1(8) . . ?
F19 Sb4 F24 89.4(9) . . ?
F23 Sb4 F24 172.5(11) . . ?
F20 Sb4 F24 91.2(8) . . ?
F21 Sb4 F24 108.5(10) . . ?
F22 Sb4 F24 79.5(9) . . ?
C5 S1 C2 91.4(6) . . ?
C8 S2 C21 91.1(7) . . ?
C18 S3 C15 91.3(6) . . ?
C31 S4 C28 92.0(6) . . ?
C34 S5 C47 91.8(7) . . ?
C44 S6 C41 92.1(6) . . ?
C40 C1 C2 136.6(13) . . ?
C3 C2 C1 124.1(12) . . ?
C3 C2 S1 108.9(10) . . ?
C1 C2 S1 126.9(10) . . ?
C2 C3 C4 115.8(13) . . ?
C5 C4 C3 109.3(13) . . ?
C4 C5 C6 129.1(14) . . ?
C4 C5 S1 114.5(10) . . ?
C6 C5 S1 116.5(11) . . ?
C7 C6 C5 173.3(18) . . ?
C6 C7 C8 177.9(18) . . ?
C7 C8 C9 129.3(16) . . ?
C7 C8 S2 119.5(12) . . ?
C9 C8 S2 111.1(11) . . ?
C22 C9 C8 114.3(14) . . ?
C22 C9 C10 125.2(14) . . ?
C8 C9 C10 119.4(16) . . ?
C11 C10 C9 104(2) . . ?
C10 C11 C12 107(2) . . ?
C13 C12 C11 115(2) . . ?
C27 C14 C15 136.6(14) . . ?
C16 C15 C14 123.7(13) . . ?
C16 C15 S3 108.0(10) . . ?
C14 C15 S3 128.3(11) . . ?
C17 C16 C15 115.5(13) . . ?
C16 C17 C18 111.2(13) . . ?
C17 C18 C19 125.6(14) . . ?
C17 C18 S3 113.8(10) . . ?
C19 C18 S3 120.3(11) . . ?
C20 C19 C18 177.3(17) . . ?
C19 C20 C21 176.7(18) . . ?
C22 C21 C20 132.3(15) . . ?
C22 C21 S2 110.4(10) . . ?
C20 C21 S2 117.3(12) . . ?
C9 C22 C21 113.1(13) . . ?
C9 C22 C23 127.7(13) . . ?
C21 C22 C23 119.3(15) . . ?
C22 C23 C24 110.3(15) . . ?
C25 C24 C23 108.5(18) . . ?
C26 C25 C24 119(3) . . ?
C14 C27 C28 134.0(14) . . ?
C29 C28 C27 121.9(12) . . ?
C29 C28 S4 109.2(10) . . ?
C27 C28 S4 128.9(11) . . ?
C30 C29 C28 114.2(13) . . ?
C31 C30 C29 111.5(13) . . ?
C30 C31 C32 127.4(14) . . ?
C30 C31 S4 113.1(10) . . ?
C32 C31 S4 119.5(11) . . ?
C33 C32 C31 167.8(17) . . ?
C32 C33 C34 178.1(18) . . ?
C35 C34 C33 129.4(14) . . ?
C35 C34 S5 112.0(10) . . ?
C33 C34 S5 118.4(11) . . ?
C34 C35 C48 111.4(13) . . ?
C34 C35 C36 122.1(14) . . ?
C48 C35 C36 126.5(13) . . ?
C37 C36 C35 112.0(18) . . ?
C36 C37 C38 114(2) . . ?
C39 C38 C37 112(3) . . ?
C1 C40 C41 133.9(14) . . ?
C42 C41 C40 121.8(12) . . ?
C42 C41 S6 107.7(9) . . ?
C40 C41 S6 130.5(11) . . ?
C41 C42 C43 116.0(13) . . ?
C44 C43 C42 110.3(13) . . ?
C43 C44 C45 127.9(14) . . ?
C43 C44 S6 113.8(10) . . ?
C45 C44 S6 118.3(10) . . ?
C46 C45 C44 177.7(18) . . ?
C45 C46 C47 176.7(18) . . ?
C46 C47 C48 130.0(15) . . ?
