#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:11:43 +0300 (Mon, 05 Jul 2021) $
#$Revision: 266995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128470.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_7128470
loop_
_publ_author_name
'Yamada, Manabu'
'Uemure, Fumiya'
'Katagiri, Hiroshi'
'Akimoto, Kazuhiko'
'Hamada, Fumio'
_publ_section_title
;
 Selective separation of branched alkane vapor by thiacalixarene
 supramolecular crystals having shape-recognition properties.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6237
_journal_page_last               6240
_journal_paper_doi               10.1039/d1cc01931g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C36 H36 Br4 O4 S4, 0.5(C8 H18)'
_chemical_formula_sum            'C40 H45 Br4 O4 S4'
_chemical_formula_weight         1037.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.624(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   23.9691(5)
_cell_length_b                   31.1812(6)
_cell_length_c                   19.7005(5)
_cell_measurement_reflns_used    46061
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.0940
_cell_measurement_theta_min      1.8900
_cell_volume                     13489.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            26470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.602
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       prism
_exptl_crystal_F_000             6252
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform and isooctane'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1568
_refine_ls_number_reflns         26470
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0622
_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)+(0.0753P)²+30.2725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17431
_reflns_number_total             26470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01931g2.cif
_cod_data_source_block           20200704_yamada_no3_-100__tw
_cod_depositor_comments          'Adding full bibliography for 7128470.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128470
_shelx_shelxl_version_number     2014/7
_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   0.450
_shelx_estimated_absorpt_t_max   0.517
_oxdiff_exptl_absorpt_empirical_full_min 0.837
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.44032(8) 0.19758(6) 0.06430(9) 0.0523(4) Uani 1 1 d . . . . .
S2 S 0.58667(8) 0.34158(5) 0.16526(10) 0.0535(4) Uani 1 1 d . . . . .
S3 S 0.57429(8) 0.32560(6) 0.44075(9) 0.0573(4) Uani 1 1 d . . . . .
S4 S 0.41718(7) 0.18680(6) 0.33310(8) 0.0528(4) Uani 1 1 d . . . . .
Br1 Br 0.23209(3) 0.25554(3) 0.08948(4) 0.0659(2) Uani 1 1 d . . . . .
Br2 Br 0.68935(3) 0.18471(3) 0.15767(5) 0.0673(2) Uani 1 1 d . . . . .
Br3 Br 0.45175(4) 0.45507(3) 0.25062(5) 0.0753(2) Uani 1 1 d . . . . .
Br4 Br 0.65373(3) 0.16164(3) 0.52862(4) 0.0703(2) Uani 1 1 d . . . . .
C1 C 0.4274(2) 0.19746(18) 0.1980(3) 0.0386(13) Uani 1 1 d . . . . .
C2 C 0.4028(3) 0.20873(19) 0.1236(3) 0.0412(13) Uani 1 1 d . . . . .
C3 C 0.3443(3) 0.22550(19) 0.0909(3) 0.0446(14) Uani 1 1 d . . . . .
H3 H 0.3275 0.2332 0.0400 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3110(3) 0.23089(19) 0.1332(3) 0.0434(14) Uani 1 1 d . . . . .
C5 C 0.3341(3) 0.22029(19) 0.2067(3) 0.0442(14) Uani 1 1 d . . . . .
H5 H 0.3104 0.2243 0.2350 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3926(3) 0.20360(18) 0.2396(3) 0.0397(13) Uani 1 1 d . . . . .
O1 O 0.48546(17) 0.18190(13) 0.2307(2) 0.0473(10) Uani 1 1 d . . . . .
C7 C 0.4915(3) 0.1362(2) 0.2313(4) 0.0635(19) Uani 1 1 d . . . . .
H7 H 0.4735 0.1249 0.1800 0.076 Uiso 1 1 calc R U . . .
H7A H 0.4700 0.1230 0.2597 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5583(4) 0.1256(3) 0.2667(5) 0.078(2) Uani 1 1 d . . . . .
H8 H 0.5793 0.1390 0.2379 0.093 Uiso 1 1 calc R U . . .
H8A H 0.5760 0.1377 0.3174 0.093 Uiso 1 1 calc R U . . .
C9 C 0.5687(5) 0.0786(3) 0.2704(6) 0.108(3) Uani 1 1 d . . . . .
H9 H 0.5518 0.0656 0.3033 0.162 Uiso 1 1 calc R U . . .
H9A H 0.6126 0.0728 0.2896 0.162 Uiso 1 1 calc R U . . .
H9B H 0.5487 0.0662 0.2206 0.162 Uiso 1 1 calc R U . . .
C10 C 0.5177(3) 0.26687(19) 0.1221(3) 0.0407(13) Uani 1 1 d . . . . .
C11 C 0.5758(3) 0.28591(19) 0.1497(3) 0.0421(14) Uani 1 1 d . . . . .
C12 C 0.6260(3) 0.2610(2) 0.1587(3) 0.0480(15) Uani 1 1 d . . . . .
H12 H 0.6654 0.2737 0.1767 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6192(3) 0.2185(2) 0.1418(3) 0.0472(15) Uani 1 1 d . . . . .
C14 C 0.5628(3) 0.19890(19) 0.1156(3) 0.0455(14) Uani 1 1 d . . . . .
H14 H 0.5590 0.1692 0.1041 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5115(3) 0.22330(19) 0.1061(3) 0.0407(13) Uani 1 1 d . . . . .
O2 O 0.46782(19) 0.29134(14) 0.1139(2) 0.0506(10) Uani 1 1 d . . . . .
C16 C 0.4371(4) 0.3104(3) 0.0414(5) 0.0775(18) Uani 1 1 d D U . . .
H16 H 0.4201 0.2881 0.0027 0.093 Uiso 0.664(11) 1 calc R U P A 1
H16A H 0.4650 0.3290 0.0287 0.093 Uiso 0.664(11) 1 calc R U P A 1
H16B H 0.4318 0.2874 0.0046 0.093 Uiso 0.336(11) 1 calc R U P A 2
H16C H 0.4655 0.3316 0.0353 0.093 Uiso 0.336(11) 1 calc R U P A 2
C17A C 0.3870(6) 0.3363(5) 0.0503(7) 0.0850(17) Uani 0.664(11) 1 d D U P A 1
H17A H 0.3640 0.3178 0.0710 0.102 Uiso 0.664(11) 1 calc R U P A 1
H17B H 0.4052 0.3601 0.0854 0.102 Uiso 0.664(11) 1 calc R U P A 1
C18A C 0.3453(6) 0.3537(5) -0.0211(7) 0.097(3) Uani 0.664(11) 1 d D U P A 1
H18A H 0.3133 0.3704 -0.0142 0.146 Uiso 0.664(11) 1 calc R U P A 1
H18B H 0.3679 0.3723 -0.0413 0.146 Uiso 0.664(11) 1 calc R U P A 1
H18C H 0.3268 0.3301 -0.0557 0.146 Uiso 0.664(11) 1 calc R U P A 1
C17B C 0.3781(9) 0.3317(9) 0.0197(15) 0.0850(17) Uani 0.336(11) 1 d D U P A 2
H17C H 0.3663 0.3435 -0.0308 0.102 Uiso 0.336(11) 1 calc R U P A 2
H17D H 0.3473 0.3100 0.0174 0.102 Uiso 0.336(11) 1 calc R U P A 2
C18B C 0.3760(13) 0.3663(8) 0.0685(14) 0.094(4) Uani 0.336(11) 1 d D U P A 2
H18D H 0.3349 0.3786 0.0496 0.142 Uiso 0.336(11) 1 calc R U P A 2
H18E H 0.3863 0.3549 0.1184 0.142 Uiso 0.336(11) 1 calc R U P A 2
H18F H 0.4053 0.3886 0.0702 0.142 Uiso 0.336(11) 1 calc R U P A 2
C19 C 0.5729(3) 0.33226(19) 0.2990(3) 0.0428(14) Uani 1 1 d . . . . .
C20 C 0.5524(3) 0.3480(2) 0.3513(3) 0.0457(15) Uani 1 1 d . . . . .
C21 C 0.5178(3) 0.3850(2) 0.3373(4) 0.0534(17) Uani 1 1 d . . . . .
H21 H 0.5048 0.3958 0.3737 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5022(3) 0.4061(2) 0.2707(4) 0.0519(16) Uani 1 1 d . . . . .
C23 C 0.5204(3) 0.3908(2) 0.2173(4) 0.0489(15) Uani 1 1 d . . . . .
H23 H 0.5086 0.4052 0.1711 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5567(3) 0.35378(19) 0.2316(3) 0.0438(14) Uani 1 1 d . . . . .
O3 O 0.60768(17) 0.29602(13) 0.3123(2) 0.0479(10) Uani 1 1 d . . . . .
C25A C 0.6705(10) 0.3093(6) 0.3389(14) 0.064(3) Uani 0.422(11) 1 d D U P B 1
H25A H 0.6769 0.3369 0.3657 0.077 Uiso 0.422(11) 1 calc R U P B 1
H25B H 0.6836 0.3123 0.2973 0.077 Uiso 0.422(11) 1 calc R U P B 1
C26A C 0.7043(7) 0.2742(5) 0.3893(10) 0.065(3) Uani 0.422(11) 1 d D U P B 1
H26A H 0.6931 0.2743 0.4325 0.078 Uiso 0.422(11) 1 calc R U P B 1
H26B H 0.7484 0.2808 0.4079 0.078 Uiso 0.422(11) 1 calc R U P B 1
C27A C 0.6946(9) 0.2302(6) 0.3576(13) 0.069(4) Uani 0.422(11) 1 d D U P B 1
H27A H 0.7191 0.2098 0.3957 0.104 Uiso 0.422(11) 1 calc R U P B 1
H27B H 0.6515 0.2226 0.3404 0.104 Uiso 0.422(11) 1 calc R U P B 1
H27C H 0.7069 0.2292 0.3158 0.104 Uiso 0.422(11) 1 calc R U P B 1
C25B C 0.6723(7) 0.2958(4) 0.3572(11) 0.064(3) Uani 0.578(11) 1 d D U P B 2
H25C H 0.6786 0.3004 0.4095 0.077 Uiso 0.578(11) 1 calc R U P B 2
H25D H 0.6909 0.3205 0.3423 0.077 Uiso 0.578(11) 1 calc R U P B 2
C26B C 0.7055(5) 0.2562(4) 0.3530(9) 0.065(2) Uani 0.578(11) 1 d D U P B 2
H26C H 0.7133 0.2576 0.3074 0.078 Uiso 0.578(11) 1 calc R U P B 2
H26D H 0.7456 0.2562 0.3956 0.078 Uiso 0.578(11) 1 calc R U P B 2
C27B C 0.6749(6) 0.2148(4) 0.3530(10) 0.069(3) Uani 0.578(11) 1 d D U P B 2
H27D H 0.7006 0.1911 0.3501 0.103 Uiso 0.578(11) 1 calc R U P B 2
H27E H 0.6681 0.2123 0.3987 0.103 Uiso 0.578(11) 1 calc R U P B 2
H27F H 0.6357 0.2137 0.3101 0.103 Uiso 0.578(11) 1 calc R U P B 2
C28 C 0.5004(3) 0.2542(2) 0.3812(3) 0.0431(14) Uani 1 1 d . . . . .
C29 C 0.5571(3) 0.2705(2) 0.4268(3) 0.0449(14) Uani 1 1 d . . . . .
C30 C 0.6021(3) 0.2424(2) 0.4723(3) 0.0515(16) Uani 1 1 d . . . . .
H30 H 0.6405 0.2534 0.5047 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5912(3) 0.1994(2) 0.4705(3) 0.0503(15) Uani 1 1 d . . . . .
C32 C 0.5355(3) 0.1826(2) 0.4241(3) 0.0489(15) Uani 1 1 d . . . . .
H32 H 0.5285 0.1525 0.4224 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4898(3) 0.2101(2) 0.3800(3) 0.0418(14) Uani 1 1 d . . . . .
O4 O 0.45566(18) 0.28080(13) 0.3353(2) 0.0464(10) Uani 1 1 d D . . . .
