# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_221110_221102h15_0m
_database_code_depnum_ccdc_archive 'CCDC 2241547'
loop_
_audit_author_name
_audit_author_address
Meng
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C88 H84 N4 O2 S4'
_chemical_formula_sum            'C89 H85 Cl3 N4 O2 S4'
_chemical_formula_weight         1477.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9896(13)
_cell_length_b                   21.2706(18)
_cell_length_c                   29.157(3)
_cell_angle_alpha                78.613(3)
_cell_angle_beta                 80.549(4)
_cell_angle_gamma                81.194(3)
_cell_volume                     7729.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.225
_cell_measurement_theta_min      3.024
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1077 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.7380.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            106195
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.907
_diffrn_reflns_theta_min         1.358
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           1.71
_diffrn_source_power             0.1195461
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20192
_reflns_number_total             28229
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'ZJBruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1947
_refine_ls_number_reflns         28229
_refine_ls_number_restraints     382
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.1323
_refine_ls_restrained_S_all      1.092
_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)+(0.1123P)²+65.2659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3242
_refine_ls_wR_factor_ref         0.3438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21A-C87A = C21A-H87C = C21A-H87D = C21A-C181
 1.5 with sigma of 0.02
 C181-C1A
 1.5 with sigma of 0.02
 C85-C173
 1.53 with sigma of 0.02
 Cl2-C159 \\sim Cl2A-C159
 with sigma of 0.02
 Cl3-C159 \\sim Cl3A-C159
 with sigma of 0.02
 C83-C85 \\sim C83A-C85
 with sigma of 0.04
 C151-C81 \\sim C151-C81A
 with sigma of 0.02
 C81-C43 \\sim C81A-C43A
 with sigma of 0.04
 C81-C83 \\sim C81A-C83A
 with sigma of 0.02
 C85-C43 \\sim C85-C43A
 with sigma of 0.02
 C83-C43 \\sim C83A-C43A
 with sigma of 0.02
 C151-C83 \\sim C151-C83A
 with sigma of 0.04
3. Rigid bond restraints
 C85, C173
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C5 \\sim C19 \\sim C75 \\sim C119 \\sim C11 \\sim C21 \\sim C87 \\sim C157
\\sim C169 \\sim C171 \\sim C175 \\sim C1A \\sim C11A \\sim C21A \\sim C87A
\\sim C179 \\sim C180 \\sim C181 \\sim C114: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C159 \\sim Cl1 \\sim Cl2 \\sim Cl3 \\sim Cl1A \\sim Cl2A \\sim Cl3A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C85 \\sim C151 \\sim C173 \\sim C177 \\sim C43 \\sim C81 \\sim C83 \\sim C43A
\\sim C81A \\sim C83A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(C21) = Uanis(C21A)
5. Others
 Sof(H5BC)=Sof(H5BD)=Sof(H19C)=Sof(H19D)=Sof(H75C)=Sof(H75D)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C11A)=Sof(H11G)=Sof(H11H)=Sof(C21A)=
 Sof(H21C)=Sof(H21D)=Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C179)=Sof(H17G)=
 Sof(H17H)=Sof(C180)=Sof(H18A)=Sof(H18B)=Sof(C181)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(H19A)=Sof(H19B)=Sof(H75A)=Sof(H75B)=Sof(C11)=
 Sof(H11E)=Sof(H11F)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C87)=Sof(H87A)=Sof(H87B)=
 Sof(C157)=Sof(H15C)=Sof(H15D)=Sof(C169)=Sof(H16H)=Sof(H16I)=Sof(H16J)=
 Sof(C171)=Sof(H17C)=Sof(H17D)=Sof(C175)=Sof(H17E)=Sof(H17F)=FVAR(1)
 Sof(H15L)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=1-FVAR(2)
 Sof(H159)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(2)
 Sof(H85C)=Sof(H85D)=Sof(H15G)=Sof(H15H)=Sof(C43A)=Sof(H43C)=Sof(H43D)=
 Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C83A)=Sof(H83C)=Sof(H83D)=1-FVAR(3)
 Sof(H85A)=Sof(H85B)=Sof(H15E)=Sof(H15F)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=Sof(C83)=Sof(H83A)=Sof(H83B)=FVAR(3)
 Fixed U11: C87A(0.126372)
 Fixed U22: C87A(0.11402)
 Fixed U33: C87A(0.1148)
 Fixed X: C21A(0.258841) C87A(0.35144)
 Fixed Y: C21A(1.13319) C87A(1.11855)
 Fixed Z: C21A(0.34901) C87A(0.31907)
6.a Ternary CH refined with riding coordinates:
 C165(H165), C159(H159), C159(H15L)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5AA,H5AB), C5(H5BC,H5BD), C7(H7A,H7B), C19(H19A,H19B), C19(H19C,H19D),
 C39(H39A,H39B), C41(H41A,H41B), C59(H59A,H59B), C61(H61A,H61B), C65(H65A,H65B),
  C75(H75A,H75B), C75(H75C,H75D), C79(H79A,H79B), C113(H11A,H11B), C119(H11C,
 H11D), C121(H12A,H12B), C123(H12C,H12D), C131(H13A,H13B), C133(H13C,H13D),
 C141(H14A,H14B), C147(H14C,H14D), C155(H15A,H15B), C161(H16A,H16B), C163(H16C,
 H16D), C176(H17A,H17B), C11(H11E,H11F), C21(H21A,H21B), C87(H87A,H87B),
 C157(H15C,H15D), C171(H17C,H17D), C175(H17E,H17F), C11A(H11G,H11H), C21A(H21C,
 H21D), C87A(H87C,H87D), C179(H17G,H17H), C180(H18A,H18B), C181(H18C,H18D),
 C9(H9A,H9B), C29(H29A,H29B), C37(H37A,H37B), C49(H49A,H49B), C51(H51A,H51B),
 C55(H55A,H55B), C67(H67A,H67B), C71(H71A,H71B), C77(H77A,H77B), C80(H80A,H80B),
  C85(H85A,H85B), C85(H85C,H85D), C107(H10A,H10B), C112(H11I,H11J), C125(H12E,
 H12F), C129(H12G,H12H), C134(H13E,H13F), C135(H13G,H13H), C137(H13I,H13J),
 C139(H13K,H13L), C143(H14E,H14F), C145(H14G,H14H), C149(H14I,H14J), C151(H15E,
 H15F), C151(H15G,H15H), C168(H16K,H16L), C173(H17I,H17J), C43(H43A,H43B),
 C81(H81A,H81B), C83(H83A,H83B), C43A(H43C,H43D), C81A(H81C,H81D), C83A(H83C,
 H83D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C15(H15), C25(H25), C27(H27), C31(H31), C35(H35), C47(H47),
 C57(H57), C66(H66), C90(H90), C91(H91), C96(H96), C103(H103), C117(H117),
 C127(H127), C148(H148), C152(H152), C158(H158), C166(H166), C172(H172),
 C174(H174), C12(H12), C17(H17), C23(H23), C32(H32), C64(H64), C68(H68),
 C69(H69), C70(H70), C73(H73), C74(H74), C84(H84), C89(H89), C93(H93),
 C109(H109), C111(H111), C114(H114), C115(H115), C120(H120), C126(H126),
 C136(H136), C144(H144), C156(H156)
6.d Idealised Me refined as rotating group:
 C167(H16E,H16F,H16G), C169(H16H,H16I,H16J), C1A(H1AA,H1AB,H1AC), C153(H15I,
 H15J,H15K), C177(H17K,H17L,H17M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl4 Cl 1.1048(3) 1.3731(2) 0.17943(14) 0.1226(14) Uani 1 1 d . . . . .
Cl5 Cl 1.2138(3) 1.3126(2) 0.2566(2) 0.147(2) Uani 1 1 d . . . . .
Cl6 Cl 1.0284(5) 1.4047(3) 0.2709(2) 0.170(2) Uani 1 1 d . . . . .
C165 C 1.1424(12) 1.3840(7) 0.2320(6) 0.112(5) Uani 1 1 d . . . . .
H165 H 1.187641 1.419756 0.225038 0.134 Uiso 1 1 calc R U . . .
S1 S 0.80378(16) 0.76325(7) 0.15982(6) 0.0350(4) Uani 1 1 d . . . . .
S2 S 0.71483(15) 0.93102(7) 0.21865(6) 0.0336(4) Uani 1 1 d . . . . .
S3 S 1.15897(16) 1.15104(8) 0.02940(6) 0.0367(4) Uani 1 1 d . . . . .
S4 S 1.05166(16) 1.32646(8) 0.07674(6) 0.0352(4) Uani 1 1 d . . . . .
O1 O 0.8410(5) 0.6343(2) 0.15675(19) 0.0458(14) Uani 1 1 d . . . . .
O2 O 1.0179(5) 1.4534(2) 0.0823(2) 0.0542(16) Uani 1 1 d . . . . .
N1 N 0.3742(7) 0.4972(4) 0.2453(4) 0.073(3) Uani 1 1 d . . . . .
N2 N 0.3772(7) 0.7026(3) 0.2063(3) 0.068(2) Uani 1 1 d . . . . .
N3 N 1.3619(6) 1.4319(3) -0.0936(2) 0.0473(17) Uani 1 1 d . . . . .
N4 N 1.3204(6) 1.6349(3) -0.1047(3) 0.0529(18) Uani 1 1 d . . . . .
C2 C 1.0917(7) 0.8345(4) 0.0767(3) 0.0460(19) Uani 1 1 d . . . . .
H2 H 1.060815 0.842866 0.048409 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6615(6) 0.6350(3) 0.1973(2) 0.0359(17) Uani 1 1 d . . . . .
C5 C 0.4318(10) 1.0144(6) 0.2453(5) 0.092(3) Uani 1 1 d . U . . .
H5AA H 0.382959 1.024271 0.221391 0.110 Uiso 0.635(10) 1 calc R U P A 1
H5AB H 0.502693 1.024108 0.229885 0.110 Uiso 0.635(10) 1 calc R U P A 1
H5BC H 0.356110 1.029074 0.243841 0.110 Uiso 0.365(10) 1 calc R U P A 2
H5BD H 0.463434 1.011028 0.212487 0.110 Uiso 0.365(10) 1 calc R U P A 2
C7 C 0.6664(6) 1.0613(4) 0.0514(3) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.625282 1.043943 0.081708 0.057 Uiso 1 1 calc R U . . .
H7B H 0.635205 1.050290 0.025653 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6384(6) 0.4585(3) 0.2141(3) 0.0366(17) Uani 1 1 d . . . . .
H13 H 0.569876 0.448434 0.227546 0.044 Uiso 1 1 calc R U . . .
C15 C 1.0048(7) 1.5994(4) 0.0730(3) 0.0451(19) Uani 1 1 d . . . . .
H15 H 0.958946 1.583762 0.100338 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4341(8) 0.9498(5) 0.2686(5) 0.075(3) Uani 1 1 d . U . . .
H19A H 0.369458 0.943981 0.291514 0.090 Uiso 0.635(10) 1 calc R U P A 1
H19B H 0.495771 0.937100 0.285868 0.090 Uiso 0.635(10) 1 calc R U P A 1
H19C H 0.436692 0.956612 0.301037 0.090 Uiso 0.365(10) 1 calc R U P A 2
H19D H 0.507770 0.934091 0.257263 0.090 Uiso 0.365(10) 1 calc R U P A 2
C25 C 1.0940(7) 0.8502(4) 0.1548(3) 0.047(2) Uani 1 1 d . . . . .
H25 H 1.062721 0.870078 0.181078 0.056 Uiso 1 1 calc R U . . .
C27 C 1.1454(6) 1.6452(3) -0.0057(3) 0.0402(18) Uani 1 1 d . . . . .
H27 H 1.193421 1.661329 -0.032088 0.048 Uiso 1 1 calc R U . . .
C31 C 1.1864(7) 0.8089(4) 0.1582(3) 0.052(2) Uani 1 1 d . . . . .
H31 H 1.218423 0.800914 0.186126 0.062 Uiso 1 1 calc R U . . .
C33 C 0.4251(7) 0.5378(4) 0.2333(3) 0.051(2) Uani 1 1 d . . . . .
C35 C 1.1846(7) 0.7928(4) 0.0798(3) 0.055(2) Uani 1 1 d . . . . .
H35 H 1.216749 0.772905 0.053674 0.065 Uiso 1 1 calc R U . . .
C39 C 1.6657(10) 0.9674(5) -0.1127(4) 0.077(3) Uani 1 1 d . . . . .
H39A H 1.689764 0.986741 -0.145761 0.093 Uiso 1 1 calc R U . . .
H39B H 1.727674 0.957262 -0.095600 0.093 Uiso 1 1 calc R U . . .
C41 C 1.5845(10) 1.0184(6) -0.0896(5) 0.089(4) Uani 1 1 d . . . . .
H41A H 1.525996 1.031880 -0.108724 0.107 Uiso 1 1 calc R U . . .
H41B H 1.554788 0.997545 -0.057748 0.107 Uiso 1 1 calc R U . . .
C45 C 1.2924(7) 1.5889(4) -0.0825(3) 0.0399(18) Uani 1 1 d . . . . .
C47 C 0.9191(8) 1.2563(4) 0.2426(3) 0.047(2) Uani 1 1 d . . . . .
H47 H 0.880629 1.291752 0.255785 0.057 Uiso 1 1 calc R U . . .
C53 C 0.4853(6) 0.5910(3) 0.2196(3) 0.0395(17) Uani 1 1 d . . . . .
C57 C 1.2309(8) 0.7798(4) 0.1211(3) 0.056(2) Uani 1 1 d . . . . .
H57 H 1.293704 0.750602 0.123275 0.067 Uiso 1 1 calc R U . . .
C59 C 1.2742(7) 1.2861(4) -0.0337(3) 0.0420(18) Uani 1 1 d . . . . .