C46 C47 S5 120.6(12) . . ?
C48 C47 S5 109.4(10) . . ?
C47 C48 C35 115.3(13) . . ?
C47 C48 C49 120.6(15) . . ?
C35 C48 C49 123.8(13) . . ?
C50 C49 C48 113.1(17) . . ?
C51 C50 C49 110.3(18) . . ?
C50 C51 C52 109(2) . . ?
C54 S7 C57 91.8(7) . . ?
C60 S8 C73 90.6(8) . . ?
C70 S9 C67 92.1(6) . . ?
C83 S10 C80 92.7(7) . . ?
C99 S11 C86 90.9(7) . . ?
C96 S12 C93 92.6(6) . . ?
C92 C53 C54 134.7(16) . . ?
C55 C54 C53 119.2(13) . . ?
C55 C54 S7 110.7(10) . . ?
C53 C54 S7 130.1(12) . . ?
C56 C55 C54 115.1(14) . . ?
C55 C56 C57 112.0(14) . . ?
C56 C57 C58 129.7(15) . . ?
C56 C57 S7 110.4(11) . . ?
C58 C57 S7 119.8(12) . . ?
C59 C58 C57 179.0(18) . . ?
C58 C59 C60 178.1(18) . . ?
C59 C60 C61 127.7(15) . . ?
C59 C60 S8 118.8(12) . . ?
C61 C60 S8 113.5(12) . . ?
C60 C61 C74 110.5(14) . . ?
C60 C61 C62 123.0(16) . . ?
C74 C61 C62 126.5(14) . . ?
C63 C62 C61 112.9(17) . . ?
C62 C63 C64 115.2(18) . . ?
C65 C64 C63 116(2) . . ?
C79 C66 C67 138.8(16) . . ?
C68 C67 C66 127.7(15) . . ?
C68 C67 S9 108.8(11) . . ?
C66 C67 S9 123.5(11) . . ?
C69 C68 C67 116.1(15) . . ?
C68 C69 C70 111.3(14) . . ?
C71 C70 C69 127.8(15) . . ?
C71 C70 S9 120.6(12) . . ?
C69 C70 S9 111.6(10) . . ?
C72 C71 C70 170.1(19) . . ?
C71 C72 C73 176.5(17) . . ?
C74 C73 C72 127.4(16) . . ?
C74 C73 S8 113.0(11) . . ?
C72 C73 S8 119.6(13) . . ?
C73 C74 C61 112.2(13) . . ?
C73 C74 C75 123.0(16) . . ?
C61 C74 C75 124.8(14) . . ?
C76 C75 C74 114.9(16) . . ?
C75 C76 C77 112.6(18) . . ?
C78 C77 C76 117(2) . . ?
C66 C79 C80 136.2(16) . . ?
C81 C80 C79 121.8(14) . . ?
C81 C80 S10 108.9(11) . . ?
C79 C80 S10 129.3(13) . . ?
C80 C81 C82 116.0(14) . . ?
C81 C82 C83 112.0(14) . . ?
C82 C83 C84 128.8(15) . . ?
C82 C83 S10 110.4(11) . . ?
C84 C83 S10 120.7(12) . . ?
C85 C84 C83 178.0(18) . . ?
C84 C85 C86 177.7(18) . . ?
C87 C86 C85 126.8(14) . . ?
C87 C86 S11 112.7(11) . . ?
C85 C86 S11 120.5(11) . . ?
C86 C87 C100 111.8(13) . . ?
C86 C87 C88 121.5(15) . . ?
C100 C87 C88 126.5(13) . . ?
C87 C88 C89 111.9(14) . . ?
C90 C89 C88 113.4(16) . . ?
C91 C90 C89 114(2) . . ?
C53 C92 C93 139.2(16) . . ?
C94 C93 C92 126.7(14) . . ?
C94 C93 S12 108.1(11) . . ?
C92 C93 S12 124.8(11) . . ?
C93 C94 C95 116.1(15) . . ?
C96 C95 C94 112.4(14) . . ?
C95 C96 C97 130.5(15) . . ?
C95 C96 S12 110.7(10) . . ?
C97 C96 S12 118.8(12) . . ?
C98 C97 C96 174.2(19) . . ?
C97 C98 C99 174(2) . . ?