C34A C 0.417(3) 0.2919(14) 0.372(3) 0.078(3) Uani 0.244(17) 1 d D U P C 1
H34A H 0.4414 0.2953 0.4254 0.093 Uiso 0.244(17) 1 calc R U P C 1
H34B H 0.3867 0.2689 0.3643 0.093 Uiso 0.244(17) 1 calc R U P C 1
C35A C 0.3856(16) 0.3325(10) 0.3404(19) 0.079(3) Uani 0.244(17) 1 d D U P C 1
H35A H 0.3576 0.3393 0.3647 0.095 Uiso 0.244(17) 1 calc R U P C 1
H35B H 0.4164 0.3557 0.3536 0.095 Uiso 0.244(17) 1 calc R U P C 1
C36A C 0.3506(17) 0.3333(14) 0.260(2) 0.083(4) Uani 0.244(17) 1 d D U P C 1
H36A H 0.3317 0.3615 0.2451 0.125 Uiso 0.244(17) 1 calc R U P C 1
H36B H 0.3779 0.3276 0.2349 0.125 Uiso 0.244(17) 1 calc R U P C 1
H36C H 0.3189 0.3112 0.2461 0.125 Uiso 0.244(17) 1 calc R U P C 1
C34B C 0.4173(8) 0.3029(6) 0.3647(9) 0.076(3) Uani 0.756(17) 1 d D U P C 2
H34C H 0.4405 0.3269 0.3964 0.091 Uiso 0.756(17) 1 calc R U P C 2
H34D H 0.4061 0.2829 0.3962 0.091 Uiso 0.756(17) 1 calc R U P C 2
C35B C 0.3617(5) 0.3198(4) 0.3066(7) 0.080(2) Uani 0.756(17) 1 d D U P C 2
H35C H 0.3424 0.3397 0.3300 0.096 Uiso 0.756(17) 1 calc R U P C 2
H35D H 0.3331 0.2956 0.2859 0.096 Uiso 0.756(17) 1 calc R U P C 2
C36B C 0.3683(6) 0.3425(5) 0.2445(7) 0.084(3) Uani 0.756(17) 1 d D U P C 2
H36D H 0.3282 0.3522 0.2094 0.125 Uiso 0.756(17) 1 calc R U P C 2
H36E H 0.3952 0.3673 0.2636 0.125 Uiso 0.756(17) 1 calc R U P C 2
H36F H 0.3858 0.3230 0.2193 0.125 Uiso 0.756(17) 1 calc R U P C 2
S5 S 0.91332(7) 0.51099(6) 0.65742(10) 0.0562(4) Uani 1 1 d . . . . .
S6 S 0.75157(8) 0.64311(5) 0.51852(10) 0.0544(4) Uani 1 1 d . . . . .
S7 S 0.58315(7) 0.52180(5) 0.34754(10) 0.0574(5) Uani 1 1 d . . . . .
S8 S 0.74465(7) 0.39062(5) 0.48757(10) 0.0531(4) Uani 1 1 d . . . . .
Br5 Br 0.94047(4) 0.43358(3) 0.42135(5) 0.0690(2) Uani 1 1 d . . . . .
Br6 Br 0.79931(4) 0.59957(3) 0.80649(5) 0.0724(2) Uani 1 1 d . . . . .
Br7 Br 0.71180(3) 0.61867(2) 0.22719(4) 0.0630(2) Uani 1 1 d . . . . .
Br8 Br 0.55580(4) 0.42872(3) 0.56980(5) 0.0712(2) Uani 1 1 d . . . . .
C37 C 0.8278(2) 0.45364(18) 0.5643(3) 0.0424(14) Uani 1 1 d . . . . .
C38 C 0.8080(2) 0.42439(17) 0.5060(3) 0.0437(14) Uani 1 1 d . . . . .
C39 C 0.8420(3) 0.41819(18) 0.4637(4) 0.0475(15) Uani 1 1 d . . . . .
H39 H 0.8285 0.3984 0.4237 0.057 Uiso 1 1 calc R U . . .
C40 C 0.8952(3) 0.44088(19) 0.4801(3) 0.0461(14) Uani 1 1 d . . . . .
C41 C 0.9151(3) 0.4699(2) 0.5379(4) 0.0503(15) Uani 1 1 d . . . . .
H41 H 0.9518 0.4854 0.5487 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8815(3) 0.47656(19) 0.5803(3) 0.0447(14) Uani 1 1 d . . . . .
O5 O 0.79401(17) 0.46088(13) 0.6051(2) 0.0484(10) Uani 1 1 d . . . . .
C43 C 0.8081(3) 0.4338(2) 0.6686(4) 0.0619(18) Uani 1 1 d . . . . .
H43 H 0.8514 0.4373 0.7028 0.074 Uiso 1 1 calc R U . . .
H43A H 0.8012 0.4033 0.6531 0.074 Uiso 1 1 calc R U . . .
C44 C 0.7669(4) 0.4467(3) 0.7067(5) 0.076(2) Uani 1 1 d . . . . .
H44 H 0.7760 0.4766 0.7247 0.091 Uiso 1 1 calc R U . . .
H44A H 0.7239 0.4455 0.6707 0.091 Uiso 1 1 calc R U . . .
C45 C 0.7752(5) 0.4181(3) 0.7698(6) 0.104(3) Uani 1 1 d . . . . .
H45 H 0.7696 0.3882 0.7529 0.156 Uiso 1 1 calc R U . . .
H45A H 0.7453 0.4253 0.7903 0.156 Uiso 1 1 calc R U . . .
H45B H 0.8164 0.4218 0.8082 0.156 Uiso 1 1 calc R U . . .
C46 C 0.8257(3) 0.57359(18) 0.5880(3) 0.0435(14) Uani 1 1 d . . . . .
C47 C 0.7876(3) 0.60632(18) 0.5912(4) 0.0474(15) Uani 1 1 d . . . . .
C48 C 0.7805(3) 0.61480(19) 0.6567(4) 0.0515(16) Uani 1 1 d . . . . .
H48 H 0.7553 0.6377 0.6592 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8110(3) 0.5893(2) 0.7183(4) 0.0492(15) Uani 1 1 d . . . . .
C50 C 0.8479(3) 0.5564(2) 0.7152(4) 0.0499(15) Uani 1 1 d . . . . .
H50 H 0.8679 0.5390 0.7576 0.060 Uiso 1 1 calc R U . . .
C51 C 0.8561(2) 0.54834(18) 0.6507(3) 0.0438(14) Uani 1 1 d . . . . .
O6 O 0.83287(18) 0.56477(13) 0.5236(2) 0.0473(10) Uani 1 1 d . . . . .
C52A C 0.8740(6) 0.5906(4) 0.5022(7) 0.064(2) Uani 0.709(14) 1 d D U P D 1
H52A H 0.9120 0.5959 0.5464 0.077 Uiso 0.709(14) 1 calc R U P D 1
H52B H 0.8547 0.6187 0.4834 0.077 Uiso 0.709(14) 1 calc R U P D 1
C53A C 0.8894(5) 0.5692(4) 0.4435(6) 0.066(2) Uani 0.709(14) 1 d D U P D 1
H53A H 0.9062 0.5913 0.4208 0.080 Uiso 0.709(14) 1 calc R U P D 1
H53B H 0.9223 0.5482 0.4682 0.080 Uiso 0.709(14) 1 calc R U P D 1
C54A C 0.8392(6) 0.5465(5) 0.3824(7) 0.072(3) Uani 0.709(14) 1 d D U P D 1
H54A H 0.8551 0.5340 0.3480 0.108 Uiso 0.709(14) 1 calc R U P D 1
H54B H 0.8229 0.5236 0.4033 0.108 Uiso 0.709(14) 1 calc R U P D 1
H54C H 0.8068 0.5669 0.3557 0.108 Uiso 0.709(14) 1 calc R U P D 1
C52B C 0.8885(15) 0.5822(10) 0.5314(15) 0.065(2) Uani 0.291(14) 1 d D U P D 2
H52C H 0.9220 0.5613 0.5537 0.078 Uiso 0.291(14) 1 calc R U P D 2
H52D H 0.8979 0.6085 0.5622 0.078 Uiso 0.291(14) 1 calc R U P D 2
C53B C 0.8784(13) 0.5921(9) 0.4540(14) 0.066(2) Uani 0.291(14) 1 d D U P D 2
H53C H 0.9172 0.6032 0.4543 0.079 Uiso 0.291(14) 1 calc R U P D 2
H53D H 0.8485 0.6159 0.4371 0.079 Uiso 0.291(14) 1 calc R U P D 2
C54B C 0.8566(17) 0.5576(10) 0.3970(18) 0.066(3) Uani 0.291(14) 1 d D U P D 2
H54D H 0.8522 0.5692 0.3488 0.099 Uiso 0.291(14) 1 calc R U P D 2
H54E H 0.8862 0.5341 0.4109 0.099 Uiso 0.291(14) 1 calc R U P D 2
H54F H 0.8172 0.5469 0.3936 0.099 Uiso 0.291(14) 1 calc R U P D 2
C55 C 0.6736(2) 0.57885(18) 0.4329(4) 0.0432(14) Uani 1 1 d . . . . .
C56 C 0.7148(3) 0.61148(17) 0.4387(4) 0.0439(14) Uani 1 1 d . . . . .
C57 C 0.7242(3) 0.62410(19) 0.3765(4) 0.0490(15) Uani 1 1 d . . . . .
H57 H 0.7512 0.6471 0.3800 0.059 Uiso 1 1 calc R U . . .
C58 C 0.6945(3) 0.60335(19) 0.3097(4) 0.0462(14) Uani 1 1 d . . . . .
C59 C 0.6546(3) 0.57061(19) 0.3034(4) 0.0478(15) Uani 1 1 d . . . . .
H59 H 0.6348 0.5563 0.2573 0.057 Uiso 1 1 calc R U . . .
C60 C 0.6433(2) 0.55838(18) 0.3646(3) 0.0436(14) Uani 1 1 d . . . . .
O7 O 0.66384(18) 0.56494(13) 0.4930(2) 0.0485(10) Uani 1 1 d . . . . .
C61 C 0.6238(4) 0.5900(2) 0.5162(5) 0.076(2) Uani 1 1 d . . . . .
H61 H 0.5863 0.5973 0.4725 0.092 Uiso 1 1 calc R U . . .
H61A H 0.6442 0.6172 0.5389 0.092 Uiso 1 1 calc R U . . .
C62 C 0.6072(4) 0.5659(3) 0.5709(5) 0.082(2) Uani 1 1 d . . . . .
H62 H 0.5860 0.5860 0.5914 0.099 Uiso 1 1 calc R U . . .
H62A H 0.5775 0.5434 0.5435 0.099 Uiso 1 1 calc R U . . .
C63 C 0.6551(4) 0.5457(3) 0.6319(5) 0.091(3) Uani 1 1 d . . . . .
H63 H 0.6772 0.5258 0.6131 0.136 Uiso 1 1 calc R U . . .
H63A H 0.6376 0.5299 0.6617 0.136 Uiso 1 1 calc R U . . .
H63B H 0.6832 0.5676 0.6626 0.136 Uiso 1 1 calc R U . . .
C64 C 0.6645(2) 0.45790(18) 0.4250(3) 0.0419(14) Uani 1 1 d . . . . .
C65 C 0.6128(2) 0.48194(18) 0.4167(3) 0.0437(14) Uani 1 1 d . . . . .
C66 C 0.5797(3) 0.47218(19) 0.4574(4) 0.0486(15) Uani 1 1 d . . . . .
H66 H 0.5434 0.4876 0.4496 0.058 Uiso 1 1 calc R U . . .
C67 C 0.5991(3) 0.43984(19) 0.5098(4) 0.0483(15) Uani 1 1 d . . . . .
C68 C 0.6509(3) 0.41635(19) 0.5202(4) 0.0509(16) Uani 1 1 d . . . . .
H68 H 0.6640 0.3942 0.5564 0.061 Uiso 1 1 calc R U . . .
C69 C 0.6836(2) 0.42527(18) 0.4775(3) 0.0427(14) Uani 1 1 d . . . . .
O8 O 0.69724(17) 0.46711(13) 0.3833(2) 0.0479(10) Uani 1 1 d . . . . .
C70 C 0.6771(3) 0.4446(2) 0.3138(4) 0.0662(19) Uani 1 1 d . . . . .
H70 H 0.6348 0.4529 0.2820 0.079 Uiso 1 1 calc R U . . .
H70A H 0.6782 0.4133 0.3224 0.079 Uiso 1 1 calc R U . . .
C71 C 0.7193(4) 0.4563(3) 0.2763(5) 0.085(2) Uani 1 1 d . . . . .
H71 H 0.7159 0.4874 0.2652 0.102 Uiso 1 1 calc R U . . .
H71A H 0.7619 0.4501 0.3103 0.102 Uiso 1 1 calc R U . . .
C72 C 0.7036(6) 0.4313(4) 0.2053(7) 0.135(5) Uani 1 1 d . . . . .
H72 H 0.7315 0.4394 0.1823 0.202 Uiso 1 1 calc R U . . .
H72A H 0.7075 0.4005 0.2163 0.202 Uiso 1 1 calc R U . . .
H72B H 0.6617 0.4377 0.1713 0.202 Uiso 1 1 calc R U . . .
S9 S 1.05704(8) 0.19479(6) 0.90218(9) 0.0540(4) Uani 1 1 d . . . . .
S10 S 1.07652(8) 0.17595(6) 0.63230(9) 0.0585(5) Uani 1 1 d . . . . .
S11 S 0.92934(9) 0.31964(6) 0.52123(9) 0.0597(5) Uani 1 1 d . . . . .
S12 S 0.90222(8) 0.33306(5) 0.78834(10) 0.0561(4) Uani 1 1 d . . . . .
Br9 Br 0.80849(4) 0.17330(3) 0.80143(5) 0.0723(2) Uani 1 1 d . . . . .
Br10 Br 1.26277(3) 0.25057(3) 0.86852(4) 0.0694(2) Uani 1 1 d . . . . .
Br11 Br 0.84148(4) 0.15878(3) 0.42719(4) 0.0794(3) Uani 1 1 d . . . . .
Br12 Br 1.04660(4) 0.44674(3) 0.71920(5) 0.0753(2) Uani 1 1 d . . . . .
C73 C 0.9763(3) 0.26108(19) 0.8384(3) 0.0425(14) Uani 1 1 d . . . . .
