#------------------------------------------------------------------------------
#$Date: 2017-10-19 04:56:53 +0300 (Thu, 19 Oct 2017) $
#$Revision: 202140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/77/1547730.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_1547730
loop_
_publ_author_name
'Shoji, Yoshiaki'
'Kajitani, Takashi'
'Ishiwari, Fumitaka'
'Ding, Qiang'
'Sato, Hiroyasu'
'Anetai, Hayato'
'Akutagawa, Tomoyuki'
'Sakurai, Hidehiro'
'Fukushima, Takanori'
_publ_section_title
;
 Hexathioalkyl sumanenes: An electron-donating buckybowl as a building
 block for supramolecular materials
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03860G
_journal_year                    2017
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C27 H24 S6'
_chemical_formula_sum            'C27 H24 S6'
_chemical_formula_weight         540.88
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-09-04 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   39.0759(5)
_cell_length_b                   39.0759(5)
_cell_length_c                   7.99482(13)
_cell_measurement_reflns_used    26373
_cell_measurement_temperature    93
_cell_measurement_theta_max      74.82
_cell_measurement_theta_min      3.81
_cell_volume                     10572.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 5.0rc6'
_computing_publication_material  'CrystalStructure 5.0rc6 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            58781
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         75.376
_diffrn_reflns_theta_min         3.919
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.491
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5076.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 and hexane'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details
;
 Flack x determined using 7389 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1812
_refine_ls_number_reflns         25042
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1782P)²+1.8672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2465
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                21402
_reflns_number_total             25042
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7sc03860g2.cif
_cod_data_source_block           xcalibur
_cod_database_code               1547730
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
S27 S 0.55512(13) 0.53454(13) 0.5365(5) 0.0701(9) Uani 1 1 d . . . .
S13 S 0.48503(13) 0.43316(12) 1.0508(5) 0.0689(9) Uani 1 1 d . . . .
S28 S 0.63636(15) 0.53925(14) 0.5378(6) 0.0753(10) Uani 1 1 d . . . .
S12 S 0.45455(14) 0.29628(14) 0.5438(6) 0.0724(10) Uani 1 1 d . . . .
S14 S 0.48646(13) 0.35587(13) 1.0456(5) 0.0692(9) Uani 1 1 d . . . .
S6 S 0.75993(14) 0.63774(16) 1.0438(6) 0.0753(11) Uani 1 1 d . . . .
S11 S 0.37705(16) 0.21784(14) 0.5562(5) 0.0736(10) Uani 1 1 d . . . .
S26 S 0.58782(13) 0.39770(12) 0.1456(6) 0.0773(10) Uani 1 1 d . . . .
S15 S 0.30978(13) 0.18481(12) 1.0509(5) 0.0694(9) Uani 1 1 d . . . .
S7 S 0.44369(13) 0.46429(11) 0.5363(5) 0.0672(9) Uani 1 1 d . . . .
S18 S 0.31851(16) 0.43959(15) 1.0391(6) 0.0777(11) Uani 1 1 d . . . .
S5 S 0.68028(16) 0.55964(16) 1.0386(6) 0.0793(11) Uani 1 1 d . . . .
S3 S 0.51294(11) 0.64333(12) 1.0452(5) 0.0649(8) Uani 1 1 d . . . .
S31 S 0.62157(15) 0.78093(13) 0.5563(6) 0.0726(10) Uani 1 1 d . . . .
S25 S 0.53643(12) 0.21283(12) 0.1456(7) 0.0774(11) Uani 1 1 d . . . .
S4 S 0.51410(12) 0.56599(13) 1.0508(5) 0.0671(9) Uani 1 1 d . . . .
S24 S 0.52334(12) 0.26297(14) 0.6448(7) 0.0822(11) Uani 1 1 d . . . .
S9 S 0.19978(13) 0.28609(14) 0.5577(6) 0.0739(10) Uani 1 1 d . . . .
S23 S 0.64952(14) 0.44904(14) 0.6418(8) 0.0865(13) Uani 1 1 d . . . .
S32 S 0.54419(14) 0.70250(14) 0.5447(5) 0.0713(9) Uani 1 1 d . . . .
S17 S 0.23952(15) 0.36202(16) 1.0444(6) 0.0753(11) Uani 1 1 d . . . .
S29 S 0.79926(15) 0.71348(16) 0.5574(6) 0.0782(10) Uani 1 1 d . . . .
S16 S 0.23223(14) 0.18641(15) 1.0521(7) 0.0806(11) Uani 1 1 d . . . .
S30 S 0.79815(17) 0.79110(16) 0.5533(7) 0.0881(13) Uani 1 1 d . . . .
S1 S 0.76624(14) 0.81231(15) 1.0515(6) 0.0792(11) Uani 1 1 d . . . .
S20 S 0.41176(11) 0.60175(12) 0.1454(6) 0.0757(10) Uani 1 1 d . . . .
S2 S 0.68898(13) 0.81383(12) 1.0507(5) 0.0694(9) Uani 1 1 d . . . .
S8 S 0.36337(14) 0.46038(12) 0.5375(6) 0.0711(10) Uani 1 1 d . . . .
S10 S 0.20136(17) 0.20827(15) 0.5550(7) 0.0893(13) Uani 1 1 d . . . .
S19 S 0.32284(12) 0.53633(11) 0.1450(7) 0.0780(11) Uani 1 1 d . . . .
S21 S 0.26064(14) 0.52337(11) 0.6458(7) 0.0800(11) Uani 1 1 d . . . .
S22 S 0.35079(13) 0.55125(13) 0.6430(7) 0.0805(11) Uani 1 1 d . . . .
C6 C 0.6525(4) 0.6369(4) 0.8220(19) 0.055(3) Uani 1 1 d . . . .
C92 C 0.6685(5) 0.6152(4) 0.3976(18) 0.058(3) Uani 1 1 d . . . .
C19 C 0.6469(5) 0.6016(5) 0.8976(19) 0.064(3) Uani 1 1 d . . . .
C85 C 0.6970(5) 0.6810(4) 0.3237(19) 0.060(3) Uani 1 1 d . . . .
C88 C 0.6219(5) 0.6759(5) 0.3258(17) 0.061(3) Uani 1 1 d . . . .
C3 C 0.6570(5) 0.7115(4) 0.8294(19) 0.060(3) Uani 1 1 d . . . .
C96 C 0.7564(6) 0.7506(6) 0.463(2) 0.080(5) Uani 1 1 d . . . .
C56 C 0.3817(5) 0.3608(5) 0.825(2) 0.066(3) Uani 1 1 d . . . .
C1 C 0.6891(4) 0.6718(4) 0.8212(19) 0.057(3) Uani 1 1 d . . . .
C84 C 0.6625(6) 0.6442(5) 0.324(2) 0.067(4) Uani 1 1 d . . . .
C28 C 0.3780(5) 0.3251(5) 0.3252(17) 0.061(3) Uani 1 1 d . . . .
C18 C 0.6013(5) 0.5764(5) 0.9350(19) 0.062(3) Uani 1 1 d . . . .
H18A H 0.588421 0.552973 0.861040 0.074 Uiso 1 1 calc R U . .
H18B H 0.596459 0.567508 1.052940 0.074 Uiso 1 1 calc R U . .
C5 C 0.6170(5) 0.6392(4) 0.819(2) 0.060(3) Uani 1 1 d . . . .
C14 C 0.5876(4) 0.6790(4) 0.906(2) 0.059(3) Uani 1 1 d . . . .
C78 C 0.4796(6) 0.3057(5) 1.016(2) 0.075(4) Uani 1 1 d . . . .
H78A H 0.474403 0.298256 0.897784 0.113 Uiso 1 1 calc R U . .
H78B H 0.457182 0.286636 1.083631 0.113 Uiso 1 1 calc R U . .
H78C H 0.503590 0.305587 1.051231 0.113 Uiso 1 1 calc R U . .
C73 C 0.2814(5) 0.3625(6) 0.953(2) 0.073(4) Uani 1 1 d . . . .
C4 C 0.6187(5) 0.6748(5) 0.831(2) 0.067(4) Uani 1 1 d . . . .
C70 C 0.2740(4) 0.2617(4) 0.9025(18) 0.059(3) Uani 1 1 d . . . .
C40 C 0.2864(5) 0.3645(5) 0.433(2) 0.070(4) Uani 1 1 d . . . .
H40A H 0.281809 0.369546 0.549527 0.084 Uiso 1 1 calc R U . .
H40B H 0.273025 0.373973 0.355974 0.084 Uiso 1 1 calc R U . .
C60 C 0.3099(5) 0.3283(4) 0.822(2) 0.062(3) Uani 1 1 d . . . .
C67 C 0.3465(5) 0.2601(4) 0.905(2) 0.062(3) Uani 1 1 d . . . .
C20 C 0.6802(6) 0.6009(6) 0.949(2) 0.076(4) Uani 1 1 d . . . .
C41 C 0.2719(5) 0.3200(5) 0.4039(19) 0.062(3) Uani 1 1 d . . . .
C38 C 0.3643(5) 0.4190(5) 0.4511(19) 0.065(4) Uani 1 1 d . . . .
C36 C 0.4061(5) 0.3895(5) 0.3969(18) 0.064(3) Uani 1 1 d . . . .
C89 C 0.5915(6) 0.6094(6) 0.400(2) 0.075(5) Uani 1 1 d . . . .
C11 C 0.6901(4) 0.7726(5) 0.960(2) 0.077(4) Uani 1 1 d . . . .
C98 C 0.7002(6) 0.7742(5) 0.446(2) 0.075(4) Uani 1 1 d . . . .