H59A H 1.325080 1.315381 -0.031840 0.050 Uiso 1 1 calc R U . . .
H59B H 1.238256 1.305429 -0.061563 0.050 Uiso 1 1 calc R U . . .
C61 C 0.8210(7) 1.2107(3) 0.1201(3) 0.0417(18) Uani 1 1 d . . . . .
H61A H 0.765910 1.201624 0.147449 0.050 Uiso 1 1 calc R U . . .
H61B H 0.823844 1.257960 0.113498 0.050 Uiso 1 1 calc R U . . .
C63 C 0.4248(7) 0.6539(4) 0.2128(3) 0.048(2) Uani 1 1 d . . . . .
C65 C 0.7869(6) 1.1918(4) 0.0769(3) 0.0411(18) Uani 1 1 d . . . . .
H65A H 0.775198 1.231262 0.052914 0.049 Uiso 1 1 calc R U . . .
H65B H 0.844865 1.162519 0.062813 0.049 Uiso 1 1 calc R U . . .
C66 C 0.8691(6) 1.0610(3) 0.1653(2) 0.0293(15) Uani 1 1 d . . . . .
H66 H 0.818896 1.074601 0.190168 0.035 Uiso 1 1 calc R U . . .
C75 C 0.4570(8) 0.8408(5) 0.2436(4) 0.071(3) Uani 1 1 d . U . . .
H75A H 0.448127 0.818820 0.217802 0.086 Uiso 0.635(10) 1 calc R U P A 1
H75B H 0.398991 0.830847 0.269451 0.086 Uiso 0.635(10) 1 calc R U P A 1
H75C H 0.412981 0.807301 0.242131 0.086 Uiso 0.365(10) 1 calc R U P A 2
H75D H 0.472360 0.865869 0.211372 0.086 Uiso 0.365(10) 1 calc R U P A 2
C76 C 0.7988(6) 0.8402(3) 0.1715(3) 0.0346(17) Uani 1 1 d . . . . .
C78 C 0.8813(6) 0.9977(3) 0.1567(2) 0.0321(16) Uani 1 1 d . . . . .
C79 C 1.5480(9) 1.1299(5) -0.0676(4) 0.079(3) Uani 1 1 d . . . . .
H79A H 1.502302 1.110448 -0.039425 0.094 Uiso 1 1 calc R U . . .
H79B H 1.587552 1.159643 -0.057364 0.094 Uiso 1 1 calc R U . . .
C82 C 0.8231(6) 0.9432(3) 0.1766(2) 0.0315(15) Uani 1 1 d . . . . .
C86 C 0.9336(6) 1.1031(3) 0.1361(2) 0.0316(15) Uani 1 1 d . . . . .
C88 C 0.6923(6) 0.7502(3) 0.2020(3) 0.0349(16) Uani 1 1 d . . . . .
C90 C 1.0340(6) 1.1559(3) 0.2028(2) 0.0318(15) Uani 1 1 d . . . . .
H90 H 1.074330 1.121067 0.189435 0.038 Uiso 1 1 calc R U . . .
C91 C 1.0217(6) 1.0193(3) 0.0918(2) 0.0335(16) Uani 1 1 d . . . . .
H91 H 1.073984 1.005664 0.067652 0.040 Uiso 1 1 calc R U . . .
C95 C 1.1362(6) 1.5793(3) 0.0062(2) 0.0334(15) Uani 1 1 d . . . . .
C96 C 0.6371(6) 0.6947(3) 0.2107(2) 0.0334(16) Uani 1 1 d . . . . .
H96 H 0.570339 0.700175 0.229490 0.040 Uiso 1 1 calc R U . . .
C97 C 1.1480(6) 1.3422(3) 0.0276(2) 0.0342(16) Uani 1 1 d . . . . .
C98 C 0.9515(6) 1.1925(3) 0.1808(2) 0.0283(15) Uani 1 1 d . . . . .
C100 C 0.8605(6) 0.8925(3) 0.1534(3) 0.0357(17) Uani 1 1 d . . . . .
C101 C 1.0636(6) 1.5579(3) 0.0451(3) 0.0370(17) Uani 1 1 d . . . . .
C102 C 0.7185(6) 0.8535(3) 0.2063(3) 0.0328(16) Uani 1 1 d . . . . .
C103 C 0.7177(7) 0.4102(3) 0.2037(3) 0.0432(19) Uani 1 1 d . . . . .
H103 H 0.703466 0.366561 0.210723 0.052 Uiso 1 1 calc R U . . .
C104 C 0.6603(6) 0.5218(3) 0.2046(2) 0.0323(16) Uani 1 1 d . . . . .
C105 C 1.3159(6) 1.4734(3) -0.0761(3) 0.0372(17) Uani 1 1 d . . . . .
C106 C 0.6550(6) 0.8035(3) 0.2246(3) 0.0337(16) Uani 1 1 d . . . . .
C108 C 1.1942(6) 1.2859(3) 0.0088(2) 0.0350(16) Uani 1 1 d . . . . .
C110 C 0.7604(7) 0.5354(3) 0.1848(3) 0.0397(19) Uani 1 1 d . . . . .
C113 C 0.7815(7) 0.9551(4) 0.0628(3) 0.0445(19) Uani 1 1 d . . . . .
H11A H 0.749255 0.940629 0.038779 0.053 Uiso 1 1 calc R U . . .
H11B H 0.736686 0.944642 0.093488 0.053 Uiso 1 1 calc R U . . .
C117 C 1.0834(7) 1.6868(4) 0.0217(3) 0.0436(19) Uani 1 1 d . . . . .
H117 H 1.089235 1.731698 0.013594 0.052 Uiso 1 1 calc R U . . .
C118 C 0.9552(5) 0.9777(3) 0.1193(2) 0.0291(15) Uani 1 1 d . . . . .
C119 C 0.5619(6) 0.8082(4) 0.2624(3) 0.047(2) Uani 1 1 d . U . . .
H11C H 0.577539 0.833077 0.285177 0.056 Uiso 1 1 calc R U . . .
H11D H 0.551759 0.764082 0.279664 0.056 Uiso 1 1 calc R U . . .
C121 C 1.4184(7) 1.2321(4) -0.0859(3) 0.049(2) Uani 1 1 d . . . . .
H12A H 1.470873 1.257071 -0.079164 0.058 Uiso 1 1 calc R U . . .
H12B H 1.384235 1.258747 -0.112488 0.058 Uiso 1 1 calc R U . . .
C122 C 1.0092(6) 1.0821(3) 0.1008(2) 0.0341(16) Uani 1 1 d . . . . .
C123 C 1.3361(7) 1.2230(4) -0.0432(3) 0.047(2) Uani 1 1 d . . . . .
H12C H 1.370673 1.201748 -0.015293 0.057 Uiso 1 1 calc R U . . .
H12D H 1.287436 1.194084 -0.048049 0.057 Uiso 1 1 calc R U . . .
C127 C 1.0147(7) 1.6654(4) 0.0597(3) 0.046(2) Uani 1 1 d . . . . .
H127 H 0.972813 1.695389 0.077455 0.056 Uiso 1 1 calc R U . . .
C128 C 1.1438(6) 1.2333(3) 0.0344(2) 0.0355(16) Uani 1 1 d . . . . .
C130 C 1.0174(6) 1.1918(3) 0.0951(2) 0.0322(16) Uani 1 1 d . . . . .
C131 C 0.7785(7) 1.0287(4) 0.0502(3) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.813446 1.043988 0.072856 0.058 Uiso 1 1 calc R U . . .
H13B H 0.817458 1.040469 0.018191 0.058 Uiso 1 1 calc R U . . .
C132 C 1.1901(6) 1.5233(3) -0.0160(2) 0.0337(16) Uani 1 1 d . . . . .
C133 C 0.6563(7) 1.1356(4) 0.0460(3) 0.051(2) Uani 1 1 d . . . . .
H13C H 0.701758 1.152775 0.016895 0.061 Uiso 1 1 calc R U . . .
H13D H 0.582709 1.153794 0.042185 0.061 Uiso 1 1 calc R U . . .
C138 C 0.9407(6) 0.9103(3) 0.1122(2) 0.0356(17) Uani 1 1 d . . . . .
C140 C 1.1500(6) 1.4654(3) 0.0134(2) 0.0352(16) Uani 1 1 d . . . . .
C141 C 0.6870(6) 1.1586(4) 0.0883(3) 0.048(2) Uani 1 1 d . . . . .
H14A H 0.628068 1.188991 0.100436 0.057 Uiso 1 1 calc R U . . .
H14B H 0.697067 1.120793 0.113804 0.057 Uiso 1 1 calc R U . . .
C142 C 1.0442(6) 0.8638(3) 0.1137(3) 0.0361(17) Uani 1 1 d . . . . .
C147 C 1.4780(9) 1.1695(5) -0.1024(4) 0.068(3) Uani 1 1 d . . . . .
H14C H 1.426020 1.142629 -0.107086 0.081 Uiso 1 1 calc R U . . .
H14D H 1.521621 1.181407 -0.133242 0.081 Uiso 1 1 calc R U . . .
C148 C 0.9991(7) 1.2199(4) 0.2644(3) 0.0417(19) Uani 1 1 d . . . . .
H148 H 1.014359 1.228763 0.293038 0.050 Uiso 1 1 calc R U . . .
C150 C 1.2617(6) 1.5274(3) -0.0555(2) 0.0339(16) Uani 1 1 d . . . . .
C152 C 0.8176(7) 0.4239(3) 0.1832(3) 0.043(2) Uani 1 1 d . . . . .
H152 H 0.870046 0.389750 0.175663 0.052 Uiso 1 1 calc R U . . .
C154 C 1.0698(6) 1.4865(3) 0.0517(3) 0.0377(17) Uani 1 1 d . . . . .
C155 C 1.6950(8) 0.8573(5) -0.1369(4) 0.069(3) Uani 1 1 d . . . . .
H15A H 1.760355 0.846472 -0.122207 0.082 Uiso 1 1 calc R U . . .
H15B H 1.714406 0.877343 -0.170287 0.082 Uiso 1 1 calc R U . . .
C158 C 0.8425(7) 0.4873(3) 0.1734(3) 0.0412(18) Uani 1 1 d . . . . .
H158 H 0.911008 0.497379 0.159769 0.049 Uiso 1 1 calc R U . . .
C160 C 0.9285(6) 1.1764(3) 0.1345(2) 0.0318(15) Uani 1 1 d . . . . .
C161 C 1.6237(9) 0.9065(6) -0.1125(4) 0.078(3) Uani 1 1 d . . . . .
H16A H 1.558495 0.917535 -0.127433 0.093 Uiso 1 1 calc R U . . .
H16B H 1.603753 0.886308 -0.079258 0.093 Uiso 1 1 calc R U . . .
C162 C 0.5911(6) 0.5841(3) 0.2098(2) 0.0342(17) Uani 1 1 d . . . . .
C163 C 1.6276(11) 1.0753(6) -0.0853(5) 0.091(4) Uani 1 1 d . . . . .
H16C H 1.664509 1.093038 -0.116566 0.109 Uiso 1 1 calc R U . . .
H16D H 1.680794 1.062075 -0.063369 0.109 Uiso 1 1 calc R U . . .
C164 C 0.7638(7) 0.6068(3) 0.1766(2) 0.0358(17) Uani 1 1 d . . . . .
C166 C 0.8922(7) 1.2430(3) 0.2015(3) 0.0382(17) Uani 1 1 d . . . . .
H166 H 0.834283 1.267861 0.187677 0.046 Uiso 1 1 calc R U . . .
C167 C 1.6516(14) 0.7946(7) -0.1363(6) 0.126(6) Uani 1 1 d . . . . .
H16E H 1.597351 0.802849 -0.157228 0.189 Uiso 1 1 calc R U . . .
H16F H 1.620955 0.777681 -0.104071 0.189 Uiso 1 1 calc R U . . .
H16G H 1.708684 0.762912 -0.147300 0.189 Uiso 1 1 calc R U . . .
C170 C 1.0609(6) 1.1379(3) 0.0763(2) 0.0342(16) Uani 1 1 d . . . . .
C172 C 1.0577(7) 1.1698(4) 0.2440(3) 0.0400(17) Uani 1 1 d . . . . .
H172 H 1.114747 1.144788 0.258487 0.048 Uiso 1 1 calc R U . . .
C174 C 1.1800(6) 1.4037(3) 0.0058(3) 0.0361(17) Uani 1 1 d . . . . .
H174 H 1.234764 1.400911 -0.019915 0.043 Uiso 1 1 calc R U . . .
C176 C 0.8910(6) 0.9151(3) 0.0662(3) 0.0378(17) Uani 1 1 d . . . . .
H17A H 0.940550 0.933588 0.039208 0.045 Uiso 1 1 calc R U . . .
H17B H 0.885546 0.870580 0.062273 0.045 Uiso 1 1 calc R U . . .
C178 C 1.0663(6) 1.2463(3) 0.0716(2) 0.0335(16) Uani 1 1 d . . . . .