C98 C99 C100 129.4(15) . . ?
C98 C99 S11 118.4(12) . . ?
C100 C99 S11 112.2(10) . . ?
C87 C100 C99 112.4(12) . . ?
C87 C100 C101 125.9(13) . . ?
C99 C100 C101 121.5(14) . . ?
C102 C101 C100 112.2(14) . . ?
C101 C102 C103 110.9(16) . . ?
C102 C103 C104 106.1(17) . . ?
C106 S13 C109 92.1(6) . . ?
C125 S14 C112 90.0(7) . . ?
C122 S15 C119 92.5(6) . . ?
C132 S16 C135 93.1(7) . . ?
C138 S17 C151 90.5(7) . . ?
C148 S18 C145 92.0(6) . . ?
C144 C105 C106 133.6(15) . . ?
C107 C106 C105 120.9(13) . . ?
C107 C106 S13 110.5(10) . . ?
C105 C106 S13 128.6(12) . . ?
C108 C107 C106 113.7(13) . . ?
C109 C108 C107 113.4(13) . . ?
C108 C109 C110 129.7(14) . . ?
C108 C109 S13 110.1(10) . . ?
C110 C109 S13 120.2(11) . . ?
C111 C110 C109 176.0(16) . . ?
C110 C111 C112 174.6(16) . . ?
C111 C112 C113 129.9(14) . . ?
C111 C112 S14 118.3(11) . . ?
C113 C112 S14 111.8(10) . . ?
C126 C113 C112 113.0(12) . . ?
C126 C113 C114 126.5(12) . . ?
C112 C113 C114 120.3(13) . . ?
C113 C114 C115 112.5(13) . . ?
C116 C115 C114 113.5(14) . . ?
C115 C116 C117 112.8(15) . . ?
C131 C118 C119 136.0(15) . . ?
C120 C119 C118 123.0(13) . . ?
C120 C119 S15 110.6(11) . . ?
C118 C119 S15 126.3(11) . . ?
C119 C120 C121 113.0(14) . . ?
C120 C121 C122 112.9(14) . . ?
C123 C122 C121 130.1(15) . . ?
C123 C122 S15 119.1(12) . . ?
C121 C122 S15 110.8(10) . . ?
C124 C123 C122 174.1(18) . . ?
C123 C124 C125 174.3(17) . . ?
C126 C125 C124 127.2(13) . . ?
C126 C125 S14 113.6(9) . . ?
C124 C125 S14 119.2(11) . . ?
C125 C126 C113 111.5(11) . . ?
C125 C126 C127 123.4(13) . . ?
C113 C126 C127 124.9(12) . . ?
C126 C127 C128 113.1(12) . . ?
C127 C128 C129 110.7(13) . . ?
C130 C129 C128 110.8(15) . . ?
C118 C131 C132 136.2(16) . . ?
C133 C132 C131 122.2(13) . . ?
C133 C132 S16 108.2(11) . . ?
C131 C132 S16 129.4(12) . . ?
C134 C133 C132 116.9(15) . . ?
C133 C134 C135 111.1(15) . . ?
C136 C135 C134 129.3(15) . . ?
C136 C135 S16 119.9(12) . . ?
C134 C135 S16 110.7(11) . . ?
C137 C136 C135 178(2) . . ?
C136 C137 C138 177.3(18) . . ?
C139 C138 C137 129.1(15) . . ?
C139 C138 S17 112.6(10) . . ?
C137 C138 S17 118.1(12) . . ?
C138 C139 C152 111.6(12) . . ?
C138 C139 C140 123.8(15) . . ?
C152 C139 C140 124.7(13) . . ?
C141 C140 C139 118.5(19) . . ?
C140 C141 C142 118.2(19) . . ?
C143 C142 C141 113.8(19) . . ?
C105 C144 C145 140.6(15) . . ?
C146 C145 C144 124.6(14) . . ?
C146 C145 S18 111.9(11) . . ?
C144 C145 S18 123.4(11) . . ?
C145 C146 C147 110.9(14) . . ?
C146 C147 C148 115.7(14) . . ?
C149 C148 C147 130.4(15) . . ?
C149 C148 S18 120.1(12) . . ?
C147 C148 S18 109.2(10) . . ?