C74 C 0.9168(3) 0.27792(19) 0.8082(3) 0.0445(14) Uani 1 1 d . . . . .
C75 C 0.8671(3) 0.2515(2) 0.7988(3) 0.0500(16) Uani 1 1 d . . . . .
H75 H 0.8271 0.2630 0.7791 0.060 Uiso 1 1 calc R U . . .
C76 C 0.8762(3) 0.2093(2) 0.8181(3) 0.0476(15) Uani 1 1 d . . . . .
C77 C 0.9340(3) 0.1918(2) 0.8472(3) 0.0494(15) Uani 1 1 d . . . . .
H77 H 0.9396 0.1623 0.8604 0.059 Uiso 1 1 calc R U . . .
C78 C 0.9839(3) 0.2177(2) 0.8572(3) 0.0446(14) Uani 1 1 d . . . . .
O9 O 1.02464(18) 0.28647(13) 0.8460(2) 0.0465(10) Uani 1 1 d . . . . .
C79 C 1.0520(3) 0.3085(2) 0.9164(4) 0.0618(18) Uani 1 1 d . . . . .
H79 H 1.0653 0.2876 0.9577 0.074 Uiso 1 1 calc R U . . .
H79A H 1.0222 0.3284 0.9229 0.074 Uiso 1 1 calc R U . . .
C80 C 1.1057(4) 0.3331(3) 0.9161(4) 0.074(2) Uani 1 1 d . . . . .
H80 H 1.0917 0.3540 0.8749 0.088 Uiso 1 1 calc R U . . .
H80A H 1.1343 0.3130 0.9077 0.088 Uiso 1 1 calc R U . . .
C81 C 1.1385(5) 0.3566(3) 0.9885(6) 0.106(3) Uani 1 1 d . . . . .
H81 H 1.1108 0.3776 0.9957 0.159 Uiso 1 1 calc R U . . .
H81A H 1.1740 0.3716 0.9872 0.159 Uiso 1 1 calc R U . . .
H81B H 1.1518 0.3360 1.0295 0.159 Uiso 1 1 calc R U . . .
C82 C 1.0691(3) 0.1896(2) 0.7676(3) 0.0452(14) Uani 1 1 d . . . . .
C83 C 1.1025(3) 0.19473(19) 0.7249(3) 0.0434(14) Uani 1 1 d . . . . .
C84 C 1.1609(3) 0.2115(2) 0.7554(3) 0.0472(15) Uani 1 1 d . . . . .
H84 H 1.1844 0.2136 0.7265 0.057 Uiso 1 1 calc R U . . .
C85 C 1.1845(3) 0.2250(2) 0.8282(3) 0.0485(15) Uani 1 1 d . . . . .
C86 C 1.1518(3) 0.2215(2) 0.8714(3) 0.0468(15) Uani 1 1 d . . . . .
H86 H 1.1686 0.2312 0.9214 0.056 Uiso 1 1 calc R U . . .
C87 C 1.0937(3) 0.20376(19) 0.8412(3) 0.0445(14) Uani 1 1 d . . . . .
O10 O 1.01164(18) 0.17237(14) 0.7375(2) 0.0514(11) Uani 1 1 d . . . . .
C88 C 1.0101(4) 0.1267(2) 0.7443(5) 0.0796(18) Uani 1 1 d D U . . .
H88 H 1.0385 0.1196 0.7955 0.096 Uiso 0.254(11) 1 calc R U P E 1
H88A H 1.0280 0.1146 0.7111 0.096 Uiso 0.254(11) 1 calc R U P E 1
H88B H 1.0252 0.1181 0.7970 0.096 Uiso 0.746(11) 1 calc R U P E 2
H88C H 1.0352 0.1126 0.7214 0.096 Uiso 0.746(11) 1 calc R U P E 2
C89A C 0.9536(10) 0.1022(12) 0.7300(16) 0.0835(17) Uani 0.254(11) 1 d D U P E 1
H89A H 0.9363 0.1111 0.7658 0.100 Uiso 0.254(11) 1 calc R U P E 1
H89B H 0.9633 0.0712 0.7374 0.100 Uiso 0.254(11) 1 calc R U P E 1
C90A C 0.9080(11) 0.1095(11) 0.6535(17) 0.094(4) Uani 0.254(11) 1 d D U P E 1
H90A H 0.8711 0.0929 0.6455 0.141 Uiso 0.254(11) 1 calc R U P E 1
H90B H 0.8978 0.1401 0.6464 0.141 Uiso 0.254(11) 1 calc R U P E 1
H90C H 0.9248 0.1003 0.6180 0.141 Uiso 0.254(11) 1 calc R U P E 1
C89B C 0.9433(5) 0.1148(3) 0.7035(8) 0.0835(17) Uani 0.746(11) 1 d D U P E 2
H89C H 0.9185 0.1305 0.7251 0.100 Uiso 0.746(11) 1 calc R U P E 2
H89D H 0.9292 0.1229 0.6506 0.100 Uiso 0.746(11) 1 calc R U P E 2
C90B C 0.9359(6) 0.0678(3) 0.7099(8) 0.101(3) Uani 0.746(11) 1 d D U P E 2
H90D H 0.8929 0.0600 0.6836 0.151 Uiso 0.746(11) 1 calc R U P E 2
H90E H 0.9603 0.0523 0.6880 0.151 Uiso 0.746(11) 1 calc R U P E 2
H90F H 0.9496 0.0599 0.7623 0.151 Uiso 0.746(11) 1 calc R U P E 2
C91 C 0.9982(3) 0.2463(2) 0.5820(3) 0.0450(15) Uani 1 1 d . . . . .
C92 C 0.9435(3) 0.2640(2) 0.5333(3) 0.0487(15) Uani 1 1 d . . . . .
C93 C 0.8978(3) 0.2378(2) 0.4862(3) 0.0536(17) Uani 1 1 d . . . . .
H93 H 0.8608 0.2500 0.4524 0.064 Uiso 1 1 calc R U . . .
C94 C 0.9060(3) 0.1946(3) 0.4884(3) 0.0555(18) Uani 1 1 d . . . . .
C95 C 0.9592(3) 0.1756(2) 0.5363(3) 0.0508(16) Uani 1 1 d . . . . .
H95 H 0.9639 0.1453 0.5374 0.061 Uiso 1 1 calc R U . . .
C96 C 1.0058(3) 0.2017(2) 0.5830(3) 0.0458(15) Uani 1 1 d . . . . .
O11 O 1.04387(18) 0.27091(14) 0.6307(2) 0.0470(10) Uani 1 1 d D . . . .
C97A C 1.0854(16) 0.2769(11) 0.594(2) 0.060(2) Uani 0.193(12) 1 d D U P F 1
H97A H 1.0627 0.2774 0.5392 0.072 Uiso 0.193(12) 1 calc R U P F 1
H97B H 1.1158 0.2534 0.6067 0.072 Uiso 0.193(12) 1 calc R U P F 1
C98A C 1.1164(16) 0.3198(10) 0.6217(19) 0.061(2) Uani 0.193(12) 1 d D U P F 1
H98A H 1.1537 0.3217 0.6119 0.074 Uiso 0.193(12) 1 calc R U P F 1
H98B H 1.0888 0.3433 0.5941 0.074 Uiso 0.193(12) 1 calc R U P F 1
C99A C 1.133(2) 0.3259(15) 0.7041(18) 0.062(4) Uani 0.193(12) 1 d D U P F 1
H99A H 1.1530 0.3538 0.7197 0.094 Uiso 0.193(12) 1 calc R U P F 1
H99B H 1.0963 0.3247 0.7140 0.094 Uiso 0.193(12) 1 calc R U P F 1
H99C H 1.1613 0.3031 0.7318 0.094 Uiso 0.193(12) 1 calc R U P F 1
C97B C 1.0821(4) 0.2967(3) 0.6044(5) 0.060(2) Uani 0.807(12) 1 d D U P F 2
H97C H 1.0591 0.3223 0.5778 0.072 Uiso 0.807(12) 1 calc R U P F 2
H97D H 1.0933 0.2797 0.5693 0.072 Uiso 0.807(12) 1 calc R U P F 2
C98B C 1.1383(4) 0.3106(3) 0.6679(5) 0.061(2) Uani 0.807(12) 1 d D U P F 2
H98C H 1.1607 0.3310 0.6494 0.073 Uiso 0.807(12) 1 calc R U P F 2
H98D H 1.1647 0.2852 0.6876 0.073 Uiso 0.807(12) 1 calc R U P F 2
C99B C 1.1276(4) 0.3318(4) 0.7313(6) 0.064(2) Uani 0.807(12) 1 d D U P F 2
H99D H 1.1668 0.3399 0.7705 0.096 Uiso 0.807(12) 1 calc R U P F 2
H99E H 1.1026 0.3575 0.7130 0.096 Uiso 0.807(12) 1 calc R U P F 2
H99F H 1.1066 0.3117 0.7513 0.096 Uiso 0.807(12) 1 calc R U P F 2
C100 C 0.9238(3) 0.32482(19) 0.6596(3) 0.0421(14) Uani 1 1 d . . . . .
C101 C 0.9475(3) 0.3406(2) 0.6110(3) 0.0477(15) Uani 1 1 d . . . . .
C102 C 0.9831(3) 0.3777(2) 0.6282(4) 0.0570(17) Uani 1 1 d . . . . .
H102 H 0.9986 0.3887 0.5943 0.068 Uiso 1 1 calc R U . . .
C103 C 0.9956(3) 0.3981(2) 0.6945(4) 0.0544(17) Uani 1 1 d . . . . .
C104 C 0.9730(3) 0.3825(2) 0.7442(4) 0.0510(16) Uani 1 1 d . . . . .
H104 H 0.9820 0.3969 0.7899 0.061 Uiso 1 1 calc R U . . .
C105 C 0.9371(3) 0.3460(2) 0.7271(3) 0.0472(15) Uani 1 1 d . . . . .
O12 O 0.89039(18) 0.28817(14) 0.6439(2) 0.0498(10) Uani 1 1 d . . . . .
C106 C 0.8231(9) 0.2873(5) 0.5949(12) 0.072(3) Uani 0.551(14) 1 d D U P G 1
H106 H 0.8031 0.3119 0.6078 0.086 Uiso 0.551(14) 1 calc R U P G 1
H107 H 0.8176 0.2908 0.5427 0.086 Uiso 0.551(14) 1 calc R U P G 1
C107 C 0.7930(5) 0.2470(5) 0.6024(10) 0.072(3) Uani 0.551(14) 1 d D U P G 1
H108 H 0.7551 0.2437 0.5572 0.087 Uiso 0.551(14) 1 calc R U P G 1
H109 H 0.7809 0.2505 0.6446 0.087 Uiso 0.551(14) 1 calc R U P G 1
C108 C 0.8281(7) 0.2060(5) 0.6137(11) 0.074(3) Uani 0.551(14) 1 d D U P G 1
H110 H 0.8030 0.1821 0.6176 0.111 Uiso 0.551(14) 1 calc R U P G 1
H111 H 0.8392 0.2012 0.5715 0.111 Uiso 0.551(14) 1 calc R U P G 1
H112 H 0.8652 0.2080 0.6593 0.111 Uiso 0.551(14) 1 calc R U P G 1
C109 C 0.8289(10) 0.2978(7) 0.6127(14) 0.072(3) Uani 0.449(14) 1 d D U P G 2
H113 H 0.8217 0.3237 0.5814 0.086 Uiso 0.449(14) 1 calc R U P G 2
H114 H 0.8141 0.3034 0.6520 0.086 Uiso 0.449(14) 1 calc R U P G 2
C110 C 0.7963(7) 0.2607(6) 0.5672(11) 0.072(3) Uani 0.449(14) 1 d D U P G 2
H115 H 0.7522 0.2658 0.5522 0.087 Uiso 0.449(14) 1 calc R U P G 2
H116 H 0.8038 0.2611 0.5213 0.087 Uiso 0.449(14) 1 calc R U P G 2
C111 C 0.8093(9) 0.2168(7) 0.5976(14) 0.078(3) Uani 0.449(14) 1 d D U P G 2
H117 H 0.7838 0.1963 0.5604 0.117 Uiso 0.449(14) 1 calc R U P G 2
H118 H 0.8523 0.2101 0.6108 0.117 Uiso 0.449(14) 1 calc R U P G 2
H119 H 0.8003 0.2149 0.6419 0.117 Uiso 0.449(14) 1 calc R U P G 2
C1S C 0.4742(6) 0.0364(4) 0.4500(6) 0.135(5) Uiso 0.5 1 d D U P H -1
C2S C 0.5020(8) 0.0738(5) 0.5032(10) 0.131(6) Uiso 0.5 1 d D U P H -1
H120 H 0.4785 0.0999 0.4829 0.197 Uiso 0.5 1 calc R U P H -1
H121 H 0.5011 0.0674 0.5514 0.197 Uiso 0.5 1 calc R U P H -1
H122 H 0.5443 0.0781 0.5093 0.197 Uiso 0.5 1 calc R U P H -1
C3S C 0.4894(9) 0.0387(7) 0.3816(9) 0.132(6) Uiso 0.5 1 d D U P H -1
H123 H 0.4710 0.0645 0.3530 0.198 Uiso 0.5 1 calc R U P H -1
H124 H 0.5337 0.0397 0.3973 0.198 Uiso 0.5 1 calc R U P H -1
H125 H 0.4732 0.0132 0.3508 0.198 Uiso 0.5 1 calc R U P H -1
C4S C 0.4058(5) 0.0320(6) 0.4293(11) 0.146(7) Uiso 0.5 1 d D U P H -1
H126 H 0.3859 0.0597 0.4116 0.219 Uiso 0.5 1 calc R U P H -1
H127 H 0.3889 0.0105 0.3900 0.219 Uiso 0.5 1 calc R U P H -1
H128 H 0.3988 0.0230 0.4729 0.219 Uiso 0.5 1 calc R U P H -1
C5S C 0.5087(7) -0.0055(4) 0.4783(9) 0.153(5) Uiso 0.5 1 d D U P H -1
H150 H 0.5530 0.0004 0.4988 0.183 Uiso 0.5 1 calc R U P H -1
H151 H 0.4994 -0.0255 0.4361 0.183 Uiso 0.5 1 calc R U P H -1
C6S C 0.4927(7) -0.0270(4) 0.5378(9) 0.164(5) Uiso 0.5 1 d D U P H -1
H154 H 0.4515 -0.0160 0.5307 0.196 Uiso 0.5 1 calc R U P H -1
C7S C 0.4864(13) -0.0757(5) 0.5279(14) 0.190(8) Uiso 0.5 1 d D U P H -1
H129 H 0.4761 -0.0880 0.5671 0.285 Uiso 0.5 1 calc R U P H -1
H130 H 0.4540 -0.0823 0.4795 0.285 Uiso 0.5 1 calc R U P H -1
H131 H 0.5249 -0.0878 0.5307 0.285 Uiso 0.5 1 calc R U P H -1
C8S C 0.5359(13) -0.0142(7) 0.6162(8) 0.178(8) Uiso 0.5 1 d D U P H -1
H132 H 0.5237 -0.0288 0.6522 0.267 Uiso 0.5 1 calc R U P H -1
H133 H 0.5776 -0.0226 0.6246 0.267 Uiso 0.5 1 calc R U P H -1
H134 H 0.5341 0.0169 0.6221 0.267 Uiso 0.5 1 calc R U P H -1
C1W C 0.2104(8) 0.0284(6) 0.4027(8) 0.250(8) Uiso 0.5 1 d D U P . .