H98A H 0.702939 0.782106 0.565383 0.090 Uiso 1 1 calc R U . .
H98B H 0.710510 0.798100 0.375215 0.090 Uiso 1 1 calc R U . .
C87 C 0.6565(5) 0.7124(5) 0.3259(19) 0.064(3) Uani 1 1 d . . . .
C61 C 0.3470(4) 0.3636(4) 0.8227(17) 0.055(3) Uani 1 1 d . . . .
C91 C 0.6344(4) 0.5803(5) 0.451(2) 0.071(4) Uani 1 1 d . . . .
C115 C 0.3787(6) 0.6109(4) 0.250(3) 0.080(5) Uani 1 1 d . . . .
C105 C 0.6873(8) 0.5508(9) 0.503(3) 0.107(8) Uani 1 1 d . . . .
H10A H 0.693965 0.556872 0.384229 0.160 Uiso 1 1 calc R U . .
H10B H 0.689961 0.528029 0.534460 0.160 Uiso 1 1 calc R U . .
H10C H 0.705212 0.573701 0.570783 0.160 Uiso 1 1 calc R U . .
C143 C 0.6234(5) 0.3889(5) 0.255(2) 0.077(4) Uani 1 1 d . . . .
C66 C 0.3886(4) 0.2730(4) 0.944(2) 0.064(3) Uani 1 1 d . . . .
H66A H 0.398662 0.259316 0.871724 0.077 Uiso 1 1 calc R U . .
H66B H 0.392124 0.268382 1.062495 0.077 Uiso 1 1 calc R U . .
C72 C 0.2777(5) 0.3271(5) 0.8941(18) 0.065(4) Uani 1 1 d . . . .
C75 C 0.3544(5) 0.3979(5) 0.8926(19) 0.063(3) Uani 1 1 d . . . .
C16 C 0.5547(4) 0.6089(5) 0.955(2) 0.064(3) Uani 1 1 d . . . .
C50 C 0.3139(8) 0.4500(6) 0.505(3) 0.104(8) Uani 1 1 d . . . .
H50A H 0.305847 0.440893 0.389614 0.157 Uiso 1 1 calc R U . .
H50B H 0.312487 0.474100 0.523552 0.157 Uiso 1 1 calc R U . .
H50C H 0.296140 0.429463 0.582868 0.157 Uiso 1 1 calc R U . .
C7 C 0.7220(5) 0.6735(6) 0.895(2) 0.068(4) Uani 1 1 d . . . .
C34 C 0.4127(5) 0.3317(5) 0.4010(18) 0.063(3) Uani 1 1 d . . . .
C90 C 0.5980(5) 0.5794(4) 0.4418(18) 0.065(3) Uani 1 1 d . . . .
C65 C 0.4100(4) 0.3192(4) 0.902(2) 0.061(3) Uani 1 1 d . . . .
C33 C 0.3429(5) 0.2878(5) 0.326(2) 0.063(3) Uani 1 1 d . . . .
C31 C 0.3024(5) 0.3181(4) 0.3250(17) 0.057(3) Uani 1 1 d . . . .
C69 C 0.2739(4) 0.2288(4) 0.958(2) 0.062(3) Uani 1 1 d . . . .
C83 C 0.6239(5) 0.6402(4) 0.3195(18) 0.059(3) Uani 1 1 d . . . .
C9 C 0.7256(4) 0.7372(5) 0.9029(19) 0.060(3) Uani 1 1 d . . . .
C26 C 0.6302(6) 0.5193(6) 1.007(3) 0.086(5) Uani 1 1 d . . . .
H26A H 0.623626 0.517309 0.887471 0.130 Uiso 1 1 calc R U . .
H26B H 0.611820 0.524400 1.070605 0.130 Uiso 1 1 calc R U . .
H26C H 0.628219 0.494555 1.044631 0.130 Uiso 1 1 calc R U . .
C93 C 0.7139(4) 0.6361(4) 0.431(2) 0.067(4) Uani 1 1 d . . . .
H93A H 0.719319 0.631360 0.547145 0.080 Uiso 1 1 calc R U . .
H93B H 0.726852 0.626469 0.352719 0.080 Uiso 1 1 calc R U . .
C99 C 0.6586(5) 0.7451(4) 0.4039(19) 0.061(3) Uani 1 1 d . . . .
C12 C 0.6540(5) 0.7401(5) 0.905(2) 0.066(4) Uani 1 1 d . . . .
C68 C 0.3106(5) 0.2273(5) 0.959(2) 0.069(4) Uani 1 1 d . . . .
C2 C 0.6904(5) 0.7084(5) 0.825(2) 0.067(4) Uani 1 1 d . . . .
C102 C 0.5871(4) 0.6685(4) 0.4044(18) 0.056(3) Uani 1 1 d . . . .
C58 C 0.3429(5) 0.2899(5) 0.831(2) 0.063(3) Uani 1 1 d . . . .
C95 C 0.7598(5) 0.7146(5) 0.466(2) 0.065(3) Uani 1 1 d . . . .
C74 C 0.3178(5) 0.3970(5) 0.953(2) 0.066(4) Uani 1 1 d . . . .
C71 C 0.2493(5) 0.2825(5) 0.935(3) 0.076(4) Uani 1 1 d . . . .
H71A H 0.240400 0.279056 1.052378 0.091 Uiso 1 1 calc R U . .
H71B H 0.225787 0.271311 0.860815 0.091 Uiso 1 1 calc R U . .
C30 C 0.3375(5) 0.3557(5) 0.3207(19) 0.061(3) Uani 1 1 d . . . .
C142 C 0.6111(5) 0.3518(4) 0.309(3) 0.083(5) Uani 1 1 d . . . .
C24 C 0.5193(5) 0.6913(6) 1.017(3) 0.079(5) Uani 1 1 d . . . .
H24A H 0.532577 0.702256 0.910379 0.118 Uiso 1 1 calc R U . .
H24B H 0.535329 0.708530 1.108772 0.118 Uiso 1 1 calc R U . .
H24C H 0.493366 0.689590 1.017016 0.118 Uiso 1 1 calc R U . .
C55 C 0.4961(8) 0.3445(7) 0.511(3) 0.092(6) Uani 1 1 d . . . .
H55A H 0.495843 0.352853 0.396046 0.138 Uiso 1 1 calc R U . .
H55B H 0.520542 0.343800 0.530940 0.138 Uiso 1 1 calc R U . .
H55C H 0.494773 0.363131 0.589061 0.138 Uiso 1 1 calc R U . .
C122 C 0.3357(5) 0.5815(5) 0.758(3) 0.082(5) Uani 1 1 d . . . .
C15 C 0.5563(4) 0.6465(4) 0.9573(18) 0.059(3) Uani 1 1 d . . . .
C10 C 0.7259(5) 0.7711(6) 0.956(2) 0.076(4) Uani 1 1 d . . . .
C44 C 0.2786(5) 0.2514(4) 0.406(2) 0.064(3) Uani 1 1 d . . . .
C64 C 0.4431(4) 0.3529(4) 0.9594(19) 0.061(3) Uani 1 1 d . . . .
C59 C 0.3086(5) 0.2915(5) 0.8273(19) 0.059(3) Uani 1 1 d . . . .
C103 C 0.5618(4) 0.6224(4) 0.4343(19) 0.061(3) Uani 1 1 d . . . .
H10D H 0.551794 0.616262 0.550534 0.073 Uiso 1 1 calc R U . .
H10E H 0.539201 0.609844 0.355760 0.073 Uiso 1 1 calc R U . .
C130 C 0.6357(6) 0.3805(5) 0.815(3) 0.081(5) Uani 1 1 d . . . .
C135 C 0.6006(6) 0.4348(7) 0.723(3) 0.087(5) Uani 1 1 d . . . .
H13C H 0.581404 0.408394 0.682413 0.130 Uiso 1 1 calc R U . .
H13D H 0.592808 0.453837 0.685728 0.130 Uiso 1 1 calc R U . .
H13E H 0.601164 0.434553 0.845942 0.130 Uiso 1 1 calc R U . .
C132 C 0.5934(5) 0.3521(5) 0.779(3) 0.074(4) Uani 1 1 d . . . .
H13F H 0.586684 0.353462 0.661057 0.089 Uiso 1 1 calc R U . .
H13G H 0.575712 0.356450 0.853390 0.089 Uiso 1 1 calc R U . .
C86 C 0.6939(6) 0.7155(6) 0.325(2) 0.073(4) Uani 1 1 d . . . .
C45 C 0.2994(7) 0.2258(6) 0.450(2) 0.083(5) Uani 1 1 d . . . .
H45A H 0.296023 0.218166 0.569857 0.099 Uiso 1 1 calc R U . .
H45B H 0.288956 0.201725 0.380238 0.099 Uiso 1 1 calc R U . .
C29 C 0.3743(4) 0.3594(4) 0.3226(19) 0.058(3) Uani 1 1 d . . . .
C57 C 0.3810(4) 0.3246(4) 0.8292(19) 0.057(3) Uani 1 1 d . . . .
C76 C 0.3987(4) 0.4236(4) 0.9356(19) 0.060(3) Uani 1 1 d . . . .
H76A H 0.412020 0.447448 0.864176 0.072 Uiso 1 1 calc R U . .
H76B H 0.402923 0.431448 1.054866 0.072 Uiso 1 1 calc R U . .
C63 C 0.4441(4) 0.3903(5) 0.9529(18) 0.059(3) Uani 1 1 d . . . .
C97 C 0.7219(5) 0.7506(5) 0.409(2) 0.071(4) Uani 1 1 d . . . .