C11 C 0.364(2) 1.1224(11) 0.2804(8) 0.107(4) Uani 0.635(10) 1 d . U P A 1
H11E H 0.300294 1.131246 0.264382 0.129 Uiso 0.635(10) 1 calc R U P A 1
H11F H 0.422898 1.137730 0.256877 0.129 Uiso 0.635(10) 1 calc R U P A 1
C21 C 0.234(2) 1.1499(13) 0.3478(9) 0.119(4) Uani 0.635(10) 1 d . U P A 1
H21A H 0.184049 1.153760 0.325067 0.142 Uiso 0.635(10) 1 calc R U P A 1
H21B H 0.238789 1.105255 0.365971 0.142 Uiso 0.635(10) 1 calc R U P A 1
C87 C 0.346(2) 1.1623(13) 0.3198(9) 0.115(5) Uani 0.635(10) 1 d . U P A 1
H87A H 0.347261 1.208782 0.306457 0.137 Uiso 0.635(10) 1 calc R U P A 1
H87B H 0.400954 1.148274 0.340782 0.137 Uiso 0.635(10) 1 calc R U P A 1
C157 C 0.4418(10) 0.9059(6) 0.2271(5) 0.049(3) Uani 0.635(10) 1 d . U P A 1
H15C H 0.376117 0.916393 0.212527 0.059 Uiso 0.635(10) 1 calc R U P A 1
H15D H 0.500656 0.917553 0.202094 0.059 Uiso 0.635(10) 1 calc R U P A 1
C169 C 0.098(3) 1.1772(19) 0.4098(10) 0.127(9) Uani 0.635(10) 1 d . U P A 1
H16H H 0.052360 1.164628 0.390413 0.191 Uiso 0.635(10) 1 calc R U P A 1
H16I H 0.061573 1.214163 0.423901 0.191 Uiso 0.635(10) 1 calc R U P A 1
H16J H 0.114941 1.140828 0.434906 0.191 Uiso 0.635(10) 1 calc R U P A 1
C171 C 0.385(2) 1.0586(11) 0.2933(8) 0.098(4) Uani 0.635(10) 1 d . U P A 1
H17C H 0.320402 1.041685 0.311148 0.118 Uiso 0.635(10) 1 calc R U P A 1
H17D H 0.438709 1.049802 0.314968 0.118 Uiso 0.635(10) 1 calc R U P A 1
C175 C 0.195(2) 1.1951(13) 0.3802(9) 0.115(5) Uani 0.635(10) 1 d . U P A 1
H17E H 0.181412 1.239271 0.361945 0.138 Uiso 0.635(10) 1 calc R U P A 1
H17F H 0.248829 1.195336 0.400585 0.138 Uiso 0.635(10) 1 calc R U P A 1
C1A C 0.069(4) 1.196(3) 0.3954(15) 0.124(12) Uani 0.365(10) 1 d D U P A 2
H1AA H 0.089764 1.185032 0.427128 0.186 Uiso 0.365(10) 1 calc R U P A 2
H1AB H -0.002558 1.184975 0.396930 0.186 Uiso 0.365(10) 1 calc R U P A 2
H1AC H 0.070661 1.241790 0.383210 0.186 Uiso 0.365(10) 1 calc R U P A 2
C11A C 0.438(3) 1.086(2) 0.2939(15) 0.104(6) Uani 0.365(10) 1 d . U P A 2
H11G H 0.495312 1.110166 0.297380 0.125 Uiso 0.365(10) 1 calc R U P A 2
H11H H 0.448508 1.044735 0.315705 0.125 Uiso 0.365(10) 1 calc R U P A 2
C21A C 0.258841 1.133190 0.349010 0.119(4) Uani 0.365(10) 1 d D U P A 2
H21C H 0.287726 1.160446 0.366423 0.142 Uiso 0.365(10) 1 calc R U P A 2
H21D H 0.260373 1.090739 0.370368 0.142 Uiso 0.365(10) 1 calc R U P A 2
C87A C 0.351440 1.118549 0.319070 0.1184(19) Uani 0.365(10) 1 d D U P A 2
H87C H 0.393849 1.144137 0.331918 0.142 Uiso 0.365(10) 1 calc DR U P A 2
H87D H 0.328999 1.148562 0.290938 0.142 Uiso 0.365(10) 1 calc DR U P A 2
C179 C 0.393(2) 0.8898(14) 0.2802(11) 0.069(6) Uani 0.365(10) 1 d . U P A 2
H17G H 0.316948 0.896760 0.277272 0.083 Uiso 0.365(10) 1 calc R U P A 2
H17H H 0.401198 0.869755 0.313236 0.083 Uiso 0.365(10) 1 calc R U P A 2
C180 C 0.471(3) 1.0693(17) 0.2544(14) 0.091(5) Uani 0.365(10) 1 d . U P A 2
H18A H 0.549058 1.060027 0.251622 0.109 Uiso 0.365(10) 1 calc R U P A 2
H18B H 0.454634 1.106436 0.229239 0.109 Uiso 0.365(10) 1 calc R U P A 2
C181 C 0.1456(18) 1.156(2) 0.3624(15) 0.121(7) Uani 0.365(10) 1 d D U P A 2
H18C H 0.114973 1.114776 0.369426 0.145 Uiso 0.365(10) 1 calc R U P A 2
H18D H 0.125232 1.177370 0.331251 0.145 Uiso 0.365(10) 1 calc R U P A 2
S5 S 0.49170(12) 1.16804(7) 0.41767(5) 0.0236(3) Uani 1 1 d . . . . .
S6 S 0.38524(14) 1.34304(7) 0.46602(6) 0.0294(4) Uani 1 1 d . . . . .
S7 S 0.84133(12) 1.56212(7) 0.28366(5) 0.0224(3) Uani 1 1 d . . . . .
S8 S 0.74205(12) 1.73051(7) 0.34162(5) 0.0226(3) Uani 1 1 d . . . . .
O3 O 0.5066(4) 1.0414(2) 0.40899(18) 0.0385(12) Uani 1 1 d . . . . .
O4 O 0.7029(4) 1.8608(2) 0.34372(18) 0.0368(12) Uani 1 1 d . . . . .
N5 N 0.1698(6) 0.8721(3) 0.5912(2) 0.0475(17) Uani 1 1 d . . . . .
N6 N 0.1560(5) 1.0725(3) 0.5808(2) 0.0383(15) Uani 1 1 d . . . . .
N7 N 1.1748(5) 1.7975(3) 0.2821(3) 0.0511(18) Uani 1 1 d . . . . .
N8 N 1.1616(5) 2.0032(3) 0.2457(4) 0.073(3) Uani 1 1 d . . . . .
C1 C 0.8991(5) 1.6903(3) 0.2796(2) 0.0222(13) Uani 1 1 d . . . . .
C4 C 0.6675(5) 1.4966(3) 0.3420(2) 0.0211(12) Uani 1 1 d . . . . .
C6 C 0.8364(5) 1.6398(3) 0.2959(2) 0.0191(12) Uani 1 1 d . . . . .
C8 C 0.4789(5) 1.2483(3) 0.4228(2) 0.0228(13) Uani 1 1 d . . . . .
C9 C 1.4767(7) 1.4032(5) 0.0306(4) 0.057(2) Uani 1 1 d . . . . .
H9A H 1.439317 1.425230 0.003672 0.069 Uiso 1 1 calc R U . . .
H9B H 1.540257 1.424606 0.028504 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7289(5) 1.5507(3) 0.3237(2) 0.0208(12) Uani 1 1 d . . . . .
C12 C 0.6797(5) 1.4340(3) 0.3320(2) 0.0231(13) Uani 1 1 d . . . . .
H12 H 0.730790 1.421007 0.307313 0.028 Uiso 1 1 calc R U . . .
C14 C 0.8568(5) 1.7439(3) 0.3016(2) 0.0214(12) Uani 1 1 d . . . . .
C16 C 0.3711(5) 0.9195(3) 0.4830(2) 0.0223(13) Uani 1 1 d . . . . .
C17 C 0.5427(8) 1.2749(4) 0.2324(3) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.524496 1.265085 0.204612 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6140(5) 1.3919(3) 0.3598(2) 0.0224(13) Uani 1 1 d . . . . .
C20 C 0.1992(5) 1.0297(3) 0.5641(2) 0.0282(14) Uani 1 1 d . . . . .
C22 C 0.8825(5) 1.8603(3) 0.3049(2) 0.0205(12) Uani 1 1 d . . . . .
C23 C 0.4879(7) 1.3270(4) 0.2515(3) 0.0439(18) Uani 1 1 d . . . . .
H23 H 0.432445 1.353267 0.236678 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7509(5) 1.6537(3) 0.3302(2) 0.0195(12) Uani 1 1 d . . . . .
C26 C 0.6905(5) 1.6015(3) 0.3463(2) 0.0189(12) Uani 1 1 d . . . . .
C28 C 0.8810(5) 1.9742(3) 0.2969(2) 0.0246(13) Uani 1 1 d . . . . .
C29 C 1.1313(6) 1.6285(4) 0.1869(3) 0.0452(19) Uani 1 1 d . . . . .
H29A H 1.111885 1.660308 0.159032 0.054 Uiso 1 1 calc R U . . .
H29B H 1.189897 1.643137 0.198224 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4006(5) 1.2620(3) 0.4602(2) 0.0238(13) Uani 1 1 d . . . . .
C32 C 0.9084(5) 1.8005(3) 0.2928(2) 0.0222(13) Uani 1 1 d . . . . .
H32 H 0.975757 1.795417 0.274449 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3737(5) 1.0321(3) 0.4780(2) 0.0230(13) Uani 1 1 d . . . . .
C36 C 0.5346(5) 1.4130(3) 0.3956(2) 0.0231(13) Uani 1 1 d . . . . .
C37 C 0.8355(9) 1.3416(5) 0.4159(4) 0.072(3) Uani 1 1 d . . . . .
H37A H 0.812738 1.382552 0.395310 0.086 Uiso 1 1 calc R U . . .
H37B H 0.901525 1.321606 0.399430 0.086 Uiso 1 1 calc R U . . .
C38 C 0.4843(5) 1.3564(3) 0.4191(2) 0.0247(13) Uani 1 1 d . . . . .
C40 C 0.4482(5) 1.0094(3) 0.4389(2) 0.0279(14) Uani 1 1 d . . . . .
C42 C 0.7799(5) 1.9602(3) 0.3175(2) 0.0233(13) Uani 1 1 d . . . . .
C44 C 0.4436(5) 0.9390(3) 0.4431(2) 0.0265(14) Uani 1 1 d . . . . .
C46 C 0.5965(5) 1.3034(3) 0.3145(2) 0.0254(14) Uani 1 1 d . . . . .
C48 C 0.7779(5) 1.8893(3) 0.3253(2) 0.0282(14) Uani 1 1 d . . . . .
C49 C 0.7484(6) 1.5391(4) 0.4411(3) 0.0399(17) Uani 1 1 d . . . . .
H49A H 0.795207 1.545506 0.410534 0.048 Uiso 1 1 calc R U . . .
H49B H 0.779961 1.556671 0.463790 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6020(5) 1.5843(3) 0.3859(2) 0.0220(13) Uani 1 1 d . . . . .
C51 C 0.1583(6) 1.2257(4) 0.5129(3) 0.0415(18) Uani 1 1 d . . . . .
H51A H 0.144504 1.185514 0.504027 0.050 Uiso 1 1 calc R U . . .
H51B H 0.156654 1.260122 0.484613 0.050 Uiso 1 1 calc R U . . .
C52 C 0.2474(5) 0.9742(3) 0.5442(2) 0.0262(14) Uani 1 1 d . . . . .
C54 C 0.9484(5) 1.9128(3) 0.2912(2) 0.0216(13) Uani 1 1 d . . . . .
C55 C 1.0368(6) 1.6255(4) 0.2259(3) 0.0433(18) Uani 1 1 d . . . . .
H55A H 0.978268 1.612166 0.213705 0.052 Uiso 1 1 calc R U . . .
H55B H 1.056020 1.591511 0.252687 0.052 Uiso 1 1 calc R U . . .
C56 C 0.5284(5) 1.3033(3) 0.4000(2) 0.0246(13) Uani 1 1 d . . . . .
C58 C 0.3246(5) 0.9759(3) 0.5051(2) 0.0226(13) Uani 1 1 d . . . . .
C60 C 0.5913(5) 1.5169(3) 0.3784(2) 0.0219(13) Uani 1 1 d . . . . .
C62 C 0.4998(5) 1.6299(3) 0.3815(2) 0.0274(14) Uani 1 1 d . . . . .
C64 C 0.6493(6) 1.2518(3) 0.2948(2) 0.0328(16) Uani 1 1 d . . . . .
H64 H 0.704715 1.225187 0.309493 0.039 Uiso 1 1 calc R U . . .
C67 C 1.1665(6) 1.5633(4) 0.1730(3) 0.050(2) Uani 1 1 d . . . . .
H67A H 1.105766 1.547792 0.164011 0.060 Uiso 1 1 calc R U . . .
H67B H 1.188741 1.532419 0.200821 0.060 Uiso 1 1 calc R U . . .
C68 C 0.3559(5) 1.0932(3) 0.4879(2) 0.0253(13) Uani 1 1 d . . . . .
H68 H 0.306619 1.096312 0.515496 0.030 Uiso 1 1 calc R U . . .
C69 C 0.4354(7) 1.6537(5) 0.4192(3) 0.057(2) Uani 1 1 d . . . . .
H69 H 0.455032 1.641885 0.449985 0.068 Uiso 1 1 calc R U . . .
C70 C 0.5219(5) 1.4758(3) 0.4047(2) 0.0255(14) Uani 1 1 d . . . . .
H70 H 0.467884 1.489872 0.427999 0.031 Uiso 1 1 calc R U . . .
C71 C 1.2576(7) 1.5628(4) 0.1318(3) 0.054(2) Uani 1 1 d . . . . .
H71A H 1.317022 1.581328 0.139284 0.065 Uiso 1 1 calc R U . . .
H71B H 1.233971 1.589839 0.102763 0.065 Uiso 1 1 calc R U . . .
C72 C 0.3534(5) 1.2090(3) 0.4860(2) 0.0265(14) Uani 1 1 d . . . . .
C73 C 0.3434(7) 1.6943(5) 0.4120(4) 0.072(3) Uani 1 1 d . . . . .
H73 H 0.301553 1.710942 0.437873 0.087 Uiso 1 1 calc R U . . .
C74 C 0.3573(5) 0.8542(3) 0.4955(2) 0.0291(14) Uani 1 1 d . . . . .