C2W C 0.2062(13) 0.0120(10) 0.3276(9) 0.251(10) Uiso 0.5 1 d D U P . .
H135 H 0.1695 0.0237 0.2882 0.376 Uiso 0.5 1 calc R U P . .
H136 H 0.2423 0.0213 0.3198 0.376 Uiso 0.5 1 calc R U P . .
H137 H 0.2042 -0.0194 0.3267 0.376 Uiso 0.5 1 calc R U P . .
C3W C 0.2304(14) 0.0753(6) 0.4158(17) 0.254(10) Uiso 0.5 1 d D U P . .
H138 H 0.1996 0.0934 0.3790 0.381 Uiso 0.5 1 calc R U P . .
H139 H 0.2351 0.0840 0.4656 0.381 Uiso 0.5 1 calc R U P . .
H140 H 0.2694 0.0787 0.4112 0.381 Uiso 0.5 1 calc R U P . .
C4W C 0.1517(7) 0.0203(10) 0.4139(14) 0.285(10) Uiso 0.5 1 d D U P . .
H141 H 0.1170 0.0317 0.3714 0.427 Uiso 0.5 1 calc R U P . .
H142 H 0.1463 -0.0105 0.4182 0.427 Uiso 0.5 1 calc R U P . .
H143 H 0.1541 0.0348 0.4592 0.427 Uiso 0.5 1 calc R U P . .
C5W C 0.2666(6) 0.0115(8) 0.4670(10) 0.246(8) Uiso 0.5 1 d D U P . .
H152 H 0.2945 0.0358 0.4900 0.296 Uiso 0.5 1 calc R U P . .
H153 H 0.2883 -0.0089 0.4476 0.296 Uiso 0.5 1 calc R U P . .
C6W C 0.2511(7) -0.0109(6) 0.5262(9) 0.235(8) Uiso 0.5 1 d D U P . .
H174 H 0.2073 -0.0045 0.5143 0.282 Uiso 0.5 1 calc R U P . .
C7W C 0.2873(15) 0.0072(9) 0.6037(9) 0.220(10) Uiso 0.5 1 d D U P . .
H144 H 0.2759 -0.0081 0.6398 0.329 Uiso 0.5 1 calc R U P . .
H145 H 0.3310 0.0035 0.6166 0.329 Uiso 0.5 1 calc R U P . .
H146 H 0.2782 0.0378 0.6045 0.329 Uiso 0.5 1 calc R U P . .
C8W C 0.2565(13) -0.0597(6) 0.5236(14) 0.214(10) Uiso 0.5 1 d D U P . .
H175 H 0.2462 -0.0726 0.5624 0.321 Uiso 0.5 1 calc R U P . .
H176 H 0.2284 -0.0702 0.4751 0.321 Uiso 0.5 1 calc R U P . .
H177 H 0.2983 -0.0674 0.5317 0.321 Uiso 0.5 1 calc R U P . .
C1T C 0.0082(8) 0.5300(6) 0.0568(9) 0.244(8) Uiso 0.5 1 d D U P I -2
C2T C 0.0718(9) 0.5198(10) 0.1143(14) 0.253(10) Uiso 0.5 1 d D U P I -2
H156 H 0.0895 0.5456 0.1432 0.379 Uiso 0.5 1 calc R U P I -2
H157 H 0.0692 0.4972 0.1474 0.379 Uiso 0.5 1 calc R U P I -2
H158 H 0.0975 0.5101 0.0892 0.379 Uiso 0.5 1 calc R U P I -2
C3T C -0.0399(11) 0.5298(10) 0.0896(15) 0.253(10) Uiso 0.5 1 d D U P I -2
H168 H -0.0314 0.5531 0.1258 0.380 Uiso 0.5 1 calc R U P I -2
H169 H -0.0803 0.5340 0.0498 0.380 Uiso 0.5 1 calc R U P I -2
H170 H -0.0388 0.5023 0.1140 0.380 Uiso 0.5 1 calc R U P I -2
C4T C 0.0060(14) 0.5704(6) 0.0125(14) 0.240(10) Uiso 0.5 1 d D U P I -2
H159 H 0.0269 0.5938 0.0464 0.360 Uiso 0.5 1 calc R U P I -2
H160 H 0.0262 0.5650 -0.0212 0.360 Uiso 0.5 1 calc R U P I -2
H161 H -0.0366 0.5785 -0.0163 0.360 Uiso 0.5 1 calc R U P I -2
C5T C -0.0232(11) 0.4917(7) 0.0090(11) 0.245(8) Uiso 0.5 1 d D U P I -2
H171 H -0.0674 0.4934 -0.0031 0.294 Uiso 0.5 1 calc R U P I -2
H172 H -0.0076 0.4651 0.0379 0.294 Uiso 0.5 1 calc R U P I -2
C6T C -0.0136(9) 0.4889(6) -0.0628(10) 0.245(8) Uiso 0.5 1 d D U P I -2
H173 H 0.0299 0.4806 -0.0486 0.294 Uiso 0.5 1 calc R U P I -2
C7T C -0.0520(15) 0.4535(8) -0.1142(14) 0.251(10) Uiso 0.5 1 d D U P I -2
H162 H -0.0444 0.4529 -0.1595 0.376 Uiso 0.5 1 calc R U P I -2
H163 H -0.0409 0.4257 -0.0890 0.376 Uiso 0.5 1 calc R U P I -2
H164 H -0.0952 0.4592 -0.1270 0.376 Uiso 0.5 1 calc R U P I -2
C8T C -0.0221(18) 0.5321(8) -0.1024(13) 0.254(10) Uiso 0.5 1 d D U P I -2
H165 H -0.0155 0.5287 -0.1481 0.381 Uiso 0.5 1 calc R U P I -2
H166 H -0.0635 0.5426 -0.1146 0.381 Uiso 0.5 1 calc R U P I -2
H167 H 0.0073 0.5528 -0.0700 0.381 Uiso 0.5 1 calc R U P I -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C15 S1 C2 104.8(3) . . ?
C11 S2 C24 105.4(3) . . ?
C29 S3 C20 105.7(3) . . ?
C33 S4 C6 105.6(3) . . ?
O1 C1 C2 120.5(5) . . ?
O1 C1 C6 120.5(5) . . ?
C2 C1 C6 119.0(5) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 S1 117.0(4) . . ?
C1 C2 S1 122.3(5) . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 Br1 119.0(5) . . ?
C3 C4 Br1 119.3(4) . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 S4 116.6(4) . . ?
C1 C6 S4 122.7(5) . . ?
C1 O1 C7 115.9(4) . . ?
O1 C7 C8 107.9(6) . . ?
O1 C7 H7 110.1 . . ?
C8 C7 H7 110.1 . . ?
O1 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
H7 C7 H7A 108.4 . . ?
C9 C8 C7 111.5(7) . . ?
C9 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
H8 C8 H8A 108.0 . . ?
C8 C9 H9 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C10 C15 120.6(5) . . ?
O2 C10 C11 119.4(5) . . ?
C15 C10 C11 119.9(5) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 S2 118.0(4) . . ?
C10 C11 S2 122.4(5) . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.8(6) . . ?
C12 C13 Br2 119.2(5) . . ?
C14 C13 Br2 119.0(5) . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 119.7(5) . . ?
C10 C15 S1 123.1(5) . . ?
C14 C15 S1 116.8(4) . . ?
C10 O2 C16 114.8(5) . . ?
O2 C16 C17B 121.7(14) . . ?
O2 C16 C17A 102.6(8) . . ?
O2 C16 H16 111.2 . . ?
C17A C16 H16 111.2 . . ?
O2 C16 H16A 111.2 . . ?
C17A C16 H16A 111.2 . . ?
H16 C16 H16A 109.2 . . ?
O2 C16 H16B 106.9 . . ?
C17B C16 H16B 106.9 . . ?
O2 C16 H16C 106.9 . . ?
C17B C16 H16C 106.9 . . ?
H16B C16 H16C 106.7 . . ?
C18A C17A C16 110.8(11) . . ?
C18A C17A H17A 109.5 . . ?
C16 C17A H17A 109.5 . . ?
C18A C17A H17B 109.5 . . ?
C16 C17A H17B 109.5 . . ?
H17A C17A H17B 108.1 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C18B C17B C16 115.4(19) . . ?
C18B C17B H17C 108.4 . . ?
C16 C17B H17C 108.4 . . ?
C18B C17B H17D 108.4 . . ?
C16 C17B H17D 108.4 . . ?
H17C C17B H17D 107.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O3 C19 C20 121.1(6) . . ?
O3 C19 C24 119.7(5) . . ?
C20 C19 C24 119.2(6) . . ?
C21 C20 C19 120.4(6) . . ?
C21 C20 S3 116.3(5) . . ?
C19 C20 S3 123.0(5) . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 Br3 119.5(5) . . ?
C21 C22 Br3 119.5(5) . . ?
C22 C23 C24 119.5(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 120.0(5) . . ?
C19 C24 S2 124.0(5) . . ?
C23 C24 S2 115.5(5) . . ?
C19 O3 C25A 107.5(8) . . ?
C19 O3 C25B 122.9(7) . . ?
O3 C25A C26A 104.1(15) . . ?
O3 C25A H25A 110.9 . . ?
C26A C25A H25A 110.9 . . ?
O3 C25A H25B 110.9 . . ?
C26A C25A H25B 110.9 . . ?
H25A C25A H25B 109.0 . . ?
C25A C26A C27A 116.6(15) . . ?
C25A C26A H26A 108.1 . . ?
C27A C26A H26A 108.1 . . ?
C25A C26A H26B 108.1 . . ?
C27A C26A H26B 108.1 . . ?
H26A C26A H26B 107.3 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O3 C25B C26B 115.8(12) . . ?
O3 C25B H25C 108.3 . . ?
C26B C25B H25C 108.3 . . ?
O3 C25B H25D 108.3 . . ?
C26B C25B H25D 108.3 . . ?
H25C C25B H25D 107.4 . . ?
C27B C26B C25B 116.5(12) . . ?
C27B C26B H26C 108.2 . . ?
C25B C26B H26C 108.2 . . ?
C27B C26B H26D 108.2 . . ?
C25B C26B H26D 108.2 . . ?
H26C C26B H26D 107.3 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O4 C28 C29 120.5(6) . . ?
O4 C28 C33 119.8(5) . . ?
C29 C28 C33 119.7(6) . . ?
C28 C29 C30 119.1(6) . . ?
C28 C29 S3 124.4(5) . . ?
C30 C29 S3 116.0(4) . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.9(6) . . ?
C30 C31 Br4 120.0(5) . . ?
C32 C31 Br4 119.0(5) . . ?
C31 C32 C33 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C28 120.4(5) . . ?
C32 C33 S4 115.9(5) . . ?
C28 C33 S4 123.2(5) . . ?
C28 O4 C34A 108.2(14) . . ?
C28 O4 C34B 118.8(6) . . ?
O4 C34A C35A 109(4) . . ?
O4 C34A H34A 109.8 . . ?