C37 C 0.4027(5) 0.4215(5) 0.449(2) 0.065(3) Uani 1 1 d . . . .
C48 C 0.4117(5) 0.2965(5) 0.454(2) 0.068(4) Uani 1 1 d . . . .
C82 C 0.3659(7) 0.4786(5) 1.000(3) 0.100(7) Uani 1 1 d . . . .
H82A H 0.368396 0.503087 1.044711 0.149 Uiso 1 1 calc R U . .
H82B H 0.385283 0.473329 1.054577 0.149 Uiso 1 1 calc R U . .
H82C H 0.370704 0.481265 0.879297 0.149 Uiso 1 1 calc R U . .
C32 C 0.3056(5) 0.2850(4) 0.3275(19) 0.065(4) Uani 1 1 d . . . .
C62 C 0.4118(4) 0.3947(4) 0.8959(18) 0.053(3) Uani 1 1 d . . . .
C108 C 0.6073(6) 0.8017(5) 0.382(2) 0.078(4) Uani 1 1 d . . . .
H10F H 0.626404 0.808797 0.291077 0.117 Uiso 1 1 calc R U . .
H10G H 0.606957 0.825377 0.420555 0.117 Uiso 1 1 calc R U . .
H10H H 0.580943 0.782105 0.342692 0.117 Uiso 1 1 calc R U . .
C100 C 0.6210(5) 0.7385(5) 0.456(2) 0.066(3) Uani 1 1 d . . . .
C22 C 0.8096(7) 0.8050(9) 1.013(5) 0.133(12) Uani 1 1 d . . . .
H22A H 0.827438 0.824623 0.931765 0.199 Uiso 1 1 calc R U . .
H22B H 0.800235 0.778398 0.968961 0.199 Uiso 1 1 calc R U . .
H22C H 0.823761 0.808282 1.118317 0.199 Uiso 1 1 calc R U . .
C47 C 0.3785(5) 0.2606(5) 0.456(2) 0.070(4) Uani 1 1 d . . . .
C145 C 0.5782(5) 0.4267(5) 0.294(2) 0.080(4) Uani 1 1 d . . . .
H14A H 0.559016 0.433139 0.246381 0.120 Uiso 1 1 calc R U . .
H14B H 0.567546 0.411505 0.397187 0.120 Uiso 1 1 calc R U . .
H14C H 0.602883 0.451141 0.318647 0.120 Uiso 1 1 calc R U . .
C140 C 0.5898(5) 0.2823(4) 0.311(3) 0.072(4) Uani 1 1 d . . . .
C35 C 0.4380(5) 0.3770(5) 0.4328(19) 0.064(3) Uani 1 1 d . . . .
H35A H 0.460610 0.389878 0.354663 0.077 Uiso 1 1 calc R U . .
H35B H 0.447761 0.382953 0.549460 0.077 Uiso 1 1 calc R U . .
C21 C 0.7183(5) 0.6377(5) 0.949(2) 0.069(4) Uani 1 1 d . . . .
C23 C 0.7128(6) 0.8519(5) 0.882(3) 0.084(5) Uani 1 1 d . . . .
H23A H 0.693903 0.846107 0.791174 0.126 Uiso 1 1 calc R U . .
H23B H 0.736048 0.851459 0.839568 0.126 Uiso 1 1 calc R U . .
H23C H 0.720859 0.878125 0.928429 0.126 Uiso 1 1 calc R U . .
C52 C 0.1691(8) 0.2799(8) 0.373(3) 0.103(7) Uani 1 1 d . . . .
H52A H 0.144933 0.279675 0.408368 0.155 Uiso 1 1 calc R U . .
H52B H 0.183849 0.301792 0.295386 0.155 Uiso 1 1 calc R U . .
H52C H 0.162032 0.254839 0.317800 0.155 Uiso 1 1 calc R U . .
C42 C 0.2411(4) 0.2856(5) 0.464(2) 0.067(4) Uani 1 1 d . . . .
C94 C 0.7285(5) 0.6801(5) 0.402(2) 0.064(3) Uani 1 1 d . . . .
C101 C 0.5852(5) 0.7013(5) 0.453(2) 0.063(3) Uani 1 1 d . . . .
C114 C 0.3355(4) 0.5807(4) 0.258(3) 0.081(5) Uani 1 1 d . . . .
C8 C 0.7514(4) 0.7161(5) 0.939(2) 0.068(4) Uani 1 1 d . . . .
H8A H 0.775020 0.726892 0.865665 0.082 Uiso 1 1 calc R U . .
H8B H 0.759729 0.718929 1.057051 0.082 Uiso 1 1 calc R U . .
C43 C 0.2441(6) 0.2495(5) 0.458(2) 0.073(4) Uani 1 1 d . . . .
C13 C 0.6096(4) 0.7253(5) 0.940(2) 0.065(3) Uani 1 1 d . . . .
H13A H 0.599509 0.738318 0.864690 0.078 Uiso 1 1 calc R U . .
H13B H 0.605718 0.730740 1.057413 0.078 Uiso 1 1 calc R U . .
C46 C 0.3423(6) 0.2550(5) 0.409(2) 0.071(4) Uani 1 1 d . . . .
C139 C 0.5813(6) 0.2457(5) 0.255(2) 0.074(4) Uani 1 1 d . . . .
C125 C 0.3062(5) 0.6260(5) 0.898(2) 0.073(4) Uani 1 1 d . . . .
C81 C 0.2237(6) 0.3807(6) 0.862(3) 0.082(5) Uani 1 1 d . . . .
H81A H 0.226121 0.368540 0.758883 0.123 Uiso 1 1 calc R U . .
H81B H 0.240483 0.409501 0.854339 0.123 Uiso 1 1 calc R U . .
H81C H 0.196091 0.373964 0.876910 0.123 Uiso 1 1 calc R U . .
C138 C 0.6386(5) 0.3454(4) 0.397(2) 0.070(4) Uani 1 1 d . . . .
C134 C 0.5667(6) 0.2731(6) 0.750(2) 0.083(5) Uani 1 1 d . . . .
C53 C 0.2103(9) 0.1672(6) 0.521(4) 0.118(9) Uani 1 1 d . . . .
H53A H 0.217909 0.167247 0.403806 0.177 Uiso 1 1 calc R U . .
H53B H 0.186213 0.142249 0.545469 0.177 Uiso 1 1 calc R U . .
H53C H 0.231682 0.170162 0.594313 0.177 Uiso 1 1 calc R U . .
C117 C 0.2771(6) 0.5005(6) 0.235(3) 0.086(5) Uani 1 1 d . . . .
H11A H 0.255275 0.500372 0.173901 0.129 Uiso 1 1 calc R U . .
H11B H 0.276251 0.507128 0.352375 0.129 Uiso 1 1 calc R U . .
H11C H 0.274641 0.474340 0.227536 0.129 Uiso 1 1 calc R U . .
C107 C 0.7885(8) 0.8317(6) 0.513(3) 0.097(6) Uani 1 1 d . . . .
H10I H 0.773619 0.826676 0.409067 0.146 Uiso 1 1 calc R U . .
H10J H 0.813672 0.856550 0.503984 0.146 Uiso 1 1 calc R U . .
H10K H 0.773126 0.833575 0.606157 0.146 Uiso 1 1 calc R U . .
S34 S 0.8598(3) 0.9354(3) 0.656(3) 0.232(7) Uani 1 1 d D U . .
C144 C 0.5001(6) 0.2226(5) 0.229(3) 0.089(5) Uani 1 1 d . . . .
H14D H 0.475592 0.197592 0.247539 0.133 Uiso 1 1 calc R U . .
H14E H 0.495242 0.238798 0.149432 0.133 Uiso 1 1 calc R U . .
H14F H 0.509533 0.236782 0.334914 0.133 Uiso 1 1 calc R U . .
C124 C 0.3463(5) 0.6385(4) 0.893(2) 0.072(4) Uani 1 1 d . . . .
C39 C 0.3316(5) 0.3847(4) 0.393(2) 0.061(3) Uani 1 1 d . . . .
C112 C 0.2644(4) 0.5745(5) 0.272(2) 0.066(3) Uani 1 1 d . . . .
H11D H 0.247312 0.551881 0.345653 0.079 Uiso 1 1 calc R U . .
H11E H 0.258224 0.566104 0.153809 0.079 Uiso 1 1 calc R U . .
C131 C 0.6636(7) 0.4183(6) 0.750(3) 0.085(5) Uani 1 1 d . . . .
C27 C 0.7776(6) 0.6226(7) 0.858(3) 0.094(7) Uani 1 1 d . . . .
H27A H 0.767685 0.628771 0.756259 0.141 Uiso 1 1 calc R U . .
H27B H 0.767780 0.594166 0.862948 0.141 Uiso 1 1 calc R U . .
H27C H 0.806509 0.636996 0.856620 0.141 Uiso 1 1 calc R U . .
C129 C 0.6525(5) 0.3609(5) 0.893(2) 0.073(4) Uani 1 1 d . . . .
C148 C 0.9490(6) 0.9210(5) 0.863(3) 0.213(10) Uani 1 1 d D U A 1
C121 C 0.2929(5) 0.5675(5) 0.754(3) 0.080(5) Uani 1 1 d . . . .
C113 C 0.3074(4) 0.5904(5) 0.310(3) 0.080(5) Uani 1 1 d . . . .
C137 C 0.6263(4) 0.3055(4) 0.398(2) 0.069(4) Uani 1 1 d . . . .
C104 C 0.5434(6) 0.5022(5) 0.358(3) 0.086(5) Uani 1 1 d . . . .