H74 H 0.310660 0.839070 0.522716 0.035 Uiso 1 1 calc R U . . .
C77 C 0.7495(8) 1.4676(4) 0.4581(5) 0.073(3) Uani 1 1 d . . . . .
H77A H 0.712845 1.450063 0.437178 0.088 Uiso 1 1 calc R U . . .
H77B H 0.709204 1.460504 0.490218 0.088 Uiso 1 1 calc R U . . .
C80 C 0.9974(5) 1.6884(3) 0.2445(2) 0.0264(14) Uani 1 1 d . . . . .
H80A H 1.054391 1.699278 0.259185 0.032 Uiso 1 1 calc R U . . .
H80B H 0.985660 1.723092 0.217057 0.032 Uiso 1 1 calc R U . . .
C84 C 0.4966(6) 0.8969(3) 0.4151(3) 0.0350(16) Uani 1 1 d . . . . .
H84 H 0.542832 0.911706 0.387637 0.042 Uiso 1 1 calc R U . . .
C85 C -0.1640(16) 1.5352(10) 0.6019(8) 0.171(6) Uani 1 1 d D U . . .
H85A H -0.235207 1.533090 0.594772 0.205 Uiso 0.783(14) 1 calc R U P B 1
H85B H -0.112466 1.523825 0.574838 0.205 Uiso 0.783(14) 1 calc R U P B 1
H85C H -0.175236 1.543733 0.568314 0.205 Uiso 0.217(14) 1 calc R U P B 2
H85D H -0.088893 1.517226 0.601065 0.205 Uiso 0.217(14) 1 calc R U P B 2
C89 C 0.7212(6) 2.0711(3) 0.3187(3) 0.0383(17) Uani 1 1 d . . . . .
H89 H 0.667345 2.104634 0.326096 0.046 Uiso 1 1 calc R U . . .
C92 C 0.3928(5) 1.1533(3) 0.4670(2) 0.0261(14) Uani 1 1 d . . . . .
C93 C 0.6233(7) 1.2376(4) 0.2538(3) 0.046(2) Uani 1 1 d . . . . .
H93 H 0.661547 1.202111 0.240563 0.055 Uiso 1 1 calc R U . . .
C94 C 1.0551(5) 1.9068(3) 0.2774(3) 0.0317(15) Uani 1 1 d . . . . .
C99 C 1.1145(6) 1.9613(4) 0.2604(3) 0.045(2) Uani 1 1 d . . . . .
C107 C 0.7535(7) 1.2975(4) 0.4220(3) 0.0431(19) Uani 1 1 d . . . . .
H10A H 0.688801 1.316479 0.439984 0.052 Uiso 1 1 calc R U . . .
H10B H 0.778103 1.255830 0.441352 0.052 Uiso 1 1 calc R U . . .
C109 C 0.3705(6) 1.6870(4) 0.3314(3) 0.053(2) Uani 1 1 d . . . . .
H109 H 0.347759 1.697445 0.301105 0.064 Uiso 1 1 calc R U . . .
C111 C 0.4644(6) 1.6471(4) 0.3375(3) 0.045(2) Uani 1 1 d . . . . .
H111 H 0.505461 1.631194 0.311158 0.054 Uiso 1 1 calc R U . . .
C112 C 0.2667(6) 1.2152(3) 0.5277(2) 0.0316(16) Uani 1 1 d . . . . .
H11I H 0.273317 1.175360 0.551735 0.038 Uiso 1 1 calc R U . . .
H11J H 0.275819 1.251884 0.542225 0.038 Uiso 1 1 calc R U . . .
C114 C 0.4821(6) 0.8319(3) 0.4274(3) 0.0369(17) Uani 1 1 d . . . . .
H114 H 0.519172 0.801593 0.408730 0.044 Uiso 1 1 calc R U . . .
C115 C 0.3115(7) 1.7108(4) 0.3682(4) 0.056(2) Uani 1 1 d . . . . .
H115 H 0.248268 1.738879 0.363733 0.068 Uiso 1 1 calc R U . . .
C116 C 0.6187(5) 1.3189(3) 0.3609(2) 0.0216(13) Uani 1 1 d . . . . .
C120 C 0.5145(6) 1.3406(3) 0.2925(3) 0.0348(16) Uani 1 1 d . . . . .
H120 H 0.475837 1.375895 0.305802 0.042 Uiso 1 1 calc R U . . .
C124 C 0.2068(6) 0.9162(3) 0.5695(2) 0.0339(16) Uani 1 1 d . . . . .
C125 C 0.0660(7) 1.3128(4) 0.5604(3) 0.051(2) Uani 1 1 d . . . . .
H12E H 0.065945 1.342980 0.529854 0.061 Uiso 1 1 calc R U . . .
H12F H 0.129946 1.316143 0.573666 0.061 Uiso 1 1 calc R U . . .
C126 C 0.9016(6) 2.0383(3) 0.2873(3) 0.0343(16) Uani 1 1 d . . . . .
H126 H 0.969529 2.049014 0.273434 0.041 Uiso 1 1 calc R U . . .
C129 C 0.0690(6) 1.2450(4) 0.5522(3) 0.0461(19) Uani 1 1 d . . . . .
H12G H 0.000479 1.240351 0.543327 0.055 Uiso 1 1 calc R U . . .
H12H H 0.078183 1.214695 0.582069 0.055 Uiso 1 1 calc R U . . .
C134 C 0.7252(5) 1.2837(3) 0.3760(2) 0.0275(14) Uani 1 1 d . . . . .
H13E H 0.723931 1.236577 0.379520 0.033 Uiso 1 1 calc R U . . .
H13F H 0.782088 1.295809 0.350107 0.033 Uiso 1 1 calc R U . . .
C135 C 1.2945(8) 1.4923(5) 0.1234(4) 0.062(3) Uani 1 1 d . . . . .
H13G H 1.324057 1.467127 0.151652 0.075 Uiso 1 1 calc R U . . .
H13H H 1.232214 1.472676 0.120245 0.075 Uiso 1 1 calc R U . . .
C136 C 0.7006(6) 2.0075(3) 0.3282(3) 0.0328(16) Uani 1 1 d . . . . .
H136 H 0.632462 1.996946 0.341909 0.039 Uiso 1 1 calc R U . . .
C137 C 1.4066(9) 1.4134(4) 0.0756(4) 0.065(3) Uani 1 1 d . . . . .
H13I H 1.442883 1.390553 0.102613 0.078 Uiso 1 1 calc R U . . .
H13J H 1.341735 1.393367 0.077286 0.078 Uiso 1 1 calc R U . . .
C139 C 1.3749(7) 1.4857(5) 0.0809(3) 0.057(2) Uani 1 1 d . . . . .
H13K H 1.438178 1.504512 0.083723 0.068 Uiso 1 1 calc R U . . .
H13L H 1.346035 1.510074 0.052213 0.068 Uiso 1 1 calc R U . . .
C143 C 0.8604(9) 1.4293(4) 0.4598(5) 0.076(3) Uani 1 1 d . . . . .
H14E H 0.907875 1.446192 0.431336 0.091 Uiso 1 1 calc R U . . .
H14F H 0.888512 1.435906 0.487835 0.091 Uiso 1 1 calc R U . . .
C144 C 0.4133(5) 0.8121(3) 0.4670(3) 0.0328(16) Uani 1 1 d . . . . .
H144 H 0.403868 0.767652 0.475141 0.039 Uiso 1 1 calc R U . . .
C145 C 1.5103(8) 1.3360(5) 0.0250(4) 0.063(3) Uani 1 1 d . . . . .
H14G H 1.446727 1.314478 0.027466 0.076 Uiso 1 1 calc R U . . .
H14H H 1.548355 1.314114 0.051743 0.076 Uiso 1 1 calc R U . . .
C146 C 1.1214(5) 1.8455(3) 0.2797(3) 0.0354(16) Uani 1 1 d . . . . .
C149 C 0.8588(12) 1.3573(5) 0.4621(5) 0.099(5) Uani 1 1 d . . . . .
H14I H 0.804706 1.341799 0.488213 0.119 Uiso 1 1 calc R U . . .
H14J H 0.927898 1.333866 0.469190 0.119 Uiso 1 1 calc R U . . .
C151 C -0.0319(8) 1.3323(5) 0.5944(4) 0.071(3) Uani 1 1 d D U . . .
H15E H -0.095273 1.334574 0.579130 0.085 Uiso 0.783(14) 1 calc R U P B 1
H15F H -0.037053 1.298460 0.623098 0.085 Uiso 0.783(14) 1 calc R U P B 1
H15G H -0.023367 1.311029 0.627242 0.085 Uiso 0.217(14) 1 calc R U P B 2
H15H H -0.095000 1.318917 0.585995 0.085 Uiso 0.217(14) 1 calc R U P B 2
C153 C 1.5794(8) 1.3256(5) -0.0201(4) 0.069(3) Uani 1 1 d . . . . .
H15I H 1.544946 1.349143 -0.047049 0.103 Uiso 1 1 calc R U . . .
H15J H 1.591617 1.279358 -0.021528 0.103 Uiso 1 1 calc R U . . .
H15K H 1.646876 1.341515 -0.021200 0.103 Uiso 1 1 calc R U . . .
C156 C 0.8216(6) 2.0856(3) 0.2983(3) 0.0355(17) Uani 1 1 d . . . . .
H156 H 0.835103 2.129393 0.291765 0.043 Uiso 1 1 calc R U . . .
C168 C 0.6430(6) 1.5799(3) 0.4341(2) 0.0306(15) Uani 1 1 d . . . . .
H16K H 0.648283 1.624319 0.438201 0.037 Uiso 1 1 calc R U . . .
H16L H 0.589285 1.562384 0.459684 0.037 Uiso 1 1 calc R U . . .
C173 C -0.1552(19) 1.6080(11) 0.6078(9) 0.185(7) Uani 1 1 d D U . . .
H17I H -0.091729 1.611002 0.621618 0.222 Uiso 1 1 calc R U . . .
H17J H -0.158433 1.639331 0.577944 0.222 Uiso 1 1 calc R U . . .
C177 C -0.249(2) 1.6142(16) 0.6402(9) 0.238(12) Uani 1 1 d . U . . .
H17K H -0.307534 1.634580 0.623003 0.358 Uiso 1 1 calc R U . . .
H17L H -0.240129 1.640988 0.662758 0.358 Uiso 1 1 calc R U . . .
H17M H -0.263581 1.571300 0.657355 0.358 Uiso 1 1 calc R U . . .
C43 C -0.1427(17) 1.4846(11) 0.6478(8) 0.138(6) Uani 0.783(14) 1 d D U P B 1
H43A H -0.076979 1.491778 0.657952 0.166 Uiso 0.783(14) 1 calc R U P B 1
H43B H -0.200995 1.491507 0.673476 0.166 Uiso 0.783(14) 1 calc R U P B 1
C81 C -0.0306(11) 1.3971(7) 0.6091(7) 0.082(4) Uani 0.783(14) 1 d D U P B 1
H81A H -0.020278 1.430617 0.580475 0.098 Uiso 0.783(14) 1 calc R U P B 1
H81B H 0.029363 1.394019 0.626802 0.098 Uiso 0.783(14) 1 calc R U P B 1
C83 C -0.1331(11) 1.4175(8) 0.6400(7) 0.092(4) Uani 0.783(14) 1 d D U P B 1
H83A H -0.193489 1.412541 0.624818 0.110 Uiso 0.783(14) 1 calc R U P B 1
H83B H -0.136788 1.388151 0.670998 0.110 Uiso 0.783(14) 1 calc R U P B 1
C43A C -0.216(4) 1.4693(19) 0.619(2) 0.120(7) Uani 0.217(14) 1 d D U P B 2
H43C H -0.203527 1.449428 0.651823 0.144 Uiso 0.217(14) 1 calc R U P B 2
H43D H -0.292611 1.476751 0.617814 0.144 Uiso 0.217(14) 1 calc R U P B 2
C81A C -0.044(3) 1.4064(11) 0.590(3) 0.083(7) Uani 0.217(14) 1 d D U P B 2
H81C H 0.001546 1.426062 0.562473 0.099 Uiso 0.217(14) 1 calc R U P B 2
H81D H -0.026169 1.418201 0.619026 0.099 Uiso 0.217(14) 1 calc R U P B 2
C83A C -0.161(3) 1.4293(19) 0.585(2) 0.103(7) Uani 0.217(14) 1 d D U P B 2
H83C H -0.166062 1.454011 0.553197 0.124 Uiso 0.217(14) 1 calc R U P B 2
H83D H -0.198390 1.390837 0.589110 0.124 Uiso 0.217(14) 1 calc R U P B 2
C159 C 1.0885(10) 0.9155(6) 0.4197(5) 0.098(4) Uani 1 1 d D U . . .
H159 H 1.026269 0.903137 0.409009 0.117 Uiso 0.803(10) 1 calc R U P C 1
H15L H 1.025807 0.917183 0.403450 0.117 Uiso 0.197(10) 1 calc R U P C 2
Cl1 Cl 1.0901(7) 0.9981(3) 0.3994(5) 0.216(5) Uani 0.803(10) 1 d . U P C 1
Cl2 Cl 1.2032(8) 0.8751(5) 0.3901(4) 0.122(3) Uani 0.803(10) 1 d D U P C 1
Cl3 Cl 1.0753(4) 0.8935(4) 0.47919(16) 0.119(2) Uani 0.803(10) 1 d D U P C 1
Cl1A Cl 1.195(4) 0.9030(19) 0.3894(17) 0.124(10) Uani 0.197(10) 1 d . U P C 2
Cl2A Cl 1.107(2) 0.8444(16) 0.4682(12) 0.180(10) Uani 0.197(10) 1 d D U P C 2
Cl3A Cl 1.082(2) 0.9749(14) 0.4521(12) 0.149(9) Uani 0.197(10) 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl4 C165 1.751(16) . ?