C150 C149 C148 172.7(19) . . ?
C149 C150 C151 179(2) . . ?
C152 C151 C150 130.6(15) . . ?
C152 C151 S17 111.6(10) . . ?
C150 C151 S17 117.2(12) . . ?
C151 C152 C139 113.6(11) . . ?
C151 C152 C153 122.0(16) . . ?
C139 C152 C153 123.7(14) . . ?
C154 C153 C152 122(2) . . ?
C153 C154 C155 105.9(19) . . ?
C156 C155 C154 97(2) . . ?
C161 S19 C158 91.7(6) . . ?
C164 S20 C177 89.9(7) . . ?
C174 S21 C171 90.9(6) . . ?
C187 S22 C184 91.1(6) . . ?
C190 S23 C203 90.8(8) . . ?
C200 S24 C197 92.0(6) . . ?
C196 C157 C158 137.2(15) . . ?
C159 C158 C157 127.1(13) . . ?
C159 C158 S19 107.5(10) . . ?
C157 C158 S19 125.3(11) . . ?
C158 C159 C160 116.4(13) . . ?
C161 C160 C159 111.0(13) . . ?
C160 C161 C162 128.4(14) . . ?
C160 C161 S19 113.4(10) . . ?
C162 C161 S19 118.2(10) . . ?
C163 C162 C161 171.8(17) . . ?
C162 C163 C164 179.6(18) . . ?
C165 C164 C163 126.4(14) . . ?
C165 C164 S20 115.7(10) . . ?
C163 C164 S20 117.9(11) . . ?
C164 C165 C178 109.0(11) . . ?
C164 C165 C166 123.6(14) . . ?
C178 C165 C166 127.3(13) . . ?
C165 C166 C167 114.8(14) . . ?
C168 C167 C166 124(2) . . ?
C167 C168 C169 123(2) . . ?
C183 C170 C171 137.8(15) . . ?
C172 C171 C170 123.3(13) . . ?
C172 C171 S21 109.0(9) . . ?
C170 C171 S21 127.7(11) . . ?
C173 C172 C171 114.8(12) . . ?
C174 C173 C172 111.7(13) . . ?
C173 C174 C175 127.0(14) . . ?
C173 C174 S21 113.5(10) . . ?
C175 C174 S21 119.5(10) . . ?
C176 C175 C174 176.2(17) . . ?
C175 C176 C177 178.6(17) . . ?
C178 C177 C176 128.2(14) . . ?
C178 C177 S20 112.4(9) . . ?
C176 C177 S20 119.3(11) . . ?
C177 C178 C165 113.1(11) . . ?
C177 C178 C179 121.4(13) . . ?
C165 C178 C179 125.4(12) . . ?
C180 C179 C178 112.5(14) . . ?
C179 C180 C181 111.8(15) . . ?
C182 C181 C180 113.6(18) . . ?
C170 C183 C184 136.5(15) . . ?
C185 C184 C183 125.8(13) . . ?
C185 C184 S22 107.9(10) . . ?
C183 C184 S22 126.2(11) . . ?
C186 C185 C184 117.2(13) . . ?
C187 C186 C185 108.6(14) . . ?
C186 C187 C188 129.8(15) . . ?
C186 C187 S22 115.1(11) . . ?
C188 C187 S22 115.1(11) . . ?
C189 C188 C187 174.6(17) . . ?
C188 C189 C190 176.1(19) . . ?
C191 C190 C189 127.5(16) . . ?
C191 C190 S23 113.0(11) . . ?
C189 C190 S23 119.4(13) . . ?
C190 C191 C204 112.1(13) . . ?
C190 C191 C192 125.8(18) . . ?
C204 C191 C192 120.7(16) . . ?
C193 C192 C191 110(2) . . ?
C192 C193 C194 103(2) . . ?
C195 C194 C193 105(3) . . ?
C157 C196 C197 137.4(15) . . ?
C198 C197 C196 122.6(14) . . ?
C198 C197 S24 108.5(11) . . ?
C196 C197 S24 128.8(12) . . ?
C197 C198 C199 114.7(14) . . ?
C200 C199 C198 112.3(15) . . ?
C199 C200 C201 128.9(15) . . ?