H10L H 0.544533 0.516628 0.256133 0.130 Uiso 1 1 calc R U . .
H10M H 0.516832 0.479426 0.371433 0.130 Uiso 1 1 calc R U . .
H10N H 0.562642 0.493127 0.350332 0.130 Uiso 1 1 calc R U . .
C54 C 0.3929(7) 0.1999(6) 0.387(2) 0.084(5) Uani 1 1 d . . . .
H54A H 0.373483 0.191380 0.296141 0.125 Uiso 1 1 calc R U . .
H54B H 0.395487 0.177377 0.424425 0.125 Uiso 1 1 calc R U . .
H54C H 0.418551 0.220889 0.346285 0.125 Uiso 1 1 calc R U . .
C120 C 0.2792(4) 0.5893(4) 0.811(3) 0.085(6) Uani 1 1 d . . . .
C136 C 0.4856(6) 0.2317(5) 0.784(3) 0.080(5) Uani 1 1 d . . . .
H13H H 0.461588 0.232774 0.759230 0.120 Uiso 1 1 calc R U . .
H13I H 0.494004 0.240375 0.898772 0.120 Uiso 1 1 calc R U . .
H13J H 0.480235 0.204524 0.769825 0.120 Uiso 1 1 calc R U . .
C119 C 0.2423(5) 0.5927(5) 0.777(2) 0.071(4) Uani 1 1 d . . . .
H11I H 0.220287 0.575072 0.851692 0.085 Uiso 1 1 calc R U . .
H11J H 0.233636 0.586104 0.659201 0.085 Uiso 1 1 calc R U . .
C141 C 0.5741(4) 0.3103(6) 0.276(2) 0.075(4) Uani 1 1 d . . . .
H14G H 0.552121 0.305260 0.352680 0.090 Uiso 1 1 calc R U . .
H14H H 0.564844 0.307826 0.159050 0.090 Uiso 1 1 calc R U . .
C126 C 0.2553(5) 0.4860(5) 0.783(2) 0.074(4) Uani 1 1 d . . . .
H12A H 0.234218 0.460389 0.743074 0.111 Uiso 1 1 calc R U . .
H12B H 0.248469 0.491127 0.895098 0.111 Uiso 1 1 calc R U . .
H12C H 0.280164 0.485683 0.789081 0.111 Uiso 1 1 calc R U . .
C110 C 0.2928(4) 0.6392(5) 0.398(2) 0.071(4) Uani 1 1 d . . . .
C17 C 0.5857(4) 0.6050(5) 0.899(2) 0.063(3) Uani 1 1 d . . . .
C151 C 0.9250(7) 0.9802(7) 0.823(3) 0.219(10) Uani 1 1 d D U A 1
C109 C 0.5029(6) 0.6538(5) 0.511(3) 0.078(4) Uani 1 1 d . . . .
H10O H 0.479037 0.652128 0.558797 0.118 Uiso 1 1 calc R U . .
H10P H 0.499249 0.648293 0.391149 0.118 Uiso 1 1 calc R U . .
H10Q H 0.508056 0.634335 0.566150 0.118 Uiso 1 1 calc R U . .
C149 C 0.9135(6) 0.9124(6) 0.776(3) 0.233(9) Uani 1 1 d D U A 1
C127 C 0.3985(6) 0.5640(5) 0.722(3) 0.082(5) Uani 1 1 d . . . .
H12D H 0.408144 0.548392 0.663574 0.124 Uiso 1 1 calc R U . .
H12E H 0.416789 0.592172 0.702789 0.124 Uiso 1 1 calc R U . .
H12F H 0.396615 0.558361 0.841827 0.124 Uiso 1 1 calc R U . .
C128 C 0.6933(5) 0.3744(5) 0.894(3) 0.078(5) Uani 1 1 d . . . .
C133 C 0.5917(4) 0.3113(5) 0.819(3) 0.082(5) Uani 1 1 d . . . .
C152 C 0.9277(8) 1.0216(8) 0.786(7) 0.212(13) Uani 1 1 d . U A 1
H15A H 0.906985 1.024380 0.845537 0.255 Uiso 1 1 calc R U A 1
H15B H 0.926262 1.025934 0.664431 0.255 Uiso 1 1 calc R U A 1
C80 C 0.1936(7) 0.1946(7) 1.031(3) 0.096(6) Uani 1 1 d . . . .
H80A H 0.169821 0.172536 1.080379 0.144 Uiso 1 1 calc R U . .
H80B H 0.199690 0.219173 1.088985 0.144 Uiso 1 1 calc R U . .
H80C H 0.188972 0.196942 0.912322 0.144 Uiso 1 1 calc R U . .
C111 C 0.3226(5) 0.6262(4) 0.398(2) 0.067(4) Uani 1 1 d . . . .
C77 C 0.5166(6) 0.4547(7) 0.875(3) 0.094(6) Uani 1 1 d . . . .
H77A H 0.503680 0.463192 0.793603 0.141 Uiso 1 1 calc R U . .
H77B H 0.522041 0.435139 0.823755 0.141 Uiso 1 1 calc R U . .
H77C H 0.541471 0.477551 0.911873 0.141 Uiso 1 1 calc R U . .
C118 C 0.4218(7) 0.5743(5) 0.283(3) 0.091(6) Uani 1 1 d . . . .
H11F H 0.445879 0.574296 0.247835 0.137 Uiso 1 1 calc R U . .
H11G H 0.399660 0.547042 0.285028 0.137 Uiso 1 1 calc R U . .
H11H H 0.425746 0.585714 0.395414 0.137 Uiso 1 1 calc R U . .
C79 C 0.2894(5) 0.1498(5) 0.882(2) 0.075(4) Uani 1 1 d . . . .
H79A H 0.305257 0.161126 0.781218 0.112 Uiso 1 1 calc R U . .
H79B H 0.262128 0.143446 0.861093 0.112 Uiso 1 1 calc R U . .
H79C H 0.289606 0.125580 0.912830 0.112 Uiso 1 1 calc R U . .
C123 C 0.3615(4) 0.6188(5) 0.816(2) 0.071(4) Uani 1 1 d . . . .
C49 C 0.4555(5) 0.4986(5) 0.365(2) 0.074(4) Uani 1 1 d . . . .
H49A H 0.455184 0.485530 0.259869 0.111 Uiso 1 1 calc R U . .
H49B H 0.481860 0.521528 0.382555 0.111 Uiso 1 1 calc R U . .
H49C H 0.435948 0.507227 0.359924 0.111 Uiso 1 1 calc R U . .
C106 C 0.8276(8) 0.7179(9) 0.378(3) 0.100(6) Uani 1 1 d . . . .
H10R H 0.839051 0.744652 0.332950 0.150 Uiso 1 1 calc R U . .
H10S H 0.810690 0.698684 0.293964 0.150 Uiso 1 1 calc R U . .
H10T H 0.848903 0.712686 0.409221 0.150 Uiso 1 1 calc R U . .
C116 C 0.3888(5) 0.6481(6) 0.310(2) 0.075(4) Uani 1 1 d . . . .
C25 C 0.4817(6) 0.5449(7) 0.873(3) 0.095(6) Uani 1 1 d . . . .
H25A H 0.496199 0.541210 0.780975 0.142 Uiso 1 1 calc R U . .
H25B H 0.472282 0.562686 0.836792 0.142 Uiso 1 1 calc R U . .
H25C H 0.459116 0.519254 0.904062 0.142 Uiso 1 1 calc R U . .
C146 C 0.9599(6) 0.9873(6) 0.910(4) 0.205(10) Uani 1 1 d D U A 1
C147 C 0.9725(6) 0.9591(5) 0.930(4) 0.200(10) Uani 1 1 d D U A 1
C150 C 0.9011(6) 0.9408(8) 0.756(3) 0.233(9) Uani 1 1 d D U A 1
S33 S 0.8806(4) 0.8671(3) 0.687(3) 0.263(8) Uani 1 1 d D U . .
S35 S 0.0956(7) 0.1416(5) 0.173(4) 0.313(11) Uani 1 1 d D U . .
C163 C 0.0032(13) 0.0876(10) 0.262(7) 0.201(12) Uani 1 1 d D U B 1
H16A H 0.002977 0.086913 0.137724 0.241 Uiso 1 1 calc R U B 1
H16B H 0.004514 0.112158 0.302258 0.241 Uiso 1 1 calc R U B 1
C158 C 0.0177(8) 0.0411(7) 0.421(4) 0.177(9) Uani 1 1 d D U B 1
C159 C 0.0352(9) 0.0801(7) 0.340(4) 0.202(10) Uani 1 1 d D U B 1
C160 C 0.0758(12) 0.0982(11) 0.260(6) 0.241(10) Uani 1 1 d D U B 1
C157 C 0.0405(8) 0.0192(7) 0.428(5) 0.170(9) Uani 1 1 d D U B 1
S36 S 0.1436(5) 0.0982(6) 0.194(3) 0.285(10) Uani 1 1 d D U . .
C161 C 0.0974(11) 0.0756(11) 0.267(6) 0.230(10) Uani 1 1 d D U B 1
C162 C 0.0801(8) 0.0363(9) 0.353(5) 0.188(10) Uani 1 1 d D U B 1
C156 C 0.8660(6) 0.9840(7) 0.693(4) 0.103(6) Uani 1 1 d D U C 2
H15C H 0.8719(12) 0.9909(13) 0.82(2) 0.154 Uiso 1 1 calc R U C 2
H15D H 0.841(4) 0.9839(6) 0.662(6) 0.154 Uiso 1 1 calc R U C 2
H15E H 0.888(4) 1.004(3) 0.624(11) 0.154 Uiso 1 1 calc R U C 2
C166 C 0.1714(8) 0.0786(12) 0.295(7) 0.244(18) Uani 1 1 d D U . .