C35A C34A H34A 109.8 . . ?
O4 C34A H34B 109.8 . . ?
C35A C34A H34B 109.8 . . ?
H34A C34A H34B 108.3 . . ?
C36A C35A C34A 116(2) . . ?
C36A C35A H35A 108.3 . . ?
C34A C35A H35A 108.3 . . ?
C36A C35A H35B 108.3 . . ?
C34A C35A H35B 108.3 . . ?
H35A C35A H35B 107.4 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O4 C34B C35B 112.7(12) . . ?
O4 C34B H34C 109.1 . . ?
C35B C34B H34C 109.1 . . ?
O4 C34B H34D 109.1 . . ?
C35B C34B H34D 109.1 . . ?
H34C C34B H34D 107.8 . . ?
C34B C35B C36B 117.0(13) . . ?
C34B C35B H35C 108.0 . . ?
C36B C35B H35C 108.0 . . ?
C34B C35B H35D 108.0 . . ?
C36B C35B H35D 108.0 . . ?
H35C C35B H35D 107.3 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C51 S5 C42 106.4(3) . . ?
C56 S6 C47 105.5(3) . . ?
C60 S7 C65 105.2(3) . . ?
C38 S8 C69 105.3(3) . . ?
O5 C37 C38 120.4(5) . . ?
O5 C37 C42 119.5(5) . . ?
C38 C37 C42 120.1(6) . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 S8 117.1(4) . . ?
C37 C38 S8 122.8(5) . . ?
C40 C39 C38 119.8(6) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.7(6) . . ?
C39 C40 Br5 119.9(5) . . ?
C41 C40 Br5 119.4(5) . . ?
C40 C41 C42 120.2(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 119.5(6) . . ?
C41 C42 S5 117.0(5) . . ?
C37 C42 S5 123.3(5) . . ?
C37 O5 C43 115.2(4) . . ?
O5 C43 C44 107.6(6) . . ?
O5 C43 H43 110.2 . . ?
C44 C43 H43 110.2 . . ?
O5 C43 H43A 110.2 . . ?
C44 C43 H43A 110.2 . . ?
H43 C43 H43A 108.5 . . ?
C45 C44 C43 111.2(7) . . ?
C45 C44 H44 109.4 . . ?
C43 C44 H44 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
H44 C44 H44A 108.0 . . ?
C44 C45 H45 109.5 . . ?
C44 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O6 C46 C47 121.2(6) . . ?
O6 C46 C51 119.3(5) . . ?
C47 C46 C51 119.4(6) . . ?
C46 C47 C48 120.6(6) . . ?
C46 C47 S6 123.8(5) . . ?
C48 C47 S6 115.3(5) . . ?
C49 C48 C47 119.0(6) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C50 C49 C48 120.7(6) . . ?
C50 C49 Br6 120.2(5) . . ?
C48 C49 Br6 119.1(5) . . ?
C49 C50 C51 120.6(6) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C46 119.6(6) . . ?
C50 C51 S5 116.3(5) . . ?
C46 C51 S5 123.5(5) . . ?
C46 O6 C52B 106.7(12) . . ?
C46 O6 C52A 120.3(6) . . ?
O6 C52A C53A 112.4(9) . . ?
O6 C52A H52A 109.1 . . ?
C53A C52A H52A 109.1 . . ?
O6 C52A H52B 109.1 . . ?
C53A C52A H52B 109.1 . . ?
H52A C52A H52B 107.9 . . ?
C54A C53A C52A 117.5(10) . . ?
C54A C53A H53A 107.9 . . ?
C52A C53A H53A 107.9 . . ?
C54A C53A H53B 107.9 . . ?
C52A C53A H53B 107.9 . . ?
H53A C53A H53B 107.2 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
O6 C52B C53B 102(2) . . ?
O6 C52B H52C 111.3 . . ?
C53B C52B H52C 111.3 . . ?
O6 C52B H52D 111.3 . . ?
C53B C52B H52D 111.3 . . ?
H52C C52B H52D 109.2 . . ?
C52B C53B C54B 119.4(18) . . ?
C52B C53B H53C 107.5 . . ?
C54B C53B H53C 107.5 . . ?
C52B C53B H53D 107.5 . . ?
C54B C53B H53D 107.5 . . ?
H53C C53B H53D 107.0 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
O7 C55 C56 121.6(6) . . ?
O7 C55 C60 119.0(5) . . ?
C56 C55 C60 119.4(6) . . ?
C57 C56 C55 119.7(6) . . ?
C57 C56 S6 115.3(4) . . ?
C55 C56 S6 124.6(5) . . ?
C58 C57 C56 120.3(6) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C57 120.6(6) . . ?
C59 C58 Br7 119.7(5) . . ?
C57 C58 Br7 119.6(5) . . ?
C58 C59 C60 119.8(6) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C55 120.1(5) . . ?
C59 C60 S7 116.2(5) . . ?
C55 C60 S7 123.2(5) . . ?
C55 O7 C61 118.0(5) . . ?
O7 C61 C62 111.0(6) . . ?
O7 C61 H61 109.4 . . ?
C62 C61 H61 109.4 . . ?
O7 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
H61 C61 H61A 108.0 . . ?
C63 C62 C61 118.1(7) . . ?
C63 C62 H62 107.8 . . ?
C61 C62 H62 107.8 . . ?
C63 C62 H62A 107.8 . . ?
C61 C62 H62A 107.8 . . ?
H62 C62 H62A 107.1 . . ?
C62 C63 H63 109.5 . . ?
C62 C63 H63A 109.5 . . ?
H63 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O8 C64 C69 120.0(5) . . ?
O8 C64 C65 120.6(5) . . ?
C69 C64 C65 119.4(6) . . ?
C66 C65 C64 120.4(5) . . ?
C66 C65 S7 117.3(4) . . ?
C64 C65 S7 122.0(5) . . ?
C65 C66 C67 119.8(6) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C68 C67 C66 120.7(6) . . ?
C68 C67 Br8 119.6(5) . . ?
C66 C67 Br8 119.6(5) . . ?
C67 C68 C69 119.7(6) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C64 119.9(5) . . ?
C68 C69 S8 116.9(5) . . ?
C64 C69 S8 122.9(5) . . ?
C64 O8 C70 114.4(5) . . ?
O8 C70 C71 108.2(6) . . ?
O8 C70 H70 110.1 . . ?
C71 C70 H70 110.1 . . ?
O8 C70 H70A 110.1 . . ?
C71 C70 H70A 110.1 . . ?
H70 C70 H70A 108.4 . . ?
C72 C71 C70 111.1(8) . . ?
C72 C71 H71 109.4 . . ?
C70 C71 H71 109.4 . . ?
C72 C71 H71A 109.4 . . ?
C70 C71 H71A 109.4 . . ?
H71 C71 H71A 108.0 . . ?
C71 C72 H72 109.5 . . ?
C71 C72 H72A 109.5 . . ?
H72 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C78 S9 C87 104.9(3) . . ?
C96 S10 C83 106.2(3) . . ?
C92 S11 C101 105.8(3) . . ?
C74 S12 C105 105.5(3) . . ?
O9 C73 C78 121.2(5) . . ?
O9 C73 C74 120.2(5) . . ?
C78 C73 C74 118.5(6) . . ?
C75 C74 C73 120.1(6) . . ?
C75 C74 S12 117.4(5) . . ?
C73 C74 S12 122.3(5) . . ?
C76 C75 C74 120.0(6) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 121.2(6) . . ?
C75 C76 Br9 119.7(5) . . ?
C77 C76 Br9 119.1(5) . . ?
C76 C77 C78 119.5(6) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 H77 120.3 . . ?
C77 C78 C73 120.8(5) . . ?
C77 C78 S9 117.3(5) . . ?
C73 C78 S9 121.7(5) . . ?
C73 O9 C79 114.9(4) . . ?
O9 C79 C80 107.4(5) . . ?
O9 C79 H79 110.2 . . ?
C80 C79 H79 110.2 . . ?
O9 C79 H79A 110.2 . . ?
C80 C79 H79A 110.2 . . ?
H79 C79 H79A 108.5 . . ?
C79 C80 C81 111.4(7) . . ?
C79 C80 H80 109.3 . . ?
C81 C80 H80 109.3 . . ?
C79 C80 H80A 109.3 . . ?
C81 C80 H80A 109.3 . . ?
H80 C80 H80A 108.0 . . ?
C80 C81 H81 109.5 . . ?
C80 C81 H81A 109.5 . . ?
H81 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O10 C82 C83 120.5(5) . . ?
O10 C82 C87 120.2(5) . . ?
C83 C82 C87 119.2(6) . . ?
C84 C83 C82 120.7(5) . . ?
C84 C83 S10 116.7(4) . . ?
C82 C83 S10 122.4(5) . . ?
C85 C84 C83 119.2(6) . . ?
C85 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C86 C85 C84 121.5(6) . . ?
C86 C85 Br10 119.3(5) . . ?
C84 C85 Br10 119.2(5) . . ?
C85 C86 C87 119.2(6) . . ?
C85 C86 H86 120.4 . . ?
C87 C86 H86 120.4 . . ?
C86 C87 C82 120.1(6) . . ?
C86 C87 S9 117.2(4) . . ?
C82 C87 S9 122.4(5) . . ?
C82 O10 C88 114.2(5) . . ?
O10 C88 C89A 123.5(16) . . ?
O10 C88 C89B 104.7(7) . . ?
O10 C88 H88 106.5 . . ?
C89A C88 H88 106.5 . . ?
O10 C88 H88A 106.5 . . ?
C89A C88 H88A 106.5 . . ?
H88 C88 H88A 106.5 . . ?
O10 C88 H88B 110.8 . . ?
C89B C88 H88B 110.8 . . ?
O10 C88 H88C 110.8 . . ?
C89B C88 H88C 110.8 . . ?
H88B C88 H88C 108.9 . . ?
C88 C89A C90A 111.1(17) . . ?
C88 C89A H89A 109.4 . . ?
C90A C89A H89A 109.4 . . ?
C88 C89A H89B 109.4 . . ?
C90A C89A H89B 109.4 . . ?
H89A C89A H89B 108.0 . . ?
C89A C90A H90A 109.5 . . ?
C89A C90A H90B 109.5 . . ?
H90A C90A H90B 109.5 . . ?
C89A C90A H90C 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C90B C89B C88 109.4(9) . . ?
C90B C89B H89C 109.8 . . ?
C88 C89B H89C 109.8 . . ?
C90B C89B H89D 109.8 . . ?
C88 C89B H89D 109.8 . . ?
H89C C89B H89D 108.2 . . ?
C89B C90B H90D 109.5 . . ?
C89B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
C89B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
O11 C91 C92 121.9(6) . . ?
O11 C91 C96 119.0(5) . . ?
C92 C91 C96 119.0(6) . . ?
C93 C92 C91 120.1(6) . . ?
C93 C92 S11 115.7(5) . . ?
C91 C92 S11 124.1(5) . . ?
C94 C93 C92 120.0(6) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 121.9(6) . . ?
C93 C94 Br11 119.6(5) . . ?
C95 C94 Br11 118.5(6) . . ?
C94 C95 C96 118.7(6) . . ?
C94 C95 H95 120.7 . . ?
C96 C95 H95 120.7 . . ?
C95 C96 C91 120.4(6) . . ?
C95 C96 S10 115.9(5) . . ?
C91 C96 S10 123.1(5) . . ?
C91 O11 C97B 120.0(5) . . ?
C91 O11 C97A 103.5(12) . . ?
O11 C97A C98A 105.1(15) . . ?
O11 C97A H97A 110.7 . . ?
C98A C97A H97A 110.7 . . ?
O11 C97A H97B 110.7 . . ?
C98A C97A H97B 110.7 . . ?
H97A C97A H97B 108.8 . . ?
C99A C98A C97A 112.3(18) . . ?
C99A C98A H98A 109.1 . . ?
C97A C98A H98A 109.1 . . ?
C99A C98A H98B 109.1 . . ?
C97A C98A H98B 109.1 . . ?
H98A C98A H98B 107.9 . . ?
C98A C99A H99A 109.5 . . ?
C98A C99A H99B 109.5 . . ?
H99A C99A H99B 109.5 . . ?
C98A C99A H99C 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
O11 C97B C98B 110.3(7) . . ?
O11 C97B H97C 109.6 . . ?
C98B C97B H97C 109.6 . . ?
O11 C97B H97D 109.6 . . ?
C98B C97B H97D 109.6 . . ?
H97C C97B H97D 108.1 . . ?
C97B C98B C99B 115.0(7) . . ?
C97B C98B H98C 108.5 . . ?
C99B C98B H98C 108.5 . . ?
C97B C98B H98D 108.5 . . ?
C99B C98B H98D 108.5 . . ?
H98C C98B H98D 107.5 . . ?
C98B C99B H99D 109.5 . . ?
C98B C99B H99E 109.5 . . ?
H99D C99B H99E 109.5 . . ?
C98B C99B H99F 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
O12 C100 C101 120.7(6) . . ?
O12 C100 C105 120.0(5) . . ?
C101 C100 C105 119.2(6) . . ?
C100 C101 C102 120.5(6) . . ?
C100 C101 S11 123.6(5) . . ?
C102 C101 S11 115.5(5) . . ?