C199 C200 S24 112.5(11) . . ?
C201 C200 S24 118.5(11) . . ?
C202 C201 C200 178.8(17) . . ?
C201 C202 C203 176.7(17) . . ?
C202 C203 C204 128.9(16) . . ?
C202 C203 S23 118.2(12) . . ?
C204 C203 S23 112.9(10) . . ?
C191 C204 C203 111.2(12) . . ?
C191 C204 C205 127.8(14) . . ?
C203 C204 C205 120.4(16) . . ?
C206 C205 C204 116.9(17) . . ?
C205 C206 C207 112.1(16) . . ?
C208 C207 C206 112.4(17) . . ?
Cl1 C301 Cl2 126.7(15) . . ?
Cl3 C302 Cl4 124.6(15) . . ?
Cl6 C303 Cl5 126.4(15) . . ?
Cl7 C304 Cl8 123.6(16) . . ?
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
Sb1 F4 1.845(10) . ?
Sb1 F3 1.850(10) . ?
Sb1 F2 1.851(9) . ?
Sb1 F1 1.855(10) . ?
Sb1 F5 1.872(9) . ?
Sb1 F6 1.885(9) . ?
Sb2 F11 1.835(9) . ?
Sb2 F7 1.846(10) . ?
Sb2 F9 1.863(9) . ?
Sb2 F8 1.873(10) . ?
Sb2 F12 1.880(9) . ?
Sb2 F10 1.890(9) . ?
Sb3 F16 1.815(12) . ?
Sb3 F15 1.844(13) . ?
Sb3 F14 1.864(11) . ?
Sb3 F18 1.876(11) . ?
Sb3 F17 1.880(11) . ?
Sb3 F13 1.888(9) . ?
Sb4 F19 1.784(14) . ?
Sb4 F23 1.806(15) . ?
Sb4 F20 1.814(17) . ?
Sb4 F21 1.824(13) . ?
Sb4 F22 1.825(12) . ?
Sb4 F24 1.874(18) . ?
S1 C5 1.703(16) . ?
S1 C2 1.715(14) . ?
S2 C8 1.734(17) . ?
S2 C21 1.780(16) . ?
S3 C18 1.702(16) . ?
S3 C15 1.761(14) . ?
S4 C31 1.693(15) . ?
S4 C28 1.721(13) . ?
S5 C34 1.730(15) . ?
S5 C47 1.743(16) . ?
S6 C44 1.695(15) . ?
S6 C41 1.737(14) . ?
C1 C40 1.343(16) . ?
C1 C2 1.441(13) . ?
C2 C3 1.397(13) . ?
C3 C4 1.387(13) . ?
C4 C5 1.363(13) . ?
C5 C6 1.441(13) . ?
C6 C7 1.211(12) . ?
C7 C8 1.383(13) . ?
C8 C9 1.384(14) . ?
C9 C22 1.396(18) . ?
C9 C10 1.62(3) . ?
C10 C11 1.36(3) . ?
C11 C12 1.68(4) . ?
C12 C13 1.45(3) . ?
C14 C27 1.337(17) . ?
C14 C15 1.444(13) . ?
C15 C16 1.400(13) . ?
C16 C17 1.381(13) . ?
C17 C18 1.363(13) . ?
C18 C19 1.439(13) . ?
C19 C20 1.205(12) . ?
C20 C21 1.382(13) . ?
C21 C22 1.382(14) . ?
C22 C23 1.52(2) . ?
C23 C24 1.59(3) . ?
C24 C25 1.48(3) . ?
C25 C26 1.32(3) . ?
C27 C28 1.442(13) . ?
C28 C29 1.398(13) . ?
C29 C30 1.385(13) . ?
C30 C31 1.363(13) . ?
C31 C32 1.442(13) . ?
C32 C33 1.213(12) . ?
C33 C34 1.384(13) . ?
C34 C35 1.382(14) . ?
C35 C48 1.399(18) . ?
C35 C36 1.55(3) . ?
C36 C37 1.49(3) . ?
C37 C38 1.56(3) . ?
C38 C39 1.28(4) . ?
C40 C41 1.445(13) . ?
C41 C42 1.398(13) . ?
C42 C43 1.386(13) . ?
C43 C44 1.360(13) . ?