H16C H 0.198482 0.092081 0.250979 0.366 Uiso 1 1 calc R U . .
H16D H 0.172018 0.082974 0.415643 0.366 Uiso 1 1 calc R U . .
H16E H 0.158945 0.050258 0.271995 0.366 Uiso 1 1 calc R U . .
C154 C 0.8984(9) 0.8304(8) 0.782(8) 0.21(2) Uani 1 1 d . . . .
H15F H 0.881464 0.803672 0.738897 0.250 Uiso 1 1 calc R U . .
H15G H 0.925850 0.839825 0.749587 0.250 Uiso 1 1 calc R U . .
H15H H 0.896491 0.830113 0.904622 0.250 Uiso 1 1 calc R U . .
C164 C 0.0431(8) 0.1429(5) 0.187(4) 0.118(11) Uani 1 1 d . . D 2
H16F H 0.025002 0.122472 0.265470 0.178 Uiso 1 1 calc R U D 2
H16G H 0.030813 0.137940 0.076544 0.178 Uiso 1 1 calc R U D 2
H16H H 0.048616 0.168898 0.227436 0.178 Uiso 1 1 calc R U D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C C 0.0180 0.0090 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
H H 0.0000 0.0000 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
S S 0.3330 0.5570 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
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
C104 S27 C90 97.4(8) . .
C77 S13 C63 100.3(9) . .
C91 S28 C105 104.4(9) . .
C55 S12 C48 106.9(8) . .
C64 S14 C78 104.6(8) . .
C21 S6 C27 98.2(8) . .
C54 S11 C47 99.9(8) . .
C145 S26 C143 102.8(9) . .
C79 S15 C68 101.1(8) . .
C37 S7 C49 100.1(8) . .
C82 S18 C74 105.1(9) . .
C20 S5 C26 104.0(9) . .
C24 S3 C15 104.6(7) . .
C108 S31 C100 101.5(8) . .
C144 S25 C139 105.3(9) . .
C16 S4 C25 100.4(9) . .
C134 S24 C136 103.5(8) . .
C42 S9 C52 101.4(10) . .
C131 S23 C135 104.6(9) . .
C101 S32 C109 104.6(8) . .
C73 S17 C81 99.1(9) . .
C95 S29 C106 100.4(9) . .
C80 S16 C69 105.3(10) . .
C96 S30 C107 102.0(10) . .
C10 S1 C22 104.6(11) . .
C118 S20 C115 104.5(9) . .
C11 S2 C23 101.5(8) . .
C38 S8 C50 104.5(8) . .
C43 S10 C53 102.8(11) . .
C117 S19 C114 103.9(9) . .
C126 S21 C121 103.5(8) . .
C127 S22 C122 105.9(9) . .
C1 C6 C19 122.4(13) . .
C1 C6 C5 119.2(13) . .
C19 C6 C5 112.6(13) . .
C84 C92 C91 116.6(15) . .
C84 C92 C93 105.0(14) . .
C91 C92 C93 136.9(14) . .
C20 C19 C6 117.2(15) . .
C20 C19 C18 135.7(16) . .
C6 C19 C18 105.4(12) . .
C94 C85 C84 112.6(13) . .
C94 C85 C86 121.1(16) . .
C84 C85 C86 118.8(15) . .
C102 C88 C87 124.1(14) . .
C102 C88 C83 109.6(14) . .
C87 C88 C83 120.0(15) . .
C12 C3 C2 125.0(16) . .
C12 C3 C4 110.1(14) . .
C2 C3 C4 117.9(14) . .
C97 C96 C95 122.7(18) . .
C97 C96 S30 125.6(14) . .
C95 C96 S30 111.5(14) . .
C62 C56 C57 122.3(14) . .
C62 C56 C61 108.7(13) . .
C57 C56 C61 122.9(16) . .
C7 C1 C6 121.1(14) . .
C7 C1 C2 112.4(15) . .
C6 C1 C2 119.3(13) . .
C92 C84 C85 111.5(14) . .
C92 C84 C83 121.2(16) . .
C85 C84 C83 122.2(12) . .
C34 C28 C29 112.6(14) . .
C34 C28 C33 122.7(15) . .
C29 C28 C33 118.1(14) . .
C17 C18 C19 104.2(12) . .
C17 C18 H18A 110.9 . .
C19 C18 H18A 110.9 . .
C17 C18 H18B 110.9 . .
C19 C18 H18B 110.9 . .
H18A C18 H18B 108.9 . .
C4 C5 C6 120.6(15) . .
C4 C5 C17 120.1(13) . .
C6 C5 C17 109.4(12) . .
C15 C14 C4 116.8(14) . .
C15 C14 C13 139.5(14) . .
C4 C14 C13 101.2(12) . .
S14 C78 H78A 109.5 . .
S14 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
S14 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C74 C73 C72 120.8(14) . .
C74 C73 S17 120.0(13) . .
C72 C73 S17 119.0(15) . .
C5 C4 C14 122.3(15) . .
C5 C4 C3 120.0(15) . .
C14 C4 C3 113.6(14) . .
C69 C70 C59 118.2(13) . .
C69 C70 C71 136.8(15) . .
C59 C70 C71 103.0(13) . .
C41 C40 C39 103.0(12) . .
C41 C40 H40A 111.2 . .
C39 C40 H40A 111.2 . .
C41 C40 H40B 111.2 . .
C39 C40 H40B 111.2 . .
H40A C40 H40B 109.1 . .
C72 C60 C59 112.8(16) . .
C72 C60 C61 120.6(14) . .
C59 C60 C61 119.3(14) . .
C58 C67 C68 115.2(14) . .
C58 C67 C66 111.4(14) . .
C68 C67 C66 132.1(13) . .
C19 C20 C21 119.3(16) . .
C19 C20 S5 124.9(16) . .
C21 C20 S5 115.5(12) . .
C42 C41 C31 117.7(14) . .
C42 C41 C40 134.3(16) . .
C31 C41 C40 106.7(14) . .
C39 C38 C37 118.8(14) . .
C39 C38 S8 125.3(12) . .
C37 C38 S8 115.8(13) . .
C29 C36 C37 117.2(14) . .
C29 C36 C35 109.6(13) . .
C37 C36 C35 132.3(16) . .
C90 C89 C83 112.0(16) . .
C90 C89 C103 139(2) . .
C83 C89 C103 108.3(14) . .
C12 C11 C10 120.5(18) . .
C12 C11 S2 118.4(12) . .
C10 C11 S2 120.9(14) . .
C99 C98 C97 102.3(14) . .
C99 C98 H98A 111.3 . .
C97 C98 H98A 111.3 . .
C99 C98 H98B 111.3 . .
C97 C98 H98B 111.3 . .
H98A C98 H98B 109.2 . .
C99 C87 C88 121.7(15) . .
C99 C87 C86 110.0(16) . .
C88 C87 C86 121.5(15) . .
C75 C61 C56 109.7(14) . .
C75 C61 C60 125.3(13) . .
C56 C61 C60 118.7(14) . .
C90 C91 C92 117.7(15) . .
C90 C91 S28 119.5(13) . .
C92 C91 S28 122.7(12) . .
C116 C115 C114 115.2(16) . .
C116 C115 S20 122.4(14) . .
C114 C115 S20 121.7(12) . .
S28 C105 H10A 109.5 . .
S28 C105 H10B 109.5 . .
H10A C105 H10B 109.5 . .
S28 C105 H10C 109.5 . .
H10A C105 H10C 109.5 . .
H10B C105 H10C 109.5 . .
C142 C143 C139 121.7(19) . 3_665
C142 C143 S26 117.5(13) . .
C139 C143 S26 119.8(15) 3_665 .
C67 C66 C65 101.7(11) . .
C67 C66 H66A 111.4 . .
C65 C66 H66A 111.4 . .
C67 C66 H66B 111.4 . .
C65 C66 H66B 111.4 . .
H66A C66 H66B 109.3 . .
C60 C72 C73 118.1(16) . .
C60 C72 C71 104.6(13) . .
C73 C72 C71 134.4(16) . .
C61 C75 C74 112.7(15) . .
C61 C75 C76 110.7(12) . .
C74 C75 C76 133.9(14) . .
C17 C16 C15 121.8(14) . .
C17 C16 S4 116.7(12) . .
C15 C16 S4 121.0(12) . .
S8 C50 H50A 109.5 . .
S8 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
S8 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C1 C7 C21 116.9(16) . .
C1 C7 C8 109.0(14) . .
C21 C7 C8 132.1(16) . .
C28 C34 C48 113.7(16) . .
C28 C34 C35 106.5(13) . .
C48 C34 C35 138.3(14) . .
C89 C90 C91 127.8(17) . .
C89 C90 S27 115.9(15) . .
C91 C90 S27 115.2(12) . .
C57 C65 C64 116.2(13) . .
C57 C65 C66 104.9(12) . .
C64 C65 C66 135.7(13) . .
C32 C33 C28 120.8(14) . .
C32 C33 C46 111.9(15) . .
C28 C33 C46 119.8(14) . .
C32 C31 C41 122.5(15) . .
C32 C31 C30 118.8(15) . .
C41 C31 C30 111.4(13) . .
C70 C69 C68 120.0(15) . .
C70 C69 S16 125.3(12) . .
C68 C69 S16 114.4(12) . .
C89 C83 C88 110.8(14) . .
C89 C83 C84 122.2(13) . .