C103 C102 C101 119.6(6) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 120.8(7) . . ?
C102 C103 Br12 119.3(5) . . ?
C104 C103 Br12 119.8(5) . . ?
C103 C104 C105 119.9(6) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C104 C105 C100 120.0(6) . . ?
C104 C105 S12 116.0(5) . . ?
C100 C105 S12 123.4(5) . . ?
C100 O12 C109 110.2(9) . . ?
C100 O12 C106 122.7(7) . . ?
C107 C106 O12 112.8(13) . . ?
C107 C106 H106 109.0 . . ?
O12 C106 H106 109.0 . . ?
C107 C106 H107 109.0 . . ?
O12 C106 H107 109.0 . . ?
H106 C106 H107 107.8 . . ?
C106 C107 C108 118.0(12) . . ?
C106 C107 H108 107.8 . . ?
C108 C107 H108 107.8 . . ?
C106 C107 H109 107.8 . . ?
C108 C107 H109 107.8 . . ?
H108 C107 H109 107.1 . . ?
C107 C108 H110 109.5 . . ?
C107 C108 H111 109.5 . . ?
H110 C108 H111 109.5 . . ?
C107 C108 H112 109.5 . . ?
H110 C108 H112 109.5 . . ?
H111 C108 H112 109.5 . . ?
O12 C109 C110 108.1(17) . . ?
O12 C109 H113 110.1 . . ?
C110 C109 H113 110.1 . . ?
O12 C109 H114 110.1 . . ?
C110 C109 H114 110.1 . . ?
H113 C109 H114 108.4 . . ?
C111 C110 C109 120.2(15) . . ?
C111 C110 H115 107.3 . . ?
C109 C110 H115 107.3 . . ?
C111 C110 H116 107.3 . . ?
C109 C110 H116 107.3 . . ?
H115 C110 H116 106.9 . . ?
C110 C111 H117 109.5 . . ?
C110 C111 H118 109.5 . . ?
H117 C111 H118 109.5 . . ?
C110 C111 H119 109.5 . . ?
H117 C111 H119 109.5 . . ?
H118 C111 H119 109.5 . . ?
C5S C1S C4S 112.8(3) . . ?
C5S C1S C2S 112.3(3) . . ?
C4S C1S C2S 112.2(3) . . ?
C5S C1S C3S 94.3(9) . . ?
C4S C1S C3S 112.1(3) . . ?
C2S C1S C3S 112.0(3) . . ?
C1S C2S H120 109.5 . . ?
C1S C2S H121 109.5 . . ?
H120 C2S H121 109.5 . . ?
C1S C2S H122 109.5 . . ?
H120 C2S H122 109.5 . . ?
H121 C2S H122 109.5 . . ?
C1S C3S H123 109.5 . . ?
C1S C3S H124 109.5 . . ?
H123 C3S H124 109.5 . . ?
C1S C3S H125 109.5 . . ?
H123 C3S H125 109.5 . . ?
H124 C3S H125 109.5 . . ?
C1S C4S H126 109.5 . . ?
C1S C4S H127 109.5 . . ?
H126 C4S H127 109.5 . . ?
C1S C4S H128 109.5 . . ?
H126 C4S H128 109.5 . . ?
H127 C4S H128 109.5 . . ?
C1S C5S C6S 112.9(3) . . ?
C1S C5S H150 109.0 . . ?
C6S C5S H150 109.0 . . ?
C1S C5S H151 109.0 . . ?
C6S C5S H151 109.0 . . ?
H150 C5S H151 107.8 . . ?
C5S C6S C8S 112.6(3) . . ?
C5S C6S C7S 112.3(3) . . ?
C8S C6S C7S 112.3(3) . . ?
C5S C6S H154 106.3 . . ?
C8S C6S H154 106.3 . . ?
C7S C6S H154 106.3 . . ?
C6S C7S H129 109.5 . . ?
C6S C7S H130 109.5 . . ?
H129 C7S H130 109.5 . . ?
C6S C7S H131 109.5 . . ?
H129 C7S H131 109.5 . . ?
H130 C7S H131 109.5 . . ?
C6S C8S H132 109.5 . . ?
C6S C8S H133 109.5 . . ?
H132 C8S H133 109.5 . . ?
C6S C8S H134 109.5 . . ?
H132 C8S H134 109.5 . . ?
H133 C8S H134 109.5 . . ?
C5W C1W C3W 94.4(10) . . ?
C5W C1W C4W 112.5(3) . . ?
C3W C1W C4W 112.2(3) . . ?
C5W C1W C2W 112.4(3) . . ?
C3W C1W C2W 112.1(3) . . ?
C4W C1W C2W 112.1(3) . . ?
C1W C2W H135 109.5 . . ?
C1W C2W H136 109.5 . . ?
H135 C2W H136 109.5 . . ?
C1W C2W H137 109.5 . . ?
H135 C2W H137 109.5 . . ?
H136 C2W H137 109.5 . . ?
C1W C3W H138 109.5 . . ?
C1W C3W H139 109.5 . . ?
H138 C3W H139 109.5 . . ?
C1W C3W H140 109.5 . . ?
H138 C3W H140 109.5 . . ?
H139 C3W H140 109.5 . . ?
C1W C4W H141 109.5 . . ?
C1W C4W H142 109.5 . . ?
H141 C4W H142 109.5 . . ?
C1W C4W H143 109.5 . . ?
H141 C4W H143 109.5 . . ?
H142 C4W H143 109.5 . . ?
C1W C5W C6W 112.8(3) . . ?
C1W C5W H152 109.0 . . ?
C6W C5W H152 109.0 . . ?
C1W C5W H153 109.0 . . ?
C6W C5W H153 109.0 . . ?
H152 C5W H153 107.8 . . ?
C5W C6W C8W 112.3(3) . . ?
C5W C6W C7W 112.3(3) . . ?
C8W C6W C7W 112.2(3) . . ?
C5W C6W H174 106.5 . . ?
C8W C6W H174 106.5 . . ?
C7W C6W H174 106.5 . . ?
C6W C7W H144 109.5 . . ?
C6W C7W H145 109.5 . . ?
H144 C7W H145 109.5 . . ?
C6W C7W H146 109.5 . . ?
H144 C7W H146 109.5 . . ?
H145 C7W H146 109.5 . . ?
C6W C8W H175 109.5 . . ?
C6W C8W H176 109.5 . . ?
H175 C8W H176 109.5 . . ?
C6W C8W H177 109.5 . . ?
H175 C8W H177 109.5 . . ?
H176 C8W H177 109.5 . . ?
C5T C1T C4T 113.6(3) . . ?
C5T C1T C2T 113.3(3) . . ?
C4T C1T C2T 113.2(3) . . ?
C5T C1T C3T 89.4(10) . . ?
C4T C1T C3T 112.7(3) . . ?
C2T C1T C3T 112.6(3) . . ?
C1T C2T H156 109.5 . . ?
C1T C2T H157 109.5 . . ?
H156 C2T H157 109.5 . . ?
C1T C2T H158 109.5 . . ?
H156 C2T H158 109.5 . . ?
H157 C2T H158 109.5 . . ?
C1T C3T H168 109.5 . . ?
C1T C3T H169 109.5 . . ?
H168 C3T H169 109.5 . . ?
C1T C3T H170 109.5 . . ?
H168 C3T H170 109.5 . . ?
H169 C3T H170 109.5 . . ?
C1T C4T H159 109.5 . . ?
C1T C4T H160 109.5 . . ?
H159 C4T H160 109.5 . . ?
C1T C4T H161 109.5 . . ?
H159 C4T H161 109.5 . . ?
H160 C4T H161 109.5 . . ?
C1T C5T C6T 113.5(3) . . ?
C1T C5T H171 108.9 . . ?
C6T C5T H171 108.9 . . ?
C1T C5T H172 108.9 . . ?
C6T C5T H172 108.9 . . ?
H171 C5T H172 107.7 . . ?
C5T C6T C8T 112.7(3) . . ?
C5T C6T C7T 112.4(3) . . ?
C8T C6T C7T 112.1(3) . . ?
C5T C6T H173 106.4 . . ?
C8T C6T H173 106.4 . . ?
C7T C6T H173 106.4 . . ?
C6T C7T H162 109.5 . . ?
C6T C7T H163 109.5 . . ?
H162 C7T H163 109.5 . . ?
C6T C7T H164 109.5 . . ?
H162 C7T H164 109.5 . . ?
H163 C7T H164 109.5 . . ?
C6T C8T H165 109.5 . . ?
C6T C8T H166 109.5 . . ?
H165 C8T H166 109.5 . . ?
C6T C8T H167 109.5 . . ?
H165 C8T H167 109.5 . . ?
H166 C8T H167 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C15 1.763(6) . ?
S1 C2 1.770(6) . ?
S2 C11 1.764(6) . ?
S2 C24 1.766(6) . ?
S3 C29 1.761(6) . ?
S3 C20 1.768(7) . ?
S4 C33 1.768(6) . ?
S4 C6 1.774(6) . ?
Br1 C4 1.898(6) . ?
Br2 C13 1.901(6) . ?
Br3 C22 1.887(7) . ?
Br4 C31 1.889(7) . ?
C1 O1 1.368(7) . ?
C1 C2 1.389(8) . ?
C1 C6 1.396(8) . ?
C2 C3 1.389(8) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(8) . ?
C5 C6 1.389(8) . ?
C5 H5 0.9500 . ?
O1 C7 1.433(8) . ?
C7 C8 1.505(10) . ?
C7 H7 0.9900 . ?
C7 H7A 0.9900 . ?
C8 C9 1.484(12) . ?
C8 H8 0.9900 . ?
C8 H8A 0.9900 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 O2 1.372(7) . ?
C10 C15 1.389(8) . ?
C10 C11 1.408(8) . ?
C11 C12 1.382(8) . ?
C12 C13 1.361(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(8) . ?
C14 C15 1.393(8) . ?
C14 H14 0.9500 . ?
O2 C16 1.446(9) . ?
C16 C17B 1.464(15) . ?
C16 C17A 1.515(12) . ?
C16 H16 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C17A C18A 1.465(13) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C17B C18B 1.457(17) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 O3 1.366(7) . ?
C19 C20 1.397(8) . ?
C19 C24 1.397(8) . ?
C20 C21 1.382(9) . ?
C21 C22 1.380(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(9) . ?
C23 C24 1.406(9) . ?
C23 H23 0.9500 . ?
O3 C25A 1.44(2) . ?
O3 C25B 1.443(16) . ?
C25A C26A 1.480(15) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.487(15) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C25B C26B 1.491(14) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.485(13) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 O4 1.370(7) . ?
C28 C29 1.392(8) . ?
C28 C33 1.396(8) . ?
C29 C30 1.399(9) . ?
C30 C31 1.365(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(8) . ?
C32 C33 1.388(9) . ?
C32 H32 0.9500 . ?
O4 C34A 1.42(6) . ?
O4 C34B 1.442(18) . ?
C34A C35A 1.475(19) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.467(19) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C34B C35B 1.465(15) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.475(13) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
S5 C51 1.764(6) . ?
S5 C42 1.764(6) . ?
S6 C56 1.764(6) . ?
S6 C47 1.767(7) . ?
S7 C60 1.762(6) . ?
S7 C65 1.770(6) . ?
S8 C38 1.762(6) . ?
S8 C69 1.764(6) . ?
Br5 C40 1.891(6) . ?
Br6 C49 1.894(6) . ?
Br7 C58 1.891(6) . ?
Br8 C67 1.892(7) . ?
C37 O5 1.371(7) . ?
C37 C38 1.393(8) . ?
C37 C42 1.393(8) . ?
C38 C39 1.391(9) . ?
C39 C40 1.379(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(9) . ?
C41 C42 1.387(9) . ?
C41 H41 0.9500 . ?
O5 C43 1.432(8) . ?
C43 C44 1.517(10) . ?
C43 H43 0.9900 . ?
C43 H43A 0.9900 . ?
C44 C45 1.477(12) . ?
C44 H44 0.9900 . ?
C44 H44A 0.9900 . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 O6 1.374(7) . ?
C46 C47 1.389(8) . ?
C46 C51 1.398(9) . ?
C47 C48 1.391(9) . ?
C48 C49 1.389(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(9) . ?
C50 C51 1.385(9) . ?
C50 H50 0.9500 . ?
O6 C52B 1.39(3) . ?
O6 C52A 1.459(13) . ?
C52A C53A 1.505(12) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.496(12) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C52B C53B 1.478(16) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.490(17) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55 O7 1.366(7) . ?
C55 C56 1.389(8) . ?
C55 C60 1.400(9) . ?
C56 C57 1.389(9) . ?
C57 C58 1.382(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.370(8) . ?
C59 C60 1.391(9) . ?
C59 H59 0.9500 . ?
O7 C61 1.449(8) . ?
C61 C62 1.491(11) . ?
C61 H61 0.9900 . ?
C61 H61A 0.9900 . ?
C62 C63 1.433(11) . ?
C62 H62 0.9900 . ?
C62 H62A 0.9900 . ?
C63 H63 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 O8 1.375(7) . ?
C64 C69 1.391(8) . ?
C64 C65 1.400(8) . ?
C65 C66 1.370(9) . ?
C66 C67 1.384(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(9) . ?
C68 C69 1.390(9) . ?