Cl5 C165 1.743(14) . ?
Cl6 C165 1.767(17) . ?
C165 H165 1.0000 . ?
S1 C76 1.726(6) . ?
S1 C88 1.757(8) . ?
S2 C82 1.723(8) . ?
S2 C102 1.748(6) . ?
S3 C128 1.763(7) . ?
S3 C170 1.719(8) . ?
S4 C97 1.754(8) . ?
S4 C178 1.720(7) . ?
O1 C164 1.241(9) . ?
O2 C154 1.203(9) . ?
N1 C33 1.134(11) . ?
N2 C63 1.120(10) . ?
N3 C105 1.146(9) . ?
N4 C45 1.135(10) . ?
C2 H2 0.9500 . ?
C2 C35 1.389(12) . ?
C2 C142 1.364(10) . ?
C3 C96 1.378(9) . ?
C3 C162 1.476(10) . ?
C3 C164 1.457(11) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C19 1.404(16) . ?
C5 C171 1.81(2) . ?
C5 C180 1.43(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C131 1.512(11) . ?
C7 C133 1.545(11) . ?
C13 H13 0.9500 . ?
C13 C103 1.380(11) . ?
C13 C104 1.384(9) . ?
C15 H15 0.9500 . ?
C15 C101 1.377(10) . ?
C15 C127 1.400(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C157 1.654(17) . ?
C19 C179 1.42(3) . ?
C25 H25 0.9500 . ?
C25 C31 1.380(12) . ?
C25 C142 1.415(11) . ?
C27 H27 0.9500 . ?
C27 C95 1.395(10) . ?
C27 C117 1.385(11) . ?
C31 H31 0.9500 . ?
C31 C57 1.353(12) . ?
C33 C53 1.429(11) . ?
C35 H35 0.9500 . ?
C35 C57 1.394(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C41 1.564(15) . ?
C39 C161 1.479(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C163 1.444(16) . ?
C45 C150 1.463(10) . ?
C47 H47 0.9500 . ?
C47 C148 1.363(12) . ?
C47 C166 1.392(11) . ?
C53 C63 1.439(11) . ?
C53 C162 1.347(11) . ?
C57 H57 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C108 1.480(11) . ?
C59 C123 1.506(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C65 1.544(10) . ?
C61 C160 1.555(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C141 1.529(11) . ?
C66 H66 0.9500 . ?
C66 C78 1.399(9) . ?
C66 C86 1.387(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 C119 1.564(12) . ?
C75 C157 1.368(17) . ?
C75 C179 1.67(3) . ?
C76 C100 1.435(10) . ?
C76 C102 1.369(11) . ?
C78 C82 1.454(10) . ?
C78 C118 1.417(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C147 1.515(16) . ?
C79 C163 1.540(15) . ?
C82 C100 1.368(9) . ?
C86 C122 1.393(10) . ?
C86 C160 1.542(8) . ?
C88 C96 1.433(10) . ?
C88 C106 1.407(9) . ?
C90 H90 0.9500 . ?
C90 C98 1.393(10) . ?
C90 C172 1.385(10) . ?
C91 H91 0.9500 . ?
C91 C118 1.378(10) . ?
C91 C122 1.391(9) . ?
C95 C101 1.398(10) . ?
C95 C132 1.494(10) . ?
C96 H96 0.9500 . ?
C97 C108 1.423(10) . ?
C97 C174 1.429(10) . ?
C98 C160 1.542(9) . ?
C98 C166 1.401(9) . ?
C100 C138 1.484(11) . ?
C101 C154 1.484(9) . ?
C102 C106 1.412(10) . ?
C103 H103 0.9500 . ?
C103 C152 1.386(12) . ?
C104 C110 1.383(11) . ?
C104 C162 1.502(10) . ?
C105 C150 1.437(10) . ?
C106 C119 1.501(11) . ?
C108 C128 1.405(10) . ?
C110 C158 1.405(11) . ?
C110 C164 1.497(9) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C131 1.531(11) . ?
C113 C176 1.549(11) . ?
C117 H117 0.9500 . ?
C117 C127 1.352(12) . ?
C118 C138 1.532(9) . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C123 1.504(11) . ?
C121 C147 1.556(12) . ?
C122 C170 1.457(10) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C127 H127 0.9500 . ?
C128 C178 1.392(10) . ?
C130 C160 1.514(10) . ?
C130 C170 1.372(9) . ?
C130 C178 1.409(10) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C140 1.467(10) . ?
C132 C150 1.353(10) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C133 C141 1.543(12) . ?
C138 C142 1.543(10) . ?
C138 C176 1.561(10) . ?
C140 C154 1.485(10) . ?
C140 C174 1.362(10) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C147 H14C 0.9900 . ?
C147 H14D 0.9900 . ?
C148 H148 0.9500 . ?
C148 C172 1.386(11) . ?
C152 H152 0.9500 . ?
C152 C158 1.399(10) . ?
C155 H15A 0.9900 . ?
C155 H15B 0.9900 . ?
C155 C161 1.498(14) . ?
C155 C167 1.520(16) . ?
C158 H158 0.9500 . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C163 H16C 0.9900 . ?
C163 H16D 0.9900 . ?
C166 H166 0.9500 . ?
C167 H16E 0.9800 . ?
C167 H16F 0.9800 . ?
C167 H16G 0.9800 . ?
C172 H172 0.9500 . ?
C174 H174 0.9500 . ?
C176 H17A 0.9900 . ?
C176 H17B 0.9900 . ?
C11 H11E 0.9900 . ?
C11 H11F 0.9900 . ?
C11 C87 1.53(3) . ?
C11 C171 1.33(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C87 1.57(3) . ?
C21 C175 1.46(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C157 H15C 0.9900 . ?
C157 H15D 0.9900 . ?
C169 H16H 0.9800 . ?
C169 H16I 0.9800 . ?
C169 H16J 0.9800 . ?
C169 C175 1.46(4) . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C175 H17E 0.9900 . ?
C175 H17F 0.9900 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C181 1.54(2) . ?
C11A H11G 0.9900 . ?
C11A H11H 0.9900 . ?
C11A C87A 1.40(4) . ?
C11A C180 1.26(5) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C87A 1.39774(12) . ?
C21A C181 1.491(19) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C179 H17G 0.9900 . ?
C179 H17H 0.9900 . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C181 H18C 0.9900 . ?
C181 H18D 0.9900 . ?
S5 C8 1.723(6) . ?
S5 C92 1.778(6) . ?
S6 C30 1.743(6) . ?
S6 C38 1.728(6) . ?
S7 C6 1.748(6) . ?
S7 C10 1.729(6) . ?
S8 C14 1.758(6) . ?
S8 C24 1.714(6) . ?
O3 C40 1.226(8) . ?
O4 C48 1.219(8) . ?
N5 C124 1.147(9) . ?
N6 C20 1.145(8) . ?
N7 C146 1.140(9) . ?
N8 C99 1.132(10) . ?
C1 C6 1.408(8) . ?
C1 C14 1.412(8) . ?
C1 C80 1.500(8) . ?
C4 C10 1.464(8) . ?
C4 C12 1.400(8) . ?
C4 C60 1.413(8) . ?
C6 C24 1.404(8) . ?
C8 C30 1.407(8) . ?
C8 C56 1.416(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C137 1.503(13) . ?
C9 C145 1.463(12) . ?
C10 C26 1.363(8) . ?
C12 H12 0.9500 . ?
C12 C18 1.380(8) . ?
C14 C32 1.426(8) . ?
C16 C44 1.407(9) . ?
C16 C58 1.475(8) . ?
C16 C74 1.397(8) . ?
C17 H17 0.9500 . ?
C17 C23 1.383(12) . ?
C17 C93 1.371(13) . ?
C18 C36 1.429(8) . ?
C18 C116 1.539(8) . ?
C20 C52 1.431(9) . ?
C22 C32 1.367(8) . ?
C22 C48 1.483(9) . ?
C22 C54 1.463(8) . ?
C23 H23 0.9500 . ?
C23 C120 1.391(11) . ?
C24 C26 1.418(8) . ?
C26 C50 1.521(8) . ?
C28 C42 1.401(9) . ?
C28 C54 1.481(8) . ?
C28 C126 1.393(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C55 1.529(11) . ?
C29 C67 1.506(10) . ?
C30 C72 1.392(8) . ?
C32 H32 0.9500 . ?
C34 C40 1.477(9) . ?
C34 C58 1.468(8) . ?
C34 C68 1.363(8) . ?
C36 C38 1.455(8) . ?
C36 C70 1.393(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C107 1.491(12) . ?
C37 C149 1.536(14) . ?
C38 C56 1.364(9) . ?
C40 C44 1.488(8) . ?
C42 C48 1.483(8) . ?
C42 C136 1.369(9) . ?
C44 C84 1.363(9) . ?
C46 C64 1.376(9) . ?
C46 C116 1.537(9) . ?
C46 C120 1.392(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C77 1.502(11) . ?
C49 C168 1.525(10) . ?
C50 C60 1.522(8) . ?
C50 C62 1.527(9) . ?
C50 C168 1.564(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C112 1.511(11) . ?
C51 C129 1.558(11) . ?
C52 C58 1.387(9) . ?
C52 C124 1.434(9) . ?
C54 C94 1.372(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C80 1.528(9) . ?
C56 C116 1.522(8) . ?
C60 C70 1.382(8) . ?
C62 C69 1.396(10) . ?
C62 C111 1.395(11) . ?
C64 H64 0.9500 . ?
C64 C93 1.393(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C71 1.543(11) . ?
C68 H68 0.9500 . ?
C68 C92 1.421(9) . ?
C69 H69 0.9500 . ?
C69 C73 1.383(13) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C135 1.559(12) . ?
C72 C92 1.398(9) . ?
C72 C112 1.526(8) . ?
C73 H73 0.9500 . ?
C73 C115 1.371(15) . ?
C74 H74 0.9500 . ?
C74 C144 1.384(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C143 1.545(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C84 H84 0.9500 . ?
C84 C114 1.392(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C85 C173 1.615(17) . ?
C85 C43 1.58(3) . ?
C85 C43A 1.60(3) . ?
C89 H89 0.9500 . ?
C89 C136 1.384(9) . ?
C89 C156 1.395(10) . ?
C93 H93 0.9500 . ?
C94 C99 1.453(10) . ?
C94 C146 1.444(9) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C107 C134 1.539(10) . ?
C109 H109 0.9500 . ?
C109 C111 1.391(11) . ?
C109 C115 1.350(13) . ?
C111 H111 0.9500 . ?
C112 H11I 0.9900 . ?
C112 H11J 0.9900 . ?
C114 H114 0.9500 . ?
C114 C144 1.375(10) . ?
C115 H115 0.9500 . ?
C116 C134 1.556(9) . ?
C120 H120 0.9500 . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C125 C129 1.500(12) . ?
C125 C151 1.537(13) . ?
C126 H126 0.9500 . ?
C126 C156 1.377(10) . ?
C129 H12G 0.9900 . ?
C129 H12H 0.9900 . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
C135 C139 1.498(12) . ?
C136 H136 0.9500 . ?
C137 H13I 0.9900 . ?
C137 H13J 0.9900 . ?
C137 C139 1.561(12) . ?
C139 H13K 0.9900 . ?
C139 H13L 0.9900 . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C143 C149 1.523(13) . ?
C144 H144 0.9500 . ?
C145 H14G 0.9900 . ?
C145 H14H 0.9900 . ?
C145 C153 1.501(14) . ?
C149 H14I 0.9900 . ?
C149 H14J 0.9900 . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 H15G 0.9900 . ?
C151 H15H 0.9900 . ?
C151 C81 1.525(15) . ?
C151 C81A 1.54(2) . ?
C153 H15I 0.9800 . ?
C153 H15J 0.9800 . ?
C153 H15K 0.9800 . ?
C156 H156 0.9500 . ?
C168 H16K 0.9900 . ?
C168 H16L 0.9900 . ?
C173 H17I 0.9900 . ?
C173 H17J 0.9900 . ?
C173 C177 1.42(3) . ?
C177 H17K 0.9800 . ?
C177 H17L 0.9800 . ?
C177 H17M 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C83 1.47(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C83 1.535(19) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C83A 1.45(3) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C83A 1.55(3) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C159 H159 1.0000 . ?
C159 H15L 1.0000 . ?
C159 Cl1 1.742(15) . ?
C159 Cl2 1.784(14) . ?
C159 Cl3 1.692(15) . ?
C159 Cl1A 1.53(5) . ?
C159 Cl2A 1.87(2) . ?
C159 Cl3A 1.703(19) . ?

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
Cl4 C165 Cl6 108.9(8) . . ?
Cl4 C165 H165 109.4 . . ?
Cl5 C165 Cl4 108.8(9) . . ?
Cl5 C165 Cl6 110.9(10) . . ?
Cl5 C165 H165 109.4 . . ?
Cl6 C165 H165 109.4 . . ?
C76 S1 C88 90.3(3) . . ?
C82 S2 C102 89.6(3) . . ?
C170 S3 C128 89.7(3) . . ?
C178 S4 C97 90.7(3) . . ?
C35 C2 H2 119.5 . . ?
C142 C2 H2 119.5 . . ?
C142 C2 C35 121.0(8) . . ?
C96 C3 C162 124.0(7) . . ?
C96 C3 C164 127.1(7) . . ?
C164 C3 C162 108.0(6) . . ?
H5AA C5 H5AB 109.2 . . ?
H5BC C5 H5BD 105.5 . . ?
C19 C5 H5AA 111.3 . . ?
C19 C5 H5AB 111.3 . . ?
C19 C5 H5BC 104.0 . . ?
C19 C5 H5BD 104.0 . . ?
C19 C5 C171 102.3(13) . . ?
C19 C5 C180 132.8(18) . . ?
C171 C5 H5AA 111.3 . . ?