C88 C83 C84 117.3(15) . .
C10 C9 C2 115.8(14) . .
C10 C9 C8 136.5(14) . .
C2 C9 C8 106.3(13) . .
S5 C26 H26A 109.5 . .
S5 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
S5 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C94 C93 C92 104.4(12) . .
C94 C93 H93A 110.9 . .
C92 C93 H93A 110.9 . .
C94 C93 H93B 110.9 . .
C92 C93 H93B 110.9 . .
H93A C93 H93B 108.9 . .
C87 C99 C100 112.6(14) . .
C87 C99 C98 110.2(14) . .
C100 C99 C98 135.3(15) . .
C3 C12 C11 115.6(15) . .
C3 C12 C13 108.7(15) . .
C11 C12 C13 134.5(15) . .
C67 C68 C69 120.6(14) . .
C67 C68 S15 120.9(11) . .
C69 C68 S15 118.1(14) . .
C3 C2 C1 122.6(15) . .
C3 C2 C9 120.8(17) . .
C1 C2 C9 110.1(14) . .
C101 C102 C88 115.9(14) . .
C101 C102 C103 136.3(13) . .
C88 C102 C103 107.2(12) . .
C59 C58 C67 124.2(16) . .
C59 C58 C57 122.2(14) . .
C67 C58 C57 108.0(13) . .
C94 C95 C96 117.8(16) . .
C94 C95 S29 119.6(12) . .
C96 C95 S29 122.4(14) . .
C73 C74 C75 121.8(14) . .
C73 C74 S18 115.9(11) . .
C75 C74 S18 122.2(13) . .
C70 C71 C72 105.6(14) . .
C70 C71 H71A 110.6 . .
C72 C71 H71A 110.6 . .
C70 C71 H71B 110.6 . .
C72 C71 H71B 110.6 . .
H71A C71 H71B 108.8 . .
C29 C30 C39 120.1(15) . .
C29 C30 C31 121.7(13) . .
C39 C30 C31 111.4(14) . .
C143 C142 C138 117.2(15) . .
C143 C142 C141 135.1(18) . .
C138 C142 C141 107.0(13) . .
S3 C24 H24A 109.5 . .
S3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
S3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
S12 C55 H55A 109.5 . .
S12 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
S12 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C123 C122 C121 119.6(16) . .
C123 C122 S22 124.0(13) . .
C121 C122 S22 115.1(14) . .
C14 C15 C16 122.1(14) . .
C14 C15 S3 125.6(12) . .
C16 C15 S3 112.3(10) . .
C9 C10 C11 120.5(17) . .
C9 C10 S1 125.5(13) . .
C11 C10 S1 113.3(14) . .
C32 C44 C43 117.4(14) . .
C32 C44 C45 108.2(15) . .
C43 C44 C45 132.9(16) . .
C65 C64 C63 119.4(13) . .
C65 C64 S14 126.7(10) . .
C63 C64 S14 113.9(12) . .
C58 C59 C70 120.5(14) . .
C58 C59 C60 120.5(15) . .
C70 C59 C60 113.0(14) . .
C89 C103 C102 101.9(13) . .
C89 C103 H10D 111.4 . .
C102 C103 H10D 111.4 . .
C89 C103 H10E 111.4 . .
C102 C103 H10E 111.4 . .
H10D C103 H10E 109.2 . .
C129 C130 C131 114.0(18) . .
C129 C130 C132 109.4(15) . .
C131 C130 C132 134(2) . .
S23 C135 H13C 109.5 . .
S23 C135 H13D 109.5 . .
H13C C135 H13D 109.5 . .
S23 C135 H13E 109.5 . .
H13C C135 H13E 109.5 . .
H13D C135 H13E 109.5 . .
C130 C132 C133 100.7(14) . .
C130 C132 H13F 111.6 . .
C133 C132 H13F 111.6 . .
C130 C132 H13G 111.6 . .
C133 C132 H13G 111.6 . .
H13F C132 H13G 109.4 . .
C87 C86 C85 120.0(18) . .
C87 C86 C97 110.3(16) . .
C85 C86 C97 122.2(17) . .
C46 C45 C44 101.2(14) . .
C46 C45 H45A 111.5 . .
C44 C45 H45A 111.5 . .
C46 C45 H45B 111.5 . .
C44 C45 H45B 111.5 . .
H45A C45 H45B 109.4 . .
C36 C29 C30 123.8(14) . .
C36 C29 C28 109.5(13) . .
C30 C29 C28 119.8(14) . .
C65 C57 C56 124.3(15) . .
C65 C57 C58 113.3(13) . .
C56 C57 C58 116.4(14) . .
C62 C76 C75 99.0(11) . .
C62 C76 H76A 112.0 . .
C75 C76 H76A 112.0 . .
C62 C76 H76B 112.0 . .
C75 C76 H76B 112.0 . .
H76A C76 H76B 109.6 . .
C62 C63 C64 123.6(14) . .
C62 C63 S13 116.7(10) . .
C64 C63 S13 119.0(11) . .
C96 C97 C86 114.8(16) . .
C96 C97 C98 137.4(17) . .
C86 C97 C98 106.1(15) . .
C36 C37 C38 120.3(16) . .
C36 C37 S7 121.2(13) . .
C38 C37 S7 118.1(12) . .
C47 C48 C34 123.6(15) . .
C47 C48 S12 113.5(12) . .
C34 C48 S12 122.7(13) . .
S18 C82 H82A 109.5 . .
S18 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
S18 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C44 C32 C31 121.9(17) . .
C44 C32 C33 110.8(14) . .
C31 C32 C33 120.7(16) . .
C56 C62 C63 113.4(12) . .
C56 C62 C76 111.4(12) . .
C63 C62 C76 132.9(13) . .
S31 C108 H10F 109.5 . .
S31 C108 H10G 109.5 . .
H10F C108 H10G 109.5 . .
S31 C108 H10H 109.5 . .
H10F C108 H10H 109.5 . .
H10G C108 H10H 109.5 . .
C99 C100 C101 125.4(13) . .
C99 C100 S31 114.8(12) . .
C101 C100 S31 119.4(11) . .
S1 C22 H22A 109.5 . .
S1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
S1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C48 C47 C46 122.9(15) . .
C48 C47 S11 121.8(13) . .
C46 C47 S11 114.6(13) . .
S26 C145 H14A 109.5 . .
S26 C145 H14B 109.5 . .
H14A C145 H14B 109.5 . .
S26 C145 H14C 109.5 . .
H14A C145 H14C 109.5 . .
H14B C145 H14C 109.5 . .
C139 C140 C137 117.7(15) . .
C139 C140 C141 135.5(18) . .
C137 C140 C141 105.4(13) . .
C34 C35 C36 100.0(13) . .
C34 C35 H35A 111.8 . .
C36 C35 H35A 111.8 . .
C34 C35 H35B 111.8 . .
C36 C35 H35B 111.8 . .
H35A C35 H35B 109.5 . .
C7 C21 C20 121.8(15) . .
C7 C21 S6 119.2(14) . .
C20 C21 S6 118.6(12) . .
S2 C23 H23A 109.5 . .
S2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
S2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
S9 C52 H52A 109.5 . .
S9 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
S9 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C41 C42 C43 118.6(15) . .
C41 C42 S9 119.4(13) . .
C43 C42 S9 121.9(13) . .
C95 C94 C85 120.0(14) . .
C95 C94 C93 133.5(16) . .
C85 C94 C93 104.9(14) . .
C102 C101 C100 118.1(14) . .
C102 C101 S32 127.5(12) . .
C100 C101 S32 113.7(11) . .
C113 C114 C115 122.0(13) . .
C113 C114 S19 122.6(12) . .
C115 C114 S19 113.3(12) . .
C7 C8 C9 101.3(12) . .
C7 C8 H8A 111.5 . .
C9 C8 H8A 111.5 . .
C7 C8 H8B 111.5 . .
C9 C8 H8B 111.5 . .
H8A C8 H8B 109.3 . .
C44 C43 C42 120.1(16) . .
C44 C43 S10 128.2(11) . .
C42 C43 S10 111.1(13) . .
C12 C13 C14 105.1(12) . .
C12 C13 H13A 110.7 . .
C14 C13 H13A 110.7 . .
C12 C13 H13B 110.7 . .
C14 C13 H13B 110.7 . .
H13A C13 H13B 108.8 . .
C47 C46 C33 115.5(16) . .
C47 C46 C45 136.3(17) . .
C33 C46 C45 106.9(15) . .
C140 C139 C143 120.6(18) . 2_655
C140 C139 S25 122.9(14) . .
C143 C139 S25 115.6(14) 2_655 .
C124 C125 C124 121.3(16) . 3_565
C124 C125 C120 117.6(14) . .
C124 C125 C120 111.5(14) 3_565 .
S17 C81 H81A 109.5 . .
S17 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
S17 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C137 C138 C142 109.8(15) . .
C137 C138 C137 120.3(16) . 3_665
C142 C138 C137 121.7(15) . 3_665
C133 C134 C131 117.2(19) . 2_655
C133 C134 S24 120.1(13) . .
C131 C134 S24 122.1(17) 2_655 .
S10 C53 H53A 109.5 . .
S10 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
S10 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
S19 C117 H11A 109.5 . .
S19 C117 H11B 109.5 . .
H11A C117 H11B 109.5 . .
S19 C117 H11C 109.5 . .
H11A C117 H11C 109.5 . .
H11B C117 H11C 109.5 . .
S30 C107 H10I 109.5 . .
S30 C107 H10J 109.5 . .
H10I C107 H10J 109.5 . .
S30 C107 H10K 109.5 . .