C68 H68 0.9500 . ?
O8 C70 1.438(8) . ?
C70 C71 1.515(11) . ?
C70 H70 0.9900 . ?
C70 H70A 0.9900 . ?
C71 C72 1.512(13) . ?
C71 H71 0.9900 . ?
C71 H71A 0.9900 . ?
C72 H72 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
S9 C78 1.767(6) . ?
S9 C87 1.771(6) . ?
S10 C96 1.772(6) . ?
S10 C83 1.773(6) . ?
S11 C92 1.765(7) . ?
S11 C101 1.769(6) . ?
S12 C74 1.767(6) . ?
S12 C105 1.768(6) . ?
Br9 C76 1.890(6) . ?
Br10 C85 1.896(6) . ?
Br11 C94 1.896(7) . ?
Br12 C103 1.886(7) . ?
C73 O9 1.361(7) . ?
C73 C78 1.394(8) . ?
C73 C74 1.407(8) . ?
C74 C75 1.398(9) . ?
C75 C76 1.364(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.382(9) . ?
C77 C78 1.391(9) . ?
C77 H77 0.9500 . ?
O9 C79 1.448(8) . ?
C79 C80 1.501(10) . ?
C79 H79 0.9900 . ?
C79 H79A 0.9900 . ?
C80 C81 1.514(12) . ?
C80 H80 0.9900 . ?
C80 H80A 0.9900 . ?
C81 H81 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C82 O10 1.372(7) . ?
C82 C83 1.385(8) . ?
C82 C87 1.401(8) . ?
C83 C84 1.384(8) . ?
C84 C85 1.382(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.373(8) . ?
C86 C87 1.392(9) . ?
C86 H86 0.9500 . ?
O10 C88 1.433(9) . ?
C88 C89A 1.478(17) . ?
C88 C89B 1.520(11) . ?
C88 H88 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H88C 0.9900 . ?
C89A C90A 1.484(17) . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C90A H90A 0.9800 . ?
C90A H90B 0.9800 . ?
C90A H90C 0.9800 . ?
C89B C90B 1.490(13) . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C91 O11 1.366(7) . ?
C91 C92 1.393(8) . ?
C91 C96 1.402(9) . ?
C92 C93 1.383(9) . ?
C93 C94 1.360(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.380(9) . ?
C95 C96 1.389(9) . ?
C95 H95 0.9500 . ?
O11 C97B 1.462(8) . ?
O11 C97A 1.464(18) . ?
C97A C98A 1.524(17) . ?
C97A H97A 0.9900 . ?
C97A H97B 0.9900 . ?
C98A C99A 1.519(18) . ?
C98A H98A 0.9900 . ?
C98A H98B 0.9900 . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
C97B C98B 1.489(11) . ?
C97B H97C 0.9900 . ?
C97B H97D 0.9900 . ?
C98B C99B 1.523(10) . ?
C98B H98C 0.9900 . ?
C98B H98D 0.9900 . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C100 O12 1.358(7) . ?
C100 C101 1.385(8) . ?
C100 C105 1.401(9) . ?
C101 C102 1.394(9) . ?
C102 C103 1.374(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.382(9) . ?
C104 C105 1.386(9) . ?
C104 H104 0.9500 . ?
O12 C109 1.38(2) . ?
O12 C106 1.511(19) . ?
C106 C107 1.488(14) . ?
C106 H106 0.9900 . ?
C106 H107 0.9900 . ?
C107 C108 1.496(13) . ?
C107 H108 0.9900 . ?
C107 H109 0.9900 . ?
C108 H110 0.9800 . ?
C108 H111 0.9800 . ?
C108 H112 0.9800 . ?
C109 C110 1.481(15) . ?
C109 H113 0.9900 . ?
C109 H114 0.9900 . ?
C110 C111 1.475(15) . ?
C110 H115 0.9900 . ?
C110 H116 0.9900 . ?
C111 H117 0.9800 . ?
C111 H118 0.9800 . ?
C111 H119 0.9800 . ?
C1S C5S 1.527(3) . ?
C1S C4S 1.529(3) . ?
C1S C2S 1.531(3) . ?
C1S C3S 1.532(3) . ?
C2S H120 0.9800 . ?
C2S H121 0.9800 . ?
C2S H122 0.9800 . ?
C3S H123 0.9800 . ?
C3S H124 0.9800 . ?
C3S H125 0.9800 . ?
C4S H126 0.9800 . ?
C4S H127 0.9800 . ?
C4S H128 0.9800 . ?
C5S C6S 1.527(3) . ?
C5S H150 0.9900 . ?
C5S H151 0.9900 . ?
C6S C8S 1.529(3) . ?
C6S C7S 1.529(3) . ?
C6S H154 1.0000 . ?
C7S H129 0.9800 . ?
C7S H130 0.9800 . ?
C7S H131 0.9800 . ?
C8S H132 0.9800 . ?
C8S H133 0.9800 . ?
C8S H134 0.9800 . ?
C1W C5W 1.526(3) . ?
C1W C3W 1.530(3) . ?
C1W C4W 1.530(3) . ?
C1W C2W 1.531(3) . ?
C2W H135 0.9800 . ?
C2W H136 0.9800 . ?
C2W H137 0.9800 . ?
C3W H138 0.9800 . ?
C3W H139 0.9800 . ?
C3W H140 0.9800 . ?
C4W H141 0.9800 . ?
C4W H142 0.9800 . ?
C4W H143 0.9800 . ?
C5W C6W 1.528(3) . ?
C5W H152 0.9900 . ?
C5W H153 0.9900 . ?
C6W C8W 1.529(3) . ?
C6W C7W 1.530(3) . ?
C6W H174 1.0000 . ?
C7W H144 0.9800 . ?
C7W H145 0.9800 . ?
C7W H146 0.9800 . ?
C8W H175 0.9800 . ?
C8W H176 0.9800 . ?
C8W H177 0.9800 . ?
C1T C5T 1.520(3) . ?
C1T C4T 1.522(3) . ?
C1T C2T 1.524(3) . ?
C1T C3T 1.529(3) . ?
C2T H156 0.9800 . ?
C2T H157 0.9800 . ?
C2T H158 0.9800 . ?
C3T H168 0.9800 . ?
C3T H169 0.9800 . ?
C3T H170 0.9800 . ?
C4T H159 0.9800 . ?
C4T H160 0.9800 . ?
C4T H161 0.9800 . ?
C5T C6T 1.525(3) . ?
C5T H171 0.9900 . ?
C5T H172 0.9900 . ?
C6T C8T 1.529(3) . ?
C6T C7T 1.531(3) . ?
C6T H173 1.0000 . ?
C7T H162 0.9800 . ?
C7T H163 0.9800 . ?
C7T H164 0.9800 . ?
C8T H165 0.9800 . ?
C8T H166 0.9800 . ?
C8T H167 0.9800 . ?
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
O1 C1 C2 C3 -178.4(5) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
O1 C1 C2 S1 8.1(7) . . . . ?
C6 C1 C2 S1 -174.0(4) . . . . ?
C15 S1 C2 C3 128.6(5) . . . . ?
C15 S1 C2 C1 -57.8(5) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
S1 C2 C3 C4 173.8(4) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C2 C3 C4 Br1 178.0(4) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
Br1 C4 C5 C6 -177.8(4) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C4 C5 C6 S4 -175.3(4) . . . . ?
O1 C1 C6 C5 178.6(5) . . . . ?
C2 C1 C6 C5 0.7(8) . . . . ?
O1 C1 C6 S4 -6.8(7) . . . . ?
C2 C1 C6 S4 175.3(4) . . . . ?
C33 S4 C6 C5 -131.3(5) . . . . ?
C33 S4 C6 C1 53.9(5) . . . . ?
C2 C1 O1 C7 -92.7(7) . . . . ?
C6 C1 O1 C7 89.4(7) . . . . ?
C1 O1 C7 C8 178.0(6) . . . . ?
O1 C7 C8 C9 179.4(7) . . . . ?
O2 C10 C11 C12 179.3(5) . . . . ?
C15 C10 C11 C12 1.6(8) . . . . ?
O2 C10 C11 S2 -6.8(7) . . . . ?
C15 C10 C11 S2 175.6(4) . . . . ?
C24 S2 C11 C12 -125.3(5) . . . . ?
C24 S2 C11 C10 60.7(5) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
S2 C11 C12 C13 -174.9(5) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C11 C12 C13 Br2 -178.1(4) . . . . ?
C12 C13 C14 C15 0.0(9) . . . . ?
Br2 C13 C14 C15 178.0(4) . . . . ?
O2 C10 C15 C14 -179.3(5) . . . . ?
C11 C10 C15 C14 -1.7(8) . . . . ?
O2 C10 C15 S1 7.8(7) . . . . ?
C11 C10 C15 S1 -174.6(4) . . . . ?
C13 C14 C15 C10 0.9(8) . . . . ?
C13 C14 C15 S1 174.2(4) . . . . ?
C2 S1 C15 C10 -56.7(5) . . . . ?
C2 S1 C15 C14 130.3(5) . . . . ?
C15 C10 O2 C16 -89.8(7) . . . . ?
C11 C10 O2 C16 92.6(7) . . . . ?
C10 O2 C16 C17B 170.4(14) . . . . ?
C10 O2 C16 C17A -177.7(8) . . . . ?
O2 C16 C17A C18A -172.4(11) . . . . ?
O2 C16 C17B C18B 56(3) . . . . ?
O3 C19 C20 C21 179.2(5) . . . . ?
C24 C19 C20 C21 -1.7(8) . . . . ?
O3 C19 C20 S3 5.5(8) . . . . ?
C24 C19 C20 S3 -175.5(4) . . . . ?
C29 S3 C20 C21 132.1(5) . . . . ?
C29 S3 C20 C19 -53.9(5) . . . . ?
C19 C20 C21 C22 1.5(9) . . . . ?
S3 C20 C21 C22 175.7(5) . . . . ?
C20 C21 C22 C23 0.2(9) . . . . ?
C20 C21 C22 Br3 177.0(4) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
Br3 C22 C23 C24 -178.5(4) . . . . ?
O3 C19 C24 C23 179.3(5) . . . . ?
C20 C19 C24 C23 0.2(8) . . . . ?
O3 C19 C24 S2 -8.9(7) . . . . ?
C20 C19 C24 S2 172.0(4) . . . . ?
C22 C23 C24 C19 1.4(8) . . . . ?
C22 C23 C24 S2 -171.1(4) . . . . ?
C11 S2 C24 C19 52.1(5) . . . . ?
C11 S2 C24 C23 -135.8(4) . . . . ?
C20 C19 O3 C25A -97.2(12) . . . . ?
C24 C19 O3 C25A 83.7(12) . . . . ?
C20 C19 O3 C25B -80.2(11) . . . . ?
C24 C19 O3 C25B 100.7(11) . . . . ?
C19 O3 C25A C26A 149.1(14) . . . . ?
O3 C25A C26A C27A 56(3) . . . . ?
C19 O3 C25B C26B -167.4(11) . . . . ?
O3 C25B C26B C27B -42(2) . . . . ?
O4 C28 C29 C30 -179.2(5) . . . . ?
C33 C28 C29 C30 -1.7(8) . . . . ?
O4 C28 C29 S3 9.2(8) . . . . ?
C33 C28 C29 S3 -173.3(4) . . . . ?
C20 S3 C29 C28 -53.2(6) . . . . ?
C20 S3 C29 C30 135.0(5) . . . . ?
C28 C29 C30 C31 1.9(9) . . . . ?
S3 C29 C30 C31 174.2(5) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C29 C30 C31 Br4 176.8(4) . . . . ?
C30 C31 C32 C33 -1.3(9) . . . . ?
Br4 C31 C32 C33 -178.6(4) . . . . ?
C31 C32 C33 C28 1.5(8) . . . . ?
C31 C32 C33 S4 -171.0(4) . . . . ?
O4 C28 C33 C32 177.6(5) . . . . ?
C29 C28 C33 C32 0.1(8) . . . . ?
O4 C28 C33 S4 -10.5(7) . . . . ?
C29 C28 C33 S4 172.0(4) . . . . ?
C6 S4 C33 C32 -130.7(5) . . . . ?
C6 S4 C33 C28 57.0(5) . . . . ?
C29 C28 O4 C34A -96(3) . . . . ?
C33 C28 O4 C34A 86(3) . . . . ?
C29 C28 O4 C34B -85.2(11) . . . . ?
C33 C28 O4 C34B 97.3(11) . . . . ?
C28 O4 C34A C35A 157(3) . . . . ?
O4 C34A C35A C36A 56(6) . . . . ?
C28 O4 C34B C35B -163.3(11) . . . . ?
O4 C34B C35B C36B -46(2) . . . . ?
O5 C37 C38 C39 178.3(5) . . . . ?
C42 C37 C38 C39 -0.1(8) . . . . ?
O5 C37 C38 S8 -7.7(8) . . . . ?
C42 C37 C38 S8 173.9(4) . . . . ?
C69 S8 C38 C39 -130.2(5) . . . . ?
C69 S8 C38 C37 55.6(5) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
S8 C38 C39 C40 -174.0(4) . . . . ?
C38 C39 C40 C41 -0.3(9) . . . . ?
C38 C39 C40 Br5 -178.5(4) . . . . ?