C171 C5 H5AB 111.3 . . ?
C180 C5 H5BC 104.0 . . ?
C180 C5 H5BD 104.0 . . ?
H7A C7 H7B 107.7 . . ?
C131 C7 H7A 108.8 . . ?
C131 C7 H7B 108.8 . . ?
C131 C7 C133 113.8(7) . . ?
C133 C7 H7A 108.8 . . ?
C133 C7 H7B 108.8 . . ?
C103 C13 H13 120.5 . . ?
C103 C13 C104 119.0(7) . . ?
C104 C13 H13 120.5 . . ?
C101 C15 H15 121.1 . . ?
C101 C15 C127 117.9(8) . . ?
C127 C15 H15 121.1 . . ?
C5 C19 H19A 110.5 . . ?
C5 C19 H19B 110.5 . . ?
C5 C19 H19C 98.7 . . ?
C5 C19 H19D 98.7 . . ?
C5 C19 C157 106.2(11) . . ?
C5 C19 C179 151.6(15) . . ?
H19A C19 H19B 108.7 . . ?
H19C C19 H19D 103.9 . . ?
C157 C19 H19A 110.5 . . ?
C157 C19 H19B 110.5 . . ?
C179 C19 H19C 98.7 . . ?
C179 C19 H19D 98.7 . . ?
C31 C25 H25 118.9 . . ?
C31 C25 C142 122.2(8) . . ?
C142 C25 H25 118.9 . . ?
C95 C27 H27 120.6 . . ?
C117 C27 H27 120.6 . . ?
C117 C27 C95 118.8(7) . . ?
C25 C31 H31 120.4 . . ?
C57 C31 C25 119.3(9) . . ?
C57 C31 H31 120.4 . . ?
N1 C33 C53 177.1(10) . . ?
C2 C35 H35 119.8 . . ?
C2 C35 C57 120.3(8) . . ?
C57 C35 H35 119.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C39 H39A 108.8 . . ?
C41 C39 H39B 108.8 . . ?
C161 C39 H39A 108.8 . . ?
C161 C39 H39B 108.8 . . ?
C161 C39 C41 114.0(10) . . ?
C39 C41 H41A 108.7 . . ?
C39 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C163 C41 C39 114.4(11) . . ?
C163 C41 H41A 108.7 . . ?
C163 C41 H41B 108.7 . . ?
N4 C45 C150 176.5(9) . . ?
C148 C47 H47 119.1 . . ?
C148 C47 C166 121.8(7) . . ?
C166 C47 H47 119.1 . . ?
C33 C53 C63 115.3(7) . . ?
C162 C53 C33 123.5(7) . . ?
C162 C53 C63 121.0(7) . . ?
C31 C57 C35 120.1(8) . . ?
C31 C57 H57 120.0 . . ?
C35 C57 H57 120.0 . . ?
H59A C59 H59B 107.0 . . ?
C108 C59 H59A 107.6 . . ?
C108 C59 H59B 107.6 . . ?
C108 C59 C123 118.9(6) . . ?
C123 C59 H59A 107.6 . . ?
C123 C59 H59B 107.6 . . ?
H61A C61 H61B 107.4 . . ?
C65 C61 H61A 108.2 . . ?
C65 C61 H61B 108.2 . . ?
C65 C61 C160 116.2(6) . . ?
C160 C61 H61A 108.2 . . ?
C160 C61 H61B 108.2 . . ?
N2 C63 C53 177.9(10) . . ?
C61 C65 H65A 108.7 . . ?
C61 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C141 C65 C61 114.0(7) . . ?
C141 C65 H65A 108.7 . . ?
C141 C65 H65B 108.7 . . ?
C78 C66 H66 121.5 . . ?
C86 C66 H66 121.5 . . ?
C86 C66 C78 117.1(6) . . ?
H75A C75 H75B 106.8 . . ?
H75C C75 H75D 108.3 . . ?
C119 C75 H75A 107.1 . . ?
C119 C75 H75B 107.1 . . ?
C119 C75 H75C 110.0 . . ?
C119 C75 H75D 110.0 . . ?
C119 C75 C179 108.6(12) . . ?
C157 C75 H75A 107.1 . . ?
C157 C75 H75B 107.1 . . ?
C157 C75 C119 120.7(10) . . ?
C179 C75 H75C 110.0 . . ?
C179 C75 H75D 110.0 . . ?
C100 C76 S1 134.4(6) . . ?
C102 C76 S1 112.1(5) . . ?
C102 C76 C100 113.4(6) . . ?
C66 C78 C82 132.5(7) . . ?
C66 C78 C118 121.5(6) . . ?
C118 C78 C82 105.7(6) . . ?
H79A C79 H79B 107.3 . . ?
C147 C79 H79A 108.1 . . ?
C147 C79 H79B 108.1 . . ?
C147 C79 C163 116.7(11) . . ?
C163 C79 H79A 108.1 . . ?
C163 C79 H79B 108.1 . . ?
C78 C82 S2 134.5(5) . . ?
C100 C82 S2 114.9(6) . . ?
C100 C82 C78 110.4(7) . . ?
C66 C86 C122 120.8(6) . . ?
C66 C86 C160 127.5(6) . . ?
C122 C86 C160 111.5(6) . . ?
C96 C88 S1 125.6(5) . . ?
C106 C88 S1 112.6(5) . . ?
C106 C88 C96 121.5(7) . . ?
C98 C90 H90 119.7 . . ?
C172 C90 H90 119.7 . . ?
C172 C90 C98 120.5(6) . . ?
C118 C91 H91 121.4 . . ?
C118 C91 C122 117.2(6) . . ?
C122 C91 H91 121.4 . . ?
C27 C95 C101 118.6(7) . . ?
C27 C95 C132 131.7(7) . . ?
C101 C95 C132 109.7(6) . . ?
C3 C96 C88 132.7(8) . . ?
C3 C96 H96 113.6 . . ?
C88 C96 H96 113.6 . . ?
C108 C97 S4 113.4(5) . . ?
C108 C97 C174 119.9(7) . . ?
C174 C97 S4 126.7(5) . . ?
C90 C98 C160 119.2(6) . . ?
C90 C98 C166 118.8(6) . . ?
C166 C98 C160 122.1(6) . . ?
C76 C100 C138 137.1(6) . . ?
C82 C100 C76 110.0(7) . . ?
C82 C100 C138 112.0(6) . . ?
C15 C101 C95 122.1(7) . . ?
C15 C101 C154 128.7(7) . . ?
C95 C101 C154 109.0(6) . . ?
C76 C102 S2 112.0(5) . . ?
C76 C102 C106 115.2(6) . . ?
C106 C102 S2 132.7(6) . . ?
C13 C103 H103 119.3 . . ?
C13 C103 C152 121.5(7) . . ?
C152 C103 H103 119.3 . . ?
C13 C104 C162 131.4(7) . . ?
C110 C104 C13 119.5(7) . . ?
C110 C104 C162 109.0(6) . . ?
N3 C105 C150 177.3(9) . . ?
C88 C106 C102 109.7(7) . . ?
C88 C106 C119 126.2(7) . . ?
C102 C106 C119 124.1(6) . . ?
C97 C108 C59 124.4(6) . . ?
C128 C108 C59 127.1(6) . . ?
C128 C108 C97 108.3(7) . . ?
C104 C110 C158 122.9(7) . . ?
C104 C110 C164 109.6(6) . . ?
C158 C110 C164 127.5(8) . . ?
H11A C113 H11B 107.3 . . ?
C131 C113 H11A 108.1 . . ?
C131 C113 H11B 108.1 . . ?
C131 C113 C176 116.9(7) . . ?
C176 C113 H11A 108.1 . . ?
C176 C113 H11B 108.1 . . ?
C27 C117 H117 118.9 . . ?
C127 C117 C27 122.1(7) . . ?
C127 C117 H117 118.9 . . ?
C78 C118 C138 111.2(6) . . ?
C91 C118 C78 120.7(6) . . ?
C91 C118 C138 127.8(6) . . ?
C75 C119 H11C 108.7 . . ?
C75 C119 H11D 108.7 . . ?
C106 C119 C75 114.3(7) . . ?
C106 C119 H11C 108.7 . . ?
C106 C119 H11D 108.7 . . ?
H11C C119 H11D 107.6 . . ?
H12A C121 H12B 107.4 . . ?
C123 C121 H12A 108.2 . . ?
C123 C121 H12B 108.2 . . ?
C123 C121 C147 116.3(8) . . ?
C147 C121 H12A 108.2 . . ?
C147 C121 H12B 108.2 . . ?
C86 C122 C170 106.8(6) . . ?
C91 C122 C86 122.5(7) . . ?
C91 C122 C170 130.5(7) . . ?
C59 C123 H12C 109.2 . . ?
C59 C123 H12D 109.2 . . ?
C121 C123 C59 112.1(7) . . ?
C121 C123 H12C 109.2 . . ?
C121 C123 H12D 109.2 . . ?
H12C C123 H12D 107.9 . . ?
C15 C127 H127 119.8 . . ?
C117 C127 C15 120.4(7) . . ?
C117 C127 H127 119.8 . . ?
C108 C128 S3 132.6(6) . . ?
C178 C128 S3 111.1(5) . . ?
C178 C128 C108 116.3(6) . . ?
C170 C130 C160 111.1(6) . . ?
C170 C130 C178 111.1(7) . . ?
C178 C130 C160 137.8(6) . . ?
C7 C131 C113 110.9(7) . . ?
C7 C131 H13A 109.5 . . ?
C7 C131 H13B 109.5 . . ?
C113 C131 H13A 109.5 . . ?
C113 C131 H13B 109.5 . . ?
H13A C131 H13B 108.0 . . ?
C140 C132 C95 106.4(6) . . ?
C150 C132 C95 125.0(6) . . ?
C150 C132 C140 128.6(6) . . ?
C7 C133 H13C 108.9 . . ?
C7 C133 H13D 108.9 . . ?
H13C C133 H13D 107.7 . . ?
C141 C133 C7 113.4(7) . . ?
C141 C133 H13C 108.9 . . ?
C141 C133 H13D 108.9 . . ?
C100 C138 C118 100.2(5) . . ?
C100 C138 C142 112.4(6) . . ?
C100 C138 C176 108.3(6) . . ?
C118 C138 C142 111.6(6) . . ?
C118 C138 C176 110.3(5) . . ?
C142 C138 C176 113.2(6) . . ?
C132 C140 C154 107.9(6) . . ?
C174 C140 C132 125.5(7) . . ?
C174 C140 C154 126.6(7) . . ?
C65 C141 C133 114.4(7) . . ?
C65 C141 H14A 108.7 . . ?
C65 C141 H14B 108.7 . . ?
C133 C141 H14A 108.7 . . ?
C133 C141 H14B 108.7 . . ?
H14A C141 H14B 107.6 . . ?
C2 C142 C25 117.2(7) . . ?
C2 C142 C138 123.0(7) . . ?
C25 C142 C138 119.8(6) . . ?
C79 C147 C121 113.1(8) . . ?
C79 C147 H14C 109.0 . . ?
C79 C147 H14D 109.0 . . ?
C121 C147 H14C 109.0 . . ?
C121 C147 H14D 109.0 . . ?
H14C C147 H14D 107.8 . . ?
C47 C148 H148 120.5 . . ?
C47 C148 C172 119.0(7) . . ?
C172 C148 H148 120.5 . . ?
C105 C150 C45 111.9(6) . . ?
C132 C150 C45 123.0(6) . . ?
C132 C150 C105 125.1(7) . . ?
C103 C152 H152 119.5 . . ?
C103 C152 C158 121.0(7) . . ?
C158 C152 H152 119.5 . . ?
O2 C154 C101 125.4(7) . . ?
O2 C154 C140 127.8(7) . . ?
C101 C154 C140 106.8(6) . . ?
H15A C155 H15B 107.3 . . ?
C161 C155 H15A 108.2 . . ?
C161 C155 H15B 108.2 . . ?
C161 C155 C167 116.5(10) . . ?
C167 C155 H15A 108.2 . . ?
C167 C155 H15B 108.2 . . ?
C110 C158 H158 121.9 . . ?
C152 C158 C110 116.1(8) . . ?
C152 C158 H158 121.9 . . ?
C86 C160 C61 109.2(6) . . ?
C98 C160 C61 113.1(6) . . ?
C98 C160 C86 112.5(5) . . ?
C130 C160 C61 111.0(6) . . ?
C130 C160 C86 100.0(5) . . ?
C130 C160 C98 110.3(6) . . ?
C39 C161 C155 116.8(10) . . ?
C39 C161 H16A 108.1 . . ?
C39 C161 H16B 108.1 . . ?
C155 C161 H16A 108.1 . . ?
C155 C161 H16B 108.1 . . ?
H16A C161 H16B 107.3 . . ?
C3 C162 C104 105.8(6) . . ?
C53 C162 C3 128.3(6) . . ?
C53 C162 C104 125.6(6) . . ?
C41 C163 C79 116.0(11) . . ?
C41 C163 H16C 108.3 . . ?
C41 C163 H16D 108.3 . . ?
C79 C163 H16C 108.3 . . ?
C79 C163 H16D 108.3 . . ?
H16C C163 H16D 107.4 . . ?
O1 C164 C3 128.7(6) . . ?
O1 C164 C110 124.9(7) . . ?
C3 C164 C110 106.4(6) . . ?
C47 C166 C98 119.3(7) . . ?
C47 C166 H166 120.4 . . ?
C98 C166 H166 120.4 . . ?
C155 C167 H16E 109.5 . . ?
C155 C167 H16F 109.5 . . ?
C155 C167 H16G 109.5 . . ?
H16E C167 H16F 109.5 . . ?
H16E C167 H16G 109.5 . . ?
H16F C167 H16G 109.5 . . ?
C122 C170 S3 134.8(5) . . ?