C44 C45 1.443(13) . ?
C45 C46 1.215(12) . ?
C46 C47 1.383(13) . ?
C47 C48 1.383(14) . ?
C48 C49 1.56(2) . ?
C49 C50 1.55(3) . ?
C50 C51 1.52(3) . ?
C51 C52 1.60(3) . ?
S7 C54 1.705(15) . ?
S7 C57 1.745(16) . ?
S8 C60 1.719(17) . ?
S8 C73 1.712(17) . ?
S9 C70 1.708(17) . ?
S9 C67 1.743(16) . ?
S10 C83 1.722(16) . ?
S10 C80 1.731(16) . ?
S11 C99 1.730(16) . ?
S11 C86 1.731(16) . ?
S12 C96 1.716(17) . ?
S12 C93 1.758(15) . ?
C53 C92 1.346(18) . ?
C53 C54 1.427(13) . ?
C54 C55 1.380(13) . ?
C55 C56 1.371(13) . ?
C56 C57 1.396(13) . ?
C57 C58 1.392(13) . ?
C58 C59 1.229(13) . ?
C59 C60 1.395(14) . ?
C60 C61 1.401(14) . ?
C61 C74 1.416(18) . ?
C61 C62 1.49(3) . ?
C62 C63 1.47(3) . ?
C63 C64 1.53(3) . ?
C64 C65 1.41(3) . ?
C66 C79 1.349(18) . ?
C66 C67 1.426(13) . ?
C67 C68 1.378(13) . ?
C68 C69 1.370(13) . ?
C69 C70 1.400(13) . ?
C70 C71 1.386(13) . ?
C71 C72 1.228(13) . ?
C72 C73 1.393(14) . ?
C73 C74 1.395(14) . ?
C74 C75 1.50(2) . ?
C75 C76 1.48(3) . ?
C76 C77 1.55(3) . ?
C77 C78 1.39(3) . ?
C79 C80 1.427(13) . ?
C80 C81 1.375(13) . ?
C81 C82 1.373(13) . ?
C82 C83 1.398(13) . ?
C83 C84 1.388(13) . ?
C84 C85 1.222(13) . ?
C85 C86 1.391(14) . ?
C86 C87 1.397(14) . ?
C87 C100 1.415(18) . ?
C87 C88 1.50(2) . ?
C88 C89 1.54(2) . ?
C89 C90 1.50(3) . ?
C90 C91 1.46(3) . ?
C92 C93 1.425(13) . ?
C93 C94 1.377(13) . ?
C94 C95 1.373(13) . ?
C95 C96 1.396(13) . ?
C96 C97 1.386(13) . ?
C97 C98 1.221(13) . ?
C98 C99 1.390(14) . ?
C99 C100 1.399(14) . ?
C100 C101 1.53(2) . ?
C101 C102 1.52(3) . ?
C102 C103 1.54(3) . ?
C103 C104 1.61(3) . ?
S13 C106 1.724(14) . ?
S13 C109 1.734(15) . ?
S14 C125 1.724(14) . ?
S14 C112 1.750(15) . ?
S15 C122 1.695(17) . ?
S15 C119 1.712(15) . ?
S16 C132 1.722(15) . ?
S16 C135 1.731(17) . ?
S17 C138 1.741(16) . ?
S17 C151 1.739(15) . ?
S18 C148 1.721(17) . ?
S18 C145 1.733(15) . ?
C105 C144 1.325(17) . ?
C105 C106 1.453(13) . ?
C106 C107 1.387(13) . ?
C107 C108 1.378(13) . ?
C108 C109 1.390(13) . ?
C109 C110 1.375(13) . ?
C110 C111 1.222(12) . ?
C111 C112 1.398(13) . ?
C112 C113 1.381(13) . ?
C113 C126 1.410(17) . ?
C113 C114 1.48(2) . ?
C114 C115 1.56(2) . ?
C115 C116 1.52(2) . ?
C116 C117 1.52(2) . ?
C118 C131 1.325(17) . ?
C118 C119 1.450(13) . ?
C119 C120 1.384(13) . ?
C120 C121 1.377(13) . ?
C121 C122 1.397(13) . ?
C122 C123 1.381(13) . ?