H10I C107 H10K 109.5 . .
H10J C107 H10K 109.5 . .
S25 C144 H14D 109.5 . .
S25 C144 H14E 109.5 . .
H14D C144 H14E 109.5 . .
S25 C144 H14F 109.5 . .
H14D C144 H14F 109.5 . .
H14E C144 H14F 109.5 . .
C123 C124 C125 124.1(15) . .
C123 C124 C125 111.4(15) . 2_665
C125 C124 C125 118.6(15) . 2_665
C38 C39 C30 118.4(14) . .
C38 C39 C40 133.2(14) . .
C30 C39 C40 106.1(13) . .
C113 C112 C116 102.0(13) . 3_565
C113 C112 H11D 111.4 . .
C116 C112 H11D 111.4 3_565 .
C113 C112 H11E 111.4 . .
C116 C112 H11E 111.4 3_565 .
H11D C112 H11E 109.2 . .
C130 C131 C134 123(2) . 3_665
C130 C131 S23 122.8(17) . .
C134 C131 S23 114.0(16) 3_665 .
S6 C27 H27A 109.5 . .
S6 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
S6 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C130 C129 C128 124.1(18) . .
C130 C129 C128 110.8(15) . 2_655
C128 C129 C128 118.1(18) . 2_655
C147 C148 C149 118.5(18) . .
C147 C148 C152 108.4(18) . 2_765
C149 C148 C152 120(2) . 2_765
C120 C121 C122 120.9(16) . .
C120 C121 S21 119.0(13) . .
C122 C121 S21 119.6(14) . .
C114 C113 C111 115.0(14) . .
C114 C113 C112 134.4(17) . .
C111 C113 C112 109.9(15) . .
C138 C137 C138 119.7(16) . 2_655
C138 C137 C140 112.7(15) . .
C138 C137 C140 118.9(14) 2_655 .
S27 C104 H10L 109.5 . .
S27 C104 H10M 109.5 . .
H10L C104 H10M 109.5 . .
S27 C104 H10N 109.5 . .
H10L C104 H10N 109.5 . .
H10M C104 H10N 109.5 . .
S11 C54 H54A 109.5 . .
S11 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
S11 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C121 C120 C125 118.7(14) . .
C121 C120 C119 135.2(19) . .
C125 C120 C119 104.3(14) . .
S24 C136 H13H 109.5 . .
S24 C136 H13I 109.5 . .
H13H C136 H13I 109.5 . .
S24 C136 H13J 109.5 . .
H13H C136 H13J 109.5 . .
H13I C136 H13J 109.5 . .
C120 C119 C123 103.1(12) . 3_565
C120 C119 H11I 111.1 . .
C123 C119 H11I 111.1 3_565 .
C120 C119 H11J 111.1 . .
C123 C119 H11J 111.1 3_565 .
H11I C119 H11J 109.1 . .
C140 C141 C142 102.5(12) . .
C140 C141 H14G 111.3 . .
C142 C141 H14G 111.3 . .
C140 C141 H14H 111.3 . .
C142 C141 H14H 111.3 . .
H14G C141 H14H 109.2 . .
S21 C126 H12A 109.5 . .
S21 C126 H12B 109.5 . .
H12A C126 H12B 109.5 . .
S21 C126 H12C 109.5 . .
H12A C126 H12C 109.5 . .
H12B C126 H12C 109.5 . .
C111 C110 C116 121.3(15) 3_565 3_565
C111 C110 C111 121.4(14) 3_565 .
C116 C110 C111 108.4(15) 3_565 .
C16 C17 C5 115.5(13) . .
C16 C17 C18 135.3(16) . .
C5 C17 C18 107.3(12) . .
C146 C151 C150 115.6(19) . .
C146 C151 C152 109(2) . .
C150 C151 C152 133(2) . .
S32 C109 H10O 109.5 . .
S32 C109 H10P 109.5 . .
H10O C109 H10P 109.5 . .
S32 C109 H10Q 109.5 . .
H10O C109 H10Q 109.5 . .
H10P C109 H10Q 109.5 . .
C150 C149 C148 122.5(18) . .
C150 C149 S33 112.3(19) . .
C148 C149 S33 125.2(19) . .
S22 C127 H12D 109.5 . .
S22 C127 H12E 109.5 . .
H12D C127 H12E 109.5 . .
S22 C127 H12F 109.5 . .
H12D C127 H12F 109.5 . .
H12E C127 H12F 109.5 . .
C133 C128 C129 122.0(16) 3_665 .
C133 C128 C129 109.0(15) 3_665 3_665
C129 C128 C129 121.9(18) . 3_665
C128 C133 C134 119.2(16) 2_655 .
C128 C133 C132 108.8(14) 2_655 .
C134 C133 C132 129.4(18) . .
C151 C152 C148 98.5(18) . 3_675
C151 C152 H15A 112.1 . .
C148 C152 H15A 112.1 3_675 .
C151 C152 H15B 112.1 . .
C148 C152 H15B 112.1 3_675 .
H15A C152 H15B 109.7 . .
S16 C80 H80A 109.5 . .
S16 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
S16 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C110 C111 C113 123.2(14) 2_665 .
C110 C111 C110 118.6(14) 2_665 .
C113 C111 C110 109.3(15) . .
S13 C77 H77A 109.5 . .
S13 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
S13 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
S20 C118 H11F 109.5 . .
S20 C118 H11G 109.5 . .
H11F C118 H11G 109.5 . .
S20 C118 H11H 109.5 . .
H11F C118 H11H 109.5 . .
H11G C118 H11H 109.5 . .
S15 C79 H79A 109.5 . .
S15 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
S15 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C124 C123 C122 117.7(15) . .
C124 C123 C119 108.0(14) . 2_665
C122 C123 C119 132.7(16) . 2_665
S7 C49 H49A 109.5 . .
S7 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
S7 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
S29 C106 H10R 109.5 . .
S29 C106 H10S 109.5 . .
H10R C106 H10S 109.5 . .
S29 C106 H10T 109.5 . .
H10R C106 H10T 109.5 . .
H10S C106 H10T 109.5 . .
C115 C116 C110 119.9(16) . 2_665
C115 C116 C112 130.9(16) . 2_665
C110 C116 C112 108.3(15) 2_665 2_665
S4 C25 H25A 109.5 . .
S4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
S4 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C147 C146 C147 120(2) 3_675 .
C147 C146 C151 112(2) 3_675 .
C147 C146 C151 125(2) . .
C146 C147 C148 112(2) 2_765 .
C146 C147 C146 117(2) 2_765 .
C148 C147 C146 118.8(19) . .
C149 C150 C151 119.8(19) . .
C149 C150 S34 128(2) . .
C151 C150 S34 111.8(19) . .
C149 S33 C154 102.9(17) . .
C159 C163 C162 93(3) . 2
C159 C163 H16A 113.2 . .
C162 C163 H16A 113.2 2 .
C159 C163 H16B 113.2 . .
C162 C163 H16B 113.2 2 .
H16A C163 H16B 110.5 . .
C157 C158 C159 117(3) 2 .
C157 C158 C157 118(3) 2 .
C159 C158 C157 120(2) . .
C158 C159 C160 120(2) . .
C158 C159 C163 112(3) . .
C160 C159 C163 120(3) . .
C161 C160 C159 118(3) . .
C161 C160 S35 121(3) . .
C159 C160 S35 120(3) . .
C158 C157 C162 110(3) 3 .
C158 C157 C158 122(3) 3 .
C162 C157 C158 121(2) . .
C161 S36 C166 110(2) . .
C160 C161 C162 122(3) . .
C160 C161 S36 117(3) . .
C162 C161 S36 121(3) . .
C157 C162 C161 119(2) . .
C157 C162 C163 108(2) . 3
C161 C162 C163 120(3) . 3
S34 C156 H15C 109.5 . .
S34 C156 H15D 109.5 . .
H15C C156 H15D 109.5 . .
S34 C156 H15E 109.5 . .
H15C C156 H15E 109.5 . .
H15D C156 H15E 109.5 . .
S36 C166 H16C 109.5 . .
S36 C166 H16D 109.5 . .
H16C C166 H16D 109.5 . .
S36 C166 H16E 109.5 . .
H16C C166 H16E 109.5 . .
H16D C166 H16E 109.5 . .
S33 C154 H15F 109.5 . .
S33 C154 H15G 109.5 . .
H15F C154 H15G 109.5 . .
S33 C154 H15H 109.5 . .
H15F C154 H15H 109.5 . .
H15G C154 H15H 109.5 . .
S35 C164 H16F 109.5 . .
S35 C164 H16G 109.5 . .
H16F C164 H16G 109.5 . .
S35 C164 H16H 109.5 . .
H16F C164 H16H 109.5 . .
H16G C164 H16H 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S27 C104 1.80(2) .
S27 C90 1.875(17) .
S13 C77 1.78(2) .
S13 C63 1.815(16) .
S28 C91 1.786(19) .
S28 C105 1.83(2) .
S12 C55 1.79(3) .
S12 C48 1.824(16) .
S14 C64 1.778(15) .
S14 C78 1.858(18) .
S6 C21 1.793(17) .
S6 C27 1.85(2) .
S11 C54 1.774(19) .
S11 C47 1.829(16) .
S26 C145 1.80(2) .
S26 C143 1.82(2) .
S15 C79 1.799(19) .
S15 C68 1.803(17) .
S7 C37 1.781(18) .
S7 C49 1.806(18) .
S18 C82 1.74(3) .
S18 C74 1.788(16) .
S5 C20 1.766(19) .
S5 C26 1.81(2) .