C130 C170 S3 114.7(5) . . ?
C130 C170 C122 110.5(6) . . ?
C90 C172 C148 120.6(7) . . ?
C90 C172 H172 119.7 . . ?
C148 C172 H172 119.7 . . ?
C97 C174 H174 112.6 . . ?
C140 C174 C97 134.7(7) . . ?
C140 C174 H174 112.6 . . ?
C113 C176 C138 117.9(6) . . ?
C113 C176 H17A 107.8 . . ?
C113 C176 H17B 107.8 . . ?
C138 C176 H17A 107.8 . . ?
C138 C176 H17B 107.8 . . ?
H17A C176 H17B 107.2 . . ?
C128 C178 S4 111.3(5) . . ?
C128 C178 C130 113.3(6) . . ?
C130 C178 S4 135.3(6) . . ?
H11E C11 H11F 107.3 . . ?
C87 C11 H11E 108.2 . . ?
C87 C11 H11F 108.2 . . ?
C171 C11 H11E 108.2 . . ?
C171 C11 H11F 108.2 . . ?
C171 C11 C87 117(2) . . ?
H21A C21 H21B 107.8 . . ?
C87 C21 H21A 109.1 . . ?
C87 C21 H21B 109.1 . . ?
C175 C21 H21A 109.1 . . ?
C175 C21 H21B 109.1 . . ?
C175 C21 C87 113(2) . . ?
C11 C87 C21 106(2) . . ?
C11 C87 H87A 110.6 . . ?
C11 C87 H87B 110.6 . . ?
C21 C87 H87A 110.6 . . ?
C21 C87 H87B 110.6 . . ?
H87A C87 H87B 108.8 . . ?
C19 C157 H15C 108.9 . . ?
C19 C157 H15D 108.9 . . ?
C75 C157 C19 113.2(11) . . ?
C75 C157 H15C 108.9 . . ?
C75 C157 H15D 108.9 . . ?
H15C C157 H15D 107.7 . . ?
H16H C169 H16I 109.5 . . ?
H16H C169 H16J 109.5 . . ?
H16I C169 H16J 109.5 . . ?
C175 C169 H16H 109.5 . . ?
C175 C169 H16I 109.5 . . ?
C175 C169 H16J 109.5 . . ?
C5 C171 H17C 108.4 . . ?
C5 C171 H17D 108.4 . . ?
C11 C171 C5 115.3(19) . . ?
C11 C171 H17C 108.4 . . ?
C11 C171 H17D 108.4 . . ?
H17C C171 H17D 107.5 . . ?
C21 C175 C169 111(3) . . ?
C21 C175 H17E 109.4 . . ?
C21 C175 H17F 109.4 . . ?
C169 C175 H17E 109.4 . . ?
C169 C175 H17F 109.4 . . ?
H17E C175 H17F 108.0 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C181 C1A H1AA 109.5 . . ?
C181 C1A H1AB 109.5 . . ?
C181 C1A H1AC 109.5 . . ?
H11G C11A H11H 104.5 . . ?
C87A C11A H11G 101.1 . . ?
C87A C11A H11H 101.1 . . ?
C180 C11A H11G 101.1 . . ?
C180 C11A H11H 101.1 . . ?
C180 C11A C87A 143(4) . . ?
H21C C21A H21D 103.5 . . ?
C87A C21A H21C 97.0 . . ?
C87A C21A H21D 97.0 . . ?
C87A C21A C181 157.3(17) . . ?
C181 C21A H21C 97.0 . . ?
C181 C21A H21D 97.0 . . ?
C11A C87A H87C 94.9 . . ?
C11A C87A H87D 94.9 . . ?
C21A C87A C11A 164(2) . . ?
C21A C87A H87C 94.9 . . ?
C21A C87A H87D 94.9 . . ?
H87C C87A H87D 103.2 . . ?
C19 C179 C75 109.4(19) . . ?
C19 C179 H17G 109.8 . . ?
C19 C179 H17H 109.8 . . ?
C75 C179 H17G 109.8 . . ?
C75 C179 H17H 109.8 . . ?
H17G C179 H17H 108.2 . . ?
C5 C180 H18A 108.1 . . ?
C5 C180 H18B 108.1 . . ?
C11A C180 C5 117(4) . . ?
C11A C180 H18A 108.1 . . ?
C11A C180 H18B 108.1 . . ?
H18A C180 H18B 107.3 . . ?
C1A C181 H18C 101.0 . . ?
C1A C181 H18D 101.0 . . ?
C21A C181 C1A 144(4) . . ?
C21A C181 H18C 101.0 . . ?
C21A C181 H18D 101.0 . . ?
H18C C181 H18D 104.5 . . ?
C8 S5 C92 90.6(3) . . ?
C38 S6 C30 89.1(3) . . ?
C10 S7 C6 89.8(3) . . ?
C24 S8 C14 90.4(3) . . ?
C6 C1 C14 110.0(5) . . ?
C6 C1 C80 125.9(5) . . ?
C14 C1 C80 124.0(5) . . ?
C12 C4 C10 131.7(6) . . ?
C12 C4 C60 122.3(5) . . ?
C60 C4 C10 105.8(5) . . ?
C1 C6 S7 134.4(5) . . ?
C24 C6 S7 111.6(4) . . ?
C24 C6 C1 114.0(5) . . ?
C30 C8 S5 111.3(4) . . ?
C30 C8 C56 112.2(5) . . ?
C56 C8 S5 136.5(5) . . ?
H9A C9 H9B 107.4 . . ?
C137 C9 H9A 108.3 . . ?
C137 C9 H9B 108.3 . . ?
C145 C9 H9A 108.3 . . ?
C145 C9 H9B 108.3 . . ?
C145 C9 C137 116.0(9) . . ?
C4 C10 S7 134.8(5) . . ?
C26 C10 S7 114.5(4) . . ?
C26 C10 C4 110.5(5) . . ?
C4 C12 H12 121.6 . . ?
C18 C12 C4 116.9(6) . . ?
C18 C12 H12 121.6 . . ?
C1 C14 S8 113.0(4) . . ?
C1 C14 C32 121.2(6) . . ?
C32 C14 S8 125.7(5) . . ?
C44 C16 C58 109.6(5) . . ?
C74 C16 C44 118.6(6) . . ?
C74 C16 C58 131.8(6) . . ?
C23 C17 H17 120.1 . . ?
C93 C17 H17 120.1 . . ?
C93 C17 C23 119.8(8) . . ?
C12 C18 C36 120.8(5) . . ?
C12 C18 C116 128.0(5) . . ?
C36 C18 C116 111.0(5) . . ?
N6 C20 C52 176.4(7) . . ?
C32 C22 C48 127.6(5) . . ?
C32 C22 C54 125.0(6) . . ?
C54 C22 C48 106.3(5) . . ?
C17 C23 H23 120.2 . . ?
C17 C23 C120 119.7(8) . . ?
C120 C23 H23 120.2 . . ?
C6 C24 S8 112.5(4) . . ?
C6 C24 C26 112.4(5) . . ?
C26 C24 S8 135.0(5) . . ?
C10 C26 C24 111.5(5) . . ?
C10 C26 C50 111.5(5) . . ?
C24 C26 C50 136.5(5) . . ?
C42 C28 C54 108.5(5) . . ?
C126 C28 C42 119.1(6) . . ?
C126 C28 C54 132.4(6) . . ?
H29A C29 H29B 108.1 . . ?
C55 C29 H29A 109.5 . . ?
C55 C29 H29B 109.5 . . ?
C67 C29 H29A 109.5 . . ?
C67 C29 H29B 109.5 . . ?
C67 C29 C55 110.7(7) . . ?
C8 C30 S6 112.3(4) . . ?
C72 C30 S6 132.6(5) . . ?
C72 C30 C8 115.0(5) . . ?
C14 C32 H32 112.9 . . ?
C22 C32 C14 134.1(6) . . ?
C22 C32 H32 112.9 . . ?
C58 C34 C40 107.0(5) . . ?
C68 C34 C40 126.5(6) . . ?
C68 C34 C58 126.4(6) . . ?
C18 C36 C38 106.2(5) . . ?
C70 C36 C18 121.8(5) . . ?
C70 C36 C38 131.8(6) . . ?
H37A C37 H37B 107.6 . . ?
C107 C37 H37A 108.6 . . ?
C107 C37 H37B 108.6 . . ?
C107 C37 C149 114.8(9) . . ?
C149 C37 H37A 108.6 . . ?
C149 C37 H37B 108.6 . . ?
C36 C38 S6 133.5(5) . . ?
C56 C38 S6 115.3(5) . . ?
C56 C38 C36 111.1(5) . . ?
O3 C40 C34 127.2(6) . . ?
O3 C40 C44 125.3(6) . . ?
C34 C40 C44 107.5(5) . . ?
C28 C42 C48 109.1(5) . . ?
C136 C42 C28 122.0(6) . . ?
C136 C42 C48 128.9(6) . . ?
C16 C44 C40 108.3(5) . . ?
C84 C44 C16 122.2(6) . . ?
C84 C44 C40 129.5(6) . . ?
C64 C46 C116 123.3(6) . . ?
C64 C46 C120 117.8(6) . . ?
C120 C46 C116 118.8(6) . . ?
O4 C48 C22 126.8(6) . . ?
O4 C48 C42 126.0(6) . . ?
C22 C48 C42 107.2(5) . . ?
H49A C49 H49B 107.1 . . ?
C77 C49 H49A 107.8 . . ?
C77 C49 H49B 107.8 . . ?
C77 C49 C168 118.2(7) . . ?
C168 C49 H49A 107.8 . . ?
C168 C49 H49B 107.8 . . ?
C26 C50 C60 99.8(5) . . ?
C26 C50 C62 113.6(5) . . ?
C26 C50 C168 108.2(5) . . ?
C60 C50 C62 111.8(5) . . ?
C60 C50 C168 109.8(5) . . ?
C62 C50 C168 112.8(5) . . ?
H51A C51 H51B 107.7 . . ?
C112 C51 H51A 108.9 . . ?
C112 C51 H51B 108.9 . . ?
C112 C51 C129 113.5(6) . . ?
C129 C51 H51A 108.9 . . ?
C129 C51 H51B 108.9 . . ?
C20 C52 C124 112.1(6) . . ?
C58 C52 C20 124.2(6) . . ?
C58 C52 C124 123.7(6) . . ?
C22 C54 C28 108.2(5) . . ?
C94 C54 C22 126.7(5) . . ?
C94 C54 C28 125.0(5) . . ?
C29 C55 H55A 108.4 . . ?
C29 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C80 C55 C29 115.3(6) . . ?
C80 C55 H55A 108.4 . . ?
C80 C55 H55B 108.4 . . ?
C8 C56 C116 137.5(5) . . ?
C38 C56 C8 111.0(5) . . ?
C38 C56 C116 111.5(5) . . ?
C34 C58 C16 107.6(5) . . ?
C52 C58 C16 124.6(5) . . ?
C52 C58 C34 127.8(6) . . ?
C4 C60 C50 112.2(5) . . ?
C70 C60 C4 120.9(5) . . ?
C70 C60 C50 126.8(5) . . ?
C69 C62 C50 124.5(7) . . ?
C111 C62 C50 118.7(6) . . ?
C111 C62 C69 116.7(7) . . ?
C46 C64 H64 119.3 . . ?
C46 C64 C93 121.5(7) . . ?
C93 C64 H64 119.3 . . ?
C29 C67 H67A 108.7 . . ?
C29 C67 H67B 108.7 . . ?
C29 C67 C71 114.1(7) . . ?
H67A C67 H67B 107.6 . . ?
C71 C67 H67A 108.7 . . ?
C71 C67 H67B 108.7 . . ?
C34 C68 H68 112.1 . . ?
C34 C68 C92 135.8(6) . . ?
C92 C68 H68 112.1 . . ?
C62 C69 H69 119.7 . . ?
C73 C69 C62 120.6(9) . . ?
C73 C69 H69 119.7 . . ?
C36 C70 H70 121.4 . . ?
C60 C70 C36 117.2(6) . . ?
C60 C70 H70 121.4 . . ?
C67 C71 H71A 109.7 . . ?
C67 C71 H71B 109.7 . . ?
C67 C71 C135 109.9(7) . . ?
H71A C71 H71B 108.2 . . ?
C135 C71 H71A 109.7 . . ?
C135 C71 H71B 109.7 . . ?
C30 C72 C92 111.0(5) . . ?
C30 C72 C112 122.0(5) . . ?
C92 C72 C112 126.9(6) . . ?
C69 C73 H73 119.5 . . ?
C115 C73 C69 121.1(8) . . ?
C115 C73 H73 119.5 . . ?
C16 C74 H74 120.9 . . ?
C144 C74 C16 118.2(6) . . ?
C144 C74 H74 120.9 . . ?
C49 C77 H77A 108.6 . . ?
C49 C77 H77B 108.6 . . ?
C49 C77 C143 114.7(8) . . ?
H77A C77 H77B 107.6 . . ?
C143 C77 H77A 108.6 . . ?
C143 C77 H77B 108.6 . . ?
C1 C80 C55 117.9(6) . . ?
C1 C80 H80A 107.8 . . ?
C1 C80 H80B 107.8 . . ?
C55 C80 H80A 107.8 . . ?
C55 C80 H80B 107.8 . . ?
H80A C80 H80B 107.2 . . ?
C44 C84 H84 120.5 . . ?
C44 C84 C114 119.0(6) . . ?
C114 C84 H84 120.5 . . ?
H85A C85 H85B 107.9 . . ?
H85C C85 H85D 104.0 . . ?
C173 C85 H85A 109.2 . . ?
C173 C85 H85B 109.2 . . ?
C173 C85 H85C 99.1 . . ?
C173 C85 H85D 99.1 . . ?
C43 C85 H85A 109.2 . . ?