C123 C124 1.223(12) . ?
C124 C125 1.402(13) . ?
C125 C126 1.378(13) . ?
C126 C127 1.50(2) . ?
C127 C128 1.53(2) . ?
C128 C129 1.54(2) . ?
C129 C130 1.51(3) . ?
C131 C132 1.452(13) . ?
C132 C133 1.386(13) . ?
C133 C134 1.376(13) . ?
C134 C135 1.397(13) . ?
C135 C136 1.379(13) . ?
C136 C137 1.225(12) . ?
C137 C138 1.399(13) . ?
C138 C139 1.379(13) . ?
C139 C152 1.412(17) . ?
C139 C140 1.523(15) . ?
C140 C141 1.389(17) . ?
C141 C142 1.574(19) . ?
C142 C143 1.558(19) . ?
C144 C145 1.451(13) . ?
C145 C146 1.387(13) . ?
C146 C147 1.380(13) . ?
C147 C148 1.397(13) . ?
C148 C149 1.380(13) . ?
C149 C150 1.221(13) . ?
C150 C151 1.397(13) . ?
C151 C152 1.377(13) . ?
C152 C153 1.521(15) . ?
C153 C154 1.384(17) . ?
C154 C155 1.585(19) . ?
C155 C156 1.56(2) . ?
S19 C161 1.716(16) . ?
S19 C158 1.759(14) . ?
S20 C164 1.701(15) . ?
S20 C177 1.730(15) . ?
S21 C174 1.715(15) . ?
S21 C171 1.751(14) . ?
S22 C187 1.706(16) . ?
S22 C184 1.730(14) . ?
S23 C190 1.715(18) . ?
S23 C203 1.731(17) . ?
S24 C200 1.705(17) . ?
S24 C197 1.745(15) . ?
C157 C196 1.334(17) . ?
C157 C158 1.420(13) . ?
C158 C159 1.388(13) . ?
C159 C160 1.391(13) . ?
C160 C161 1.353(12) . ?
C161 C162 1.436(13) . ?
C162 C163 1.227(12) . ?
C163 C164 1.396(13) . ?
C164 C165 1.389(14) . ?
C165 C178 1.428(17) . ?
C165 C166 1.48(2) . ?
C166 C167 1.50(3) . ?
C167 C168 1.37(3) . ?
C168 C169 1.49(3) . ?
C170 C183 1.337(17) . ?
C170 C171 1.422(13) . ?
C171 C172 1.389(13) . ?
C172 C173 1.389(13) . ?
C173 C174 1.353(12) . ?
C174 C175 1.434(13) . ?
C175 C176 1.225(12) . ?
C176 C177 1.394(13) . ?
C177 C178 1.386(14) . ?
C178 C179 1.51(2) . ?
C179 C180 1.51(2) . ?
C180 C181 1.52(3) . ?
C181 C182 1.50(3) . ?
C183 C184 1.422(13) . ?
C184 C185 1.389(13) . ?
C185 C186 1.388(13) . ?
C186 C187 1.354(13) . ?
C187 C188 1.436(13) . ?
C188 C189 1.229(12) . ?
C189 C190 1.396(13) . ?
C190 C191 1.389(14) . ?
C191 C204 1.429(18) . ?
C191 C192 1.520(15) . ?
C192 C193 1.382(17) . ?
C193 C194 1.584(19) . ?
C194 C195 1.56(2) . ?
C196 C197 1.422(13) . ?
C197 C198 1.387(13) . ?
C198 C199 1.388(14) . ?
C199 C200 1.355(13) . ?
C200 C201 1.434(13) . ?
C201 C202 1.229(13) . ?
C202 C203 1.394(13) . ?
C203 C204 1.391(14) . ?
C204 C205 1.521(15) . ?
C205 C206 1.393(17) . ?
C206 C207 1.575(19) . ?
C207 C208 1.556(19) . ?
C301 Cl1 1.653(11) . ?
C301 Cl2 1.654(11) . ?
C302 Cl3 1.653(11) . ?
C302 Cl4 1.654(11) . ?
C303 Cl6 1.645(11) . ?
C303 Cl5 1.650(11) . ?
C304 Cl7 1.653(11) . ?
C304 Cl8 1.659(11) . ?