C39 C40 C41 C42 0.1(9) . . . . ?
Br5 C40 C41 C42 178.2(4) . . . . ?
C40 C41 C42 C37 0.2(9) . . . . ?
C40 C41 C42 S5 175.1(5) . . . . ?
O5 C37 C42 C41 -178.6(5) . . . . ?
C38 C37 C42 C41 -0.1(8) . . . . ?
O5 C37 C42 S5 6.8(8) . . . . ?
C38 C37 C42 S5 -174.8(4) . . . . ?
C51 S5 C42 C41 129.7(5) . . . . ?
C51 S5 C42 C37 -55.6(6) . . . . ?
C38 C37 O5 C43 90.0(7) . . . . ?
C42 C37 O5 C43 -91.5(7) . . . . ?
C37 O5 C43 C44 179.5(5) . . . . ?
O5 C43 C44 C45 175.7(7) . . . . ?
O6 C46 C47 C48 179.7(5) . . . . ?
C51 C46 C47 C48 1.6(8) . . . . ?
O6 C46 C47 S6 -7.2(8) . . . . ?
C51 C46 C47 S6 174.7(4) . . . . ?
C56 S6 C47 C46 51.7(6) . . . . ?
C56 S6 C47 C48 -134.9(5) . . . . ?
C46 C47 C48 C49 -1.7(9) . . . . ?
S6 C47 C48 C49 -175.3(5) . . . . ?
C47 C48 C49 C50 0.4(9) . . . . ?
C47 C48 C49 Br6 -177.8(4) . . . . ?
C48 C49 C50 C51 0.9(9) . . . . ?
Br6 C49 C50 C51 179.2(4) . . . . ?
C49 C50 C51 C46 -1.0(9) . . . . ?
C49 C50 C51 S5 170.4(5) . . . . ?
O6 C46 C51 C50 -178.4(5) . . . . ?
C47 C46 C51 C50 -0.3(8) . . . . ?
O6 C46 C51 S5 10.9(7) . . . . ?
C47 C46 C51 S5 -171.0(4) . . . . ?
C42 S5 C51 C50 134.7(5) . . . . ?
C42 S5 C51 C46 -54.4(5) . . . . ?
C47 C46 O6 C52B 102.6(15) . . . . ?
C51 C46 O6 C52B -79.3(15) . . . . ?
C47 C46 O6 C52A 80.7(9) . . . . ?
C51 C46 O6 C52A -101.2(8) . . . . ?
C46 O6 C52A C53A 163.8(9) . . . . ?
O6 C52A C53A C54A 40.6(17) . . . . ?
C46 O6 C52B C53B -151.2(18) . . . . ?
O6 C52B C53B C54B -54(4) . . . . ?
O7 C55 C56 C57 178.8(5) . . . . ?
C60 C55 C56 C57 1.6(8) . . . . ?
O7 C55 C56 S6 -8.3(8) . . . . ?
C60 C55 C56 S6 174.6(4) . . . . ?
C47 S6 C56 C57 -132.2(5) . . . . ?
C47 S6 C56 C55 54.5(6) . . . . ?
C55 C56 C57 C58 -2.3(9) . . . . ?
S6 C56 C57 C58 -175.9(5) . . . . ?
C56 C57 C58 C59 1.2(9) . . . . ?
C56 C57 C58 Br7 -176.1(4) . . . . ?
C57 C58 C59 C60 0.7(9) . . . . ?
Br7 C58 C59 C60 178.0(4) . . . . ?
C58 C59 C60 C55 -1.4(8) . . . . ?
C58 C59 C60 S7 170.7(4) . . . . ?
O7 C55 C60 C59 -177.0(5) . . . . ?
C56 C55 C60 C59 0.2(8) . . . . ?
O7 C55 C60 S7 11.5(7) . . . . ?
C56 C55 C60 S7 -171.3(4) . . . . ?
C65 S7 C60 C59 132.6(5) . . . . ?
C65 S7 C60 C55 -55.5(5) . . . . ?
C56 C55 O7 C61 80.2(7) . . . . ?
C60 C55 O7 C61 -102.6(7) . . . . ?
C55 O7 C61 C62 167.5(6) . . . . ?
O7 C61 C62 C63 48.0(11) . . . . ?
O8 C64 C65 C66 178.8(5) . . . . ?
C69 C64 C65 C66 -3.1(8) . . . . ?
O8 C64 C65 S7 5.7(8) . . . . ?
C69 C64 C65 S7 -176.2(4) . . . . ?
C60 S7 C65 C66 128.5(5) . . . . ?
C60 S7 C65 C64 -58.1(5) . . . . ?
C64 C65 C66 C67 3.5(9) . . . . ?
S7 C65 C66 C67 176.9(5) . . . . ?
C65 C66 C67 C68 -1.9(9) . . . . ?
C65 C66 C67 Br8 176.4(5) . . . . ?
C66 C67 C68 C69 -0.1(9) . . . . ?
Br8 C67 C68 C69 -178.3(4) . . . . ?
C67 C68 C69 C64 0.4(9) . . . . ?
C67 C68 C69 S8 -174.0(5) . . . . ?
O8 C64 C69 C68 179.2(5) . . . . ?
C65 C64 C69 C68 1.1(8) . . . . ?
O8 C64 C69 S8 -6.7(7) . . . . ?
C65 C64 C69 S8 175.2(4) . . . . ?
C38 S8 C69 C68 -127.6(5) . . . . ?
C38 S8 C69 C64 58.1(5) . . . . ?
C69 C64 O8 C70 92.2(6) . . . . ?
C65 C64 O8 C70 -89.7(7) . . . . ?
C64 O8 C70 C71 -177.2(6) . . . . ?
O8 C70 C71 C72 175.9(8) . . . . ?
O9 C73 C74 C75 178.5(5) . . . . ?
C78 C73 C74 C75 1.0(8) . . . . ?
O9 C73 C74 S12 -6.9(7) . . . . ?
C78 C73 C74 S12 175.6(4) . . . . ?
C105 S12 C74 C75 -128.4(5) . . . . ?
C105 S12 C74 C73 56.9(5) . . . . ?
C73 C74 C75 C76 -0.8(9) . . . . ?
S12 C74 C75 C76 -175.6(5) . . . . ?
C74 C75 C76 C77 0.3(9) . . . . ?
C74 C75 C76 Br9 -177.4(4) . . . . ?
C75 C76 C77 C78 0.0(9) . . . . ?
Br9 C76 C77 C78 177.7(4) . . . . ?
C76 C77 C78 C73 0.2(9) . . . . ?
C76 C77 C78 S9 174.6(4) . . . . ?
O9 C73 C78 C77 -178.2(5) . . . . ?
C74 C73 C78 C77 -0.7(8) . . . . ?
O9 C73 C78 S9 7.7(7) . . . . ?
C74 C73 C78 S9 -174.8(4) . . . . ?
C87 S9 C78 C77 126.4(5) . . . . ?
C87 S9 C78 C73 -59.3(5) . . . . ?
C78 C73 O9 C79 -91.9(7) . . . . ?
C74 C73 O9 C79 90.6(6) . . . . ?
C73 O9 C79 C80 177.5(6) . . . . ?
O9 C79 C80 C81 -178.7(7) . . . . ?
O10 C82 C83 C84 -178.9(5) . . . . ?
C87 C82 C83 C84 3.4(9) . . . . ?
O10 C82 C83 S10 -4.8(8) . . . . ?
C87 C82 C83 S10 177.4(4) . . . . ?
C96 S10 C83 C84 -127.3(5) . . . . ?
C96 S10 C83 C82 58.4(6) . . . . ?
C82 C83 C84 C85 -3.0(9) . . . . ?
S10 C83 C84 C85 -177.4(5) . . . . ?
C83 C84 C85 C86 1.1(9) . . . . ?
C83 C84 C85 Br10 -176.8(4) . . . . ?
C84 C85 C86 C87 0.4(9) . . . . ?
Br10 C85 C86 C87 178.3(4) . . . . ?
C85 C86 C87 C82 0.0(9) . . . . ?
C85 C86 C87 S9 173.3(5) . . . . ?
O10 C82 C87 C86 -179.6(5) . . . . ?
C83 C82 C87 C86 -1.8(9) . . . . ?
O10 C82 C87 S9 7.4(8) . . . . ?
C83 C82 C87 S9 -174.8(4) . . . . ?
C78 S9 C87 C86 130.4(5) . . . . ?
C78 S9 C87 C82 -56.4(6) . . . . ?
C83 C82 O10 C88 90.4(7) . . . . ?
C87 C82 O10 C88 -91.9(7) . . . . ?
C82 O10 C88 C89A 167.2(16) . . . . ?
C82 O10 C88 C89B -176.5(7) . . . . ?
O10 C88 C89A C90A 58(4) . . . . ?
O10 C88 C89B C90B -177.5(10) . . . . ?
O11 C91 C92 C93 -178.2(5) . . . . ?
C96 C91 C92 C93 -0.8(8) . . . . ?
O11 C91 C92 S11 7.1(8) . . . . ?
C96 C91 C92 S11 -175.4(4) . . . . ?
C101 S11 C92 C93 132.3(5) . . . . ?
C101 S11 C92 C91 -52.9(6) . . . . ?
C91 C92 C93 C94 1.1(9) . . . . ?
S11 C92 C93 C94 176.2(5) . . . . ?
C92 C93 C94 C95 -0.4(9) . . . . ?
C92 C93 C94 Br11 176.8(4) . . . . ?
C93 C94 C95 C96 -0.7(9) . . . . ?
Br11 C94 C95 C96 -177.9(4) . . . . ?
C94 C95 C96 C91 1.0(8) . . . . ?
C94 C95 C96 S10 -170.6(4) . . . . ?
O11 C91 C96 C95 177.2(5) . . . . ?
C92 C91 C96 C95 -0.3(8) . . . . ?
O11 C91 C96 S10 -11.8(7) . . . . ?
C92 C91 C96 S10 170.7(4) . . . . ?
C83 S10 C96 C95 -134.9(5) . . . . ?
C83 S10 C96 C91 53.8(6) . . . . ?
C92 C91 O11 C97B -76.2(8) . . . . ?
C96 C91 O11 C97B 106.4(7) . . . . ?
C92 C91 O11 C97A -98.7(19) . . . . ?
C96 C91 O11 C97A 83.9(19) . . . . ?
C91 O11 C97A C98A 151(2) . . . . ?
O11 C97A C98A C99A 41(4) . . . . ?
C91 O11 C97B C98B -163.9(7) . . . . ?
O11 C97B C98B C99B -51.2(12) . . . . ?
O12 C100 C101 C102 -178.3(5) . . . . ?
C105 C100 C101 C102 -1.4(8) . . . . ?
O12 C100 C101 S11 8.3(8) . . . . ?
C105 C100 C101 S11 -174.7(4) . . . . ?
C92 S11 C101 C100 -52.9(6) . . . . ?
C92 S11 C101 C102 133.5(5) . . . . ?
C100 C101 C102 C103 1.3(9) . . . . ?
S11 C101 C102 C103 175.1(5) . . . . ?
C101 C102 C103 C104 -0.5(9) . . . . ?
C101 C102 C103 Br12 177.4(4) . . . . ?
C102 C103 C104 C105 -0.1(9) . . . . ?
Br12 C103 C104 C105 -178.0(4) . . . . ?
C103 C104 C105 C100 0.0(9) . . . . ?
C103 C104 C105 S12 -171.8(5) . . . . ?
O12 C100 C105 C104 177.7(5) . . . . ?
C101 C100 C105 C104 0.7(8) . . . . ?
O12 C100 C105 S12 -11.1(7) . . . . ?
C101 C100 C105 S12 171.9(4) . . . . ?
C74 S12 C105 C104 -132.1(5) . . . . ?
C74 S12 C105 C100 56.4(6) . . . . ?
C101 C100 O12 C109 -97.0(14) . . . . ?
C105 C100 O12 C109 86.1(14) . . . . ?
C101 C100 O12 C106 -83.4(12) . . . . ?
C105 C100 O12 C106 99.6(12) . . . . ?
C100 O12 C106 C107 -164.0(12) . . . . ?
O12 C106 C107 C108 -36(2) . . . . ?
C100 O12 C109 C110 155.0(16) . . . . ?
O12 C109 C110 C111 48(3) . . . . ?
C4S C1S C5S C6S -49.0(11) . . . . ?
C2S C1S C5S C6S 78.9(11) . . . . ?
C3S C1S C5S C6S -165.1(11) . . . . ?
C1S C5S C6S C8S -93.0(14) . . . . ?
C1S C5S C6S C7S 139.0(14) . . . . ?
C3W C1W C5W C6W 118.3(16) . . . . ?
C4W C1W C5W C6W 2.1(17) . . . . ?
C2W C1W C5W C6W -125.6(16) . . . . ?
C1W C5W C6W C8W 105.4(18) . . . . ?
C1W C5W C6W C7W -127.0(17) . . . . ?
C4T C1T C5T C6T 38.1(18) . . . . ?
C2T C1T C5T C6T -92.9(17) . . . . ?
C3T C1T C5T C6T 152.7(17) . . . . ?
C1T C5T C6T C8T -45.1(16) . . . . ?
C1T C5T C6T C7T -172.9(16) . . . . ?