S3 C24 1.779(19) .
S3 C15 1.783(15) .
S31 C108 1.832(18) .
S31 C100 1.833(15) .
S25 C144 1.77(2) .
S25 C139 1.799(18) .
S4 C16 1.804(15) .
S4 C25 1.81(2) .
S24 C134 1.75(2) .
S24 C136 1.76(2) .
S9 C42 1.788(17) .
S9 C52 1.84(2) .
S23 C131 1.78(2) .
S23 C135 1.825(18) .
S32 C101 1.784(16) .
S32 C109 1.795(19) .
S17 C73 1.784(16) .
S17 C81 1.87(2) .
S29 C95 1.727(17) .
S29 C106 1.76(2) .
S16 C80 1.70(3) .
S16 C69 1.807(17) .
S30 C96 1.76(2) .
S30 C107 1.83(2) .
S1 C10 1.768(19) .
S1 C22 1.88(2) .
S20 C118 1.72(2) .
S20 C115 1.72(2) .
S2 C11 1.78(2) .
S2 C23 1.872(19) .
S8 C38 1.775(15) .
S8 C50 1.79(3) .
S10 C43 1.81(2) .
S10 C53 1.83(3) .
S19 C117 1.78(2) .
S19 C114 1.794(17) .
S21 C126 1.755(19) .
S21 C121 1.771(19) .
S22 C127 1.785(19) .
S22 C122 1.81(2) .
C6 C1 1.40(2) .
C6 C19 1.42(2) .
C6 C5 1.435(19) .
C92 C84 1.395(19) .
C92 C91 1.41(2) .
C92 C93 1.56(2) .
C19 C20 1.38(2) .
C19 C18 1.57(2) .
C85 C94 1.40(2) .
C85 C84 1.40(3) .
C85 C86 1.41(2) .
C88 C102 1.39(2) .
C88 C87 1.39(2) .
C88 C83 1.434(19) .
C3 C12 1.33(2) .
C3 C2 1.37(2) .
C3 C4 1.47(2) .
C96 C97 1.42(3) .
C96 C95 1.48(2) .
C56 C62 1.38(2) .
C56 C57 1.40(2) .
C56 C61 1.41(2) .
C1 C7 1.38(2) .
C1 C2 1.41(2) .
C84 C83 1.44(2) .
C28 C34 1.39(2) .
C28 C29 1.42(2) .
C28 C33 1.42(2) .
C18 C17 1.54(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C5 C4 1.36(2) .
C5 C17 1.44(2) .
C14 C15 1.31(2) .
C14 C4 1.44(2) .
C14 C13 1.59(2) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C73 C74 1.38(3) .
C73 C72 1.40(2) .
C70 C69 1.36(2) .
C70 C59 1.40(2) .
C70 C71 1.56(2) .
C40 C41 1.55(2) .
C40 C39 1.56(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C60 C72 1.37(2) .
C60 C59 1.41(2) .
C60 C61 1.42(2) .
C67 C58 1.37(2) .
C67 C68 1.41(3) .
C67 C66 1.50(2) .
C20 C21 1.46(3) .
C41 C42 1.37(2) .
C41 C31 1.38(2) .
C38 C39 1.39(2) .
C38 C37 1.45(2) .
C36 C29 1.35(2) .
C36 C37 1.38(2) .
C36 C35 1.576(19) .
C89 C90 1.36(2) .
C89 C83 1.40(3) .
C89 C103 1.50(2) .
C11 C12 1.42(2) .
C11 C10 1.43(2) .
C98 C99 1.48(3) .
C98 C97 1.56(2) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C87 C99 1.39(2) .
C87 C86 1.40(2) .
C61 C75 1.34(2) .
C91 C90 1.40(2) .
C115 C116 1.39(2) .
C115 C114 1.50(2) .
C105 H10A 0.9800 .
C105 H10B 0.9800 .
C105 H10C 0.9800 .
C143 C142 1.35(2) .
C143 C139 1.43(2) 3_665
C66 C65 1.60(2) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C72 C71 1.56(3) .
C75 C74 1.495(19) .
C75 C76 1.54(2) .
C16 C17 1.37(2) .
C16 C15 1.43(2) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C7 C21 1.40(2) .
C7 C8 1.52(3) .
C34 C48 1.42(2) .
C34 C35 1.56(2) .
C65 C57 1.38(2) .
C65 C64 1.38(2) .
C33 C32 1.40(2) .
C33 C46 1.43(2) .
C31 C32 1.36(2) .
C31 C30 1.43(2) .
C69 C68 1.46(2) .
C9 C10 1.38(2) .
C9 C2 1.41(2) .
C9 C8 1.62(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C93 C94 1.53(2) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C99 C100 1.42(2) .
C12 C13 1.56(2) .
C102 C101 1.38(2) .
C102 C103 1.58(2) .
C58 C59 1.37(2) .
C58 C57 1.43(2) .
C95 C94 1.39(2) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C30 C29 1.37(2) .
C30 C39 1.39(2) .
C142 C138 1.41(2) .
C142 C141 1.56(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C122 C123 1.37(3) .
C122 C121 1.48(2) .
C44 C32 1.35(2) .
C44 C43 1.38(3) .
C44 C45 1.61(2) .
C64 C63 1.443(19) .
C103 H10D 0.9900 .
C103 H10E 0.9900 .
C130 C129 1.38(3) .
C130 C131 1.43(3) .
C130 C132 1.48(2) .
C135 H13C 0.9800 .
C135 H13D 0.9800 .
C135 H13E 0.9800 .
C132 C133 1.59(2) .
C132 H13F 0.9900 .
C132 H13G 0.9900 .
C86 C97 1.42(3) .
C45 C46 1.52(3) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C76 C62 1.489(19) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C63 C62 1.431(19) .
C48 C47 1.35(2) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C108 H10F 0.9800 .
C108 H10G 0.9800 .
C108 H10H 0.9800 .
C100 C101 1.43(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C47 C46 1.37(3) .
C145 H14A 0.9800 .
C145 H14B 0.9800 .
C145 H14C 0.9800 .
C140 C139 1.37(2) .
C140 C137 1.43(2) .
C140 C141 1.52(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C42 C43 1.47(2) .
C114 C113 1.39(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C125 C124 1.39(2) .
C125 C124 1.44(2) 3_565
C125 C120 1.47(2) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C138 C137 1.38(2) .
C138 C137 1.41(2) 3_665
C134 C133 1.43(3) .
C134 C131 1.47(3) 2_655
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C117 H11A 0.9800 .
C117 H11B 0.9800 .
C117 H11C 0.9800 .
C107 H10I 0.9800 .
C107 H10J 0.9800 .
C107 H10K 0.9800 .
S34 C150 1.72(2) .
S34 C156 1.82(2) .
C144 H14D 0.9800 .
C144 H14E 0.9800 .
C144 H14F 0.9800 .
C124 C123 1.33(2) .
C112 C113 1.50(2) .
C112 C116 1.57(2) 3_565
C112 H11D 0.9900 .
C112 H11E 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C129 C128 1.40(2) .
C129 C128 1.44(3) 2_655
C148 C147 1.41(2) .
C148 C149 1.43(2) .
C148 C152 1.65(2) 2_765
C121 C120 1.29(2) .
C113 C111 1.40(2) .
C104 H10L 0.9800 .
C104 H10M 0.9800 .
C104 H10N 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C120 C119 1.54(2) .
C136 H13H 0.9800 .
C136 H13I 0.9800 .
C136 H13J 0.9800 .
C119 C123 1.61(2) 3_565
C119 H11I 0.9900 .
C119 H11J 0.9900 .
C141 H14G 0.9900 .
C141 H14H 0.9900 .
C126 H12A 0.9800 .
C126 H12B 0.9800 .
C126 H12C 0.9800 .
C110 C111 1.33(2) 3_565
C110 C116 1.41(2) 3_565
C110 C111 1.48(2) .
C151 C146 1.43(2) .
C151 C150 1.45(2) .
C151 C152 1.60(2) .
C109 H10O 0.9800 .
C109 H10P 0.9800 .
C109 H10Q 0.9800 .
C149 C150 1.42(2) .
C149 S33 1.74(2) .
C127 H12D 0.9800 .
C127 H12E 0.9800 .
C127 H12F 0.9800 .
C128 C133 1.35(3) 3_665
C152 H15A 0.9900 .
C152 H15B 0.9900 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C118 H11F 0.9800 .
C118 H11G 0.9800 .
C118 H11H 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C106 H10R 0.9800 .
C106 H10S 0.9800 .
C106 H10T 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C146 C147 1.39(3) 3_675
C146 C147 1.42(2) .
S33 C154 2.03(5) .
S35 C160 1.63(4) .
S35 C164 2.08(4) .
C163 C159 1.55(3) .
C163 C162 1.79(6) 2
C163 H16A 0.9900 .
C163 H16B 0.9900 .
C158 C157 1.25(3) 2
C158 C159 1.47(2) .
C158 C157 1.51(2) .
C159 C160 1.51(2) .
C160 C161 1.49(3) .
C157 C162 1.47(2) .
S36 C161 1.67(4) .
S36 C166 1.80(3) .
C161 C162 1.50(2) .
C156 H15C 1.00(16) .
C156 H15D 1.00(16) .
C156 H15E 1.00(16) .
C166 H16C 0.9800 .
C166 H16D 0.9800 .
C166 H16E 0.9800 .
C154 H15F 0.9800 .
C154 H15G 0.9800 .
C154 H15H 0.9800 .
C164 H16F 0.9800 .
C164 H16G 0.9800 .
C164 H16H 0.9800 .