C43 C85 H85B 109.2 . . ?
C43 C85 C173 112(2) . . ?
C43A C85 H85C 99.1 . . ?
C43A C85 H85D 99.1 . . ?
C43A C85 C173 150(2) . . ?
C136 C89 H89 120.2 . . ?
C136 C89 C156 119.6(6) . . ?
C156 C89 H89 120.2 . . ?
C68 C92 S5 127.1(5) . . ?
C72 C92 S5 112.1(5) . . ?
C72 C92 C68 120.7(6) . . ?
C17 C93 C64 120.1(7) . . ?
C17 C93 H93 120.0 . . ?
C64 C93 H93 120.0 . . ?
C54 C94 C99 123.8(6) . . ?
C54 C94 C146 123.8(6) . . ?
C146 C94 C99 112.4(6) . . ?
N8 C99 C94 177.7(10) . . ?
C37 C107 H10A 108.4 . . ?
C37 C107 H10B 108.4 . . ?
C37 C107 C134 115.5(7) . . ?
H10A C107 H10B 107.5 . . ?
C134 C107 H10A 108.4 . . ?
C134 C107 H10B 108.4 . . ?
C111 C109 H109 119.9 . . ?
C115 C109 H109 119.9 . . ?
C115 C109 C111 120.3(9) . . ?
C62 C111 H111 119.2 . . ?
C109 C111 C62 121.6(8) . . ?
C109 C111 H111 119.2 . . ?
C51 C112 C72 112.1(6) . . ?
C51 C112 H11I 109.2 . . ?
C51 C112 H11J 109.2 . . ?
C72 C112 H11I 109.2 . . ?
C72 C112 H11J 109.2 . . ?
H11I C112 H11J 107.9 . . ?
C84 C114 H114 120.4 . . ?
C144 C114 C84 119.2(6) . . ?
C144 C114 H114 120.4 . . ?
C73 C115 H115 120.2 . . ?
C109 C115 C73 119.6(8) . . ?
C109 C115 H115 120.2 . . ?
C18 C116 C134 109.5(5) . . ?
C46 C116 C18 112.8(5) . . ?
C46 C116 C134 113.2(5) . . ?
C56 C116 C18 100.1(5) . . ?
C56 C116 C46 109.9(5) . . ?
C56 C116 C134 110.6(5) . . ?
C23 C120 C46 121.3(7) . . ?
C23 C120 H120 119.4 . . ?
C46 C120 H120 119.4 . . ?
N5 C124 C52 175.9(7) . . ?
H12E C125 H12F 108.0 . . ?
C129 C125 H12E 109.3 . . ?
C129 C125 H12F 109.3 . . ?
C129 C125 C151 111.6(7) . . ?
C151 C125 H12E 109.3 . . ?
C151 C125 H12F 109.3 . . ?
C28 C126 H126 120.7 . . ?
C156 C126 C28 118.7(6) . . ?
C156 C126 H126 120.7 . . ?
C51 C129 H12G 108.8 . . ?
C51 C129 H12H 108.8 . . ?
C125 C129 C51 113.9(7) . . ?
C125 C129 H12G 108.8 . . ?
C125 C129 H12H 108.8 . . ?
H12G C129 H12H 107.7 . . ?
C107 C134 C116 116.2(6) . . ?
C107 C134 H13E 108.2 . . ?
C107 C134 H13F 108.2 . . ?
C116 C134 H13E 108.2 . . ?
C116 C134 H13F 108.2 . . ?
H13E C134 H13F 107.4 . . ?
C71 C135 H13G 108.4 . . ?
C71 C135 H13H 108.4 . . ?
H13G C135 H13H 107.5 . . ?
C139 C135 C71 115.4(8) . . ?
C139 C135 H13G 108.4 . . ?
C139 C135 H13H 108.4 . . ?
C42 C136 C89 118.9(6) . . ?
C42 C136 H136 120.5 . . ?
C89 C136 H136 120.5 . . ?
C9 C137 H13I 108.6 . . ?
C9 C137 H13J 108.6 . . ?
C9 C137 C139 114.5(8) . . ?
H13I C137 H13J 107.6 . . ?
C139 C137 H13I 108.6 . . ?
C139 C137 H13J 108.6 . . ?
C135 C139 C137 111.4(8) . . ?
C135 C139 H13K 109.4 . . ?
C135 C139 H13L 109.4 . . ?
C137 C139 H13K 109.4 . . ?
C137 C139 H13L 109.4 . . ?
H13K C139 H13L 108.0 . . ?
C77 C143 H14E 109.2 . . ?
C77 C143 H14F 109.2 . . ?
H14E C143 H14F 107.9 . . ?
C149 C143 C77 111.9(9) . . ?
C149 C143 H14E 109.2 . . ?
C149 C143 H14F 109.2 . . ?
C74 C144 H144 118.6 . . ?
C114 C144 C74 122.8(6) . . ?
C114 C144 H144 118.6 . . ?
C9 C145 H14G 108.2 . . ?
C9 C145 H14H 108.2 . . ?
C9 C145 C153 116.2(9) . . ?
H14G C145 H14H 107.4 . . ?
C153 C145 H14G 108.2 . . ?
C153 C145 H14H 108.2 . . ?
N7 C146 C94 178.6(8) . . ?
C37 C149 H14I 109.0 . . ?
C37 C149 H14J 109.0 . . ?
C143 C149 C37 112.8(8) . . ?
C143 C149 H14I 109.0 . . ?
C143 C149 H14J 109.0 . . ?
H14I C149 H14J 107.8 . . ?
C125 C151 H15E 108.9 . . ?
C125 C151 H15F 108.9 . . ?
C125 C151 H15G 110.1 . . ?
C125 C151 H15H 110.1 . . ?
C125 C151 C81A 108(2) . . ?
H15E C151 H15F 107.7 . . ?
H15G C151 H15H 108.4 . . ?
C81 C151 C125 113.3(10) . . ?
C81 C151 H15E 108.9 . . ?
C81 C151 H15F 108.9 . . ?
C81A C151 H15G 110.1 . . ?
C81A C151 H15H 110.1 . . ?
C145 C153 H15I 109.5 . . ?
C145 C153 H15J 109.5 . . ?
C145 C153 H15K 109.5 . . ?
H15I C153 H15J 109.5 . . ?
H15I C153 H15K 109.5 . . ?
H15J C153 H15K 109.5 . . ?
C89 C156 H156 119.1 . . ?
C126 C156 C89 121.8(6) . . ?
C126 C156 H156 119.1 . . ?
C49 C168 C50 117.3(5) . . ?
C49 C168 H16K 108.0 . . ?
C49 C168 H16L 108.0 . . ?
C50 C168 H16K 108.0 . . ?
C50 C168 H16L 108.0 . . ?
H16K C168 H16L 107.2 . . ?
C85 C173 H17I 112.6 . . ?
C85 C173 H17J 112.6 . . ?
H17I C173 H17J 110.1 . . ?
C177 C173 C85 96(2) . . ?
C177 C173 H17I 112.6 . . ?
C177 C173 H17J 112.6 . . ?
C173 C177 H17K 109.5 . . ?
C173 C177 H17L 109.5 . . ?
C173 C177 H17M 109.5 . . ?
H17K C177 H17L 109.5 . . ?
H17K C177 H17M 109.5 . . ?
H17L C177 H17M 109.5 . . ?
C85 C43 H43A 109.2 . . ?
C85 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C83 C43 C85 112(2) . . ?
C83 C43 H43A 109.2 . . ?
C83 C43 H43B 109.2 . . ?
C151 C81 H81A 109.2 . . ?
C151 C81 H81B 109.2 . . ?
C151 C81 C83 111.8(11) . . ?
H81A C81 H81B 107.9 . . ?
C83 C81 H81A 109.2 . . ?
C83 C81 H81B 109.2 . . ?
C43 C83 C81 113.3(15) . . ?
C43 C83 H83A 108.9 . . ?
C43 C83 H83B 108.9 . . ?
C81 C83 H83A 108.9 . . ?
C81 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C85 C43A H43C 111.2 . . ?
C85 C43A H43D 111.2 . . ?
H43C C43A H43D 109.2 . . ?
C83A C43A C85 103(3) . . ?
C83A C43A H43C 111.2 . . ?
C83A C43A H43D 111.2 . . ?
C151 C81A H81C 110.7 . . ?
C151 C81A H81D 110.7 . . ?
C151 C81A C83A 105(2) . . ?
H81C C81A H81D 108.8 . . ?
C83A C81A H81C 110.7 . . ?
C83A C81A H81D 110.7 . . ?
C43A C83A C81A 115(3) . . ?
C43A C83A H83C 108.6 . . ?
C43A C83A H83D 108.6 . . ?
C81A C83A H83C 108.6 . . ?
C81A C83A H83D 108.6 . . ?
H83C C83A H83D 107.5 . . ?
Cl1 C159 H159 107.1 . . ?
Cl1 C159 Cl2 107.1(8) . . ?
Cl2 C159 H159 107.1 . . ?
Cl3 C159 H159 107.1 . . ?
Cl3 C159 Cl1 114.6(9) . . ?
Cl3 C159 Cl2 113.4(8) . . ?
Cl1A C159 H15L 115.0 . . ?
Cl1A C159 Cl2A 97(2) . . ?
Cl1A C159 Cl3A 114(2) . . ?
Cl2A C159 H15L 115.0 . . ?
Cl3A C159 H15L 115.0 . . ?
Cl3A C159 Cl2A 98.0(18) . . ?

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
S1 C76 C100 C82 -178.1(6) . . . . ?
S1 C76 C100 C138 14.4(14) . . . . ?
S1 C76 C102 S2 179.1(3) . . . . ?
S1 C76 C102 C106 -1.7(8) . . . . ?
S1 C88 C96 C3 13.4(11) . . . . ?
S1 C88 C106 C102 0.6(7) . . . . ?
S1 C88 C106 C119 -179.8(6) . . . . ?
S2 C82 C100 C76 -1.1(8) . . . . ?
S2 C82 C100 C138 169.7(5) . . . . ?
S2 C102 C106 C88 179.7(6) . . . . ?
S2 C102 C106 C119 0.1(11) . . . . ?
S3 C128 C178 S4 179.7(4) . . . . ?
S3 C128 C178 C130 -1.6(8) . . . . ?
S4 C97 C108 C59 177.4(6) . . . . ?
S4 C97 C108 C128 3.0(8) . . . . ?
S4 C97 C174 C140 -1.4(13) . . . . ?
C2 C35 C57 C31 -1.2(14) . . . . ?
C5 C19 C157 C75 172.9(11) . . . . ?
C5 C19 C179 C75 95(3) . . . . ?
C7 C133 C141 C65 112.6(8) . . . . ?
C13 C103 C152 C158 1.6(12) . . . . ?
C13 C104 C110 C158 0.1(11) . . . . ?
C13 C104 C110 C164 178.3(6) . . . . ?
C13 C104 C162 C3 175.9(7) . . . . ?
C13 C104 C162 C53 -9.6(12) . . . . ?
C15 C101 C154 O2 4.6(14) . . . . ?
C15 C101 C154 C140 -176.3(8) . . . . ?
C19 C5 C171 C11 -173(2) . . . . ?
C19 C5 C180 C11A -59(4) . . . . ?
C25 C31 C57 C35 1.3(14) . . . . ?
C27 C95 C101 C15 -2.9(12) . . . . ?
C27 C95 C101 C154 -178.4(7) . . . . ?
C27 C95 C132 C140 178.2(8) . . . . ?
C27 C95 C132 C150 -1.7(13) . . . . ?
C27 C117 C127 C15 0.7(13) . . . . ?
C31 C25 C142 C2 -0.3(12) . . . . ?
C31 C25 C142 C138 179.8(7) . . . . ?
C33 C53 C162 C3 -177.2(8) . . . . ?
C33 C53 C162 C104 9.6(12) . . . . ?
C35 C2 C142 C25 0.5(12) . . . . ?
C35 C2 C142 C138 -179.7(7) . . . . ?
C39 C41 C163 C79 173.7(11) . . . . ?
C41 C39 C161 C155 176.1(11) . . . . ?
C47 C148 C172 C90 -1.5(11) . . . . ?
C59 C108 C128 S3 4.2(13) . . . . ?
C59 C108 C128 C178 -176.1(7) . . . . ?
C61 C65 C141 C133 -176.3(7) . . . . ?
C63 C53 C162 C3 8.1(12) . . . . ?
C63 C53 C162 C104 -165.1(7) . . . . ?
C65 C61 C160 C86 -47.8(8) . . . . ?
C65 C61 C160 C98 -173.9(6) . . . . ?
C65 C61 C160 C130 61.5(8) . . . . ?
C66 C78 C82 S2 0.4(12) . . . . ?
C66 C78 C82 C100 174.8(7) . . . . ?
C66 C78 C118 C91 3.5(10) . . . . ?
C66 C78 C118 C138 -170.7(6) . . . . ?
C66 C86 C122 C91 2.3(11) . . . . ?
C66 C86 C122 C170 178.8(6) . . . . ?
C66 C86 C160 C61 -62.4(9) . . . . ?
C66 C86 C160 C98 64.0(9) . . . . ?
C66 C86 C160 C130 -178.9(7) . . . . ?
C76 S1 C88 C96 173.5(6) . . . . ?
C76 S1 C88 C106 -1.2(5) . . . . ?
C76 C100 C138 C118 174.8(8) . . . . ?
C76 C100 C138 C142 -66.5(11) . . . . ?
C76 C100 C138 C176 59.3(11) . . . . ?
C76 C102 C106 C88 0.7(9) . . . . ?
C76 C102 C106 C119 -179.0(7) . . . . ?
C78 C66 C86 C122 -2.1(10) . . . . ?
C78 C66 C86 C160 172.9(6) . . . . ?
C78 C82 C100 C76 -176.7(6) . . . . ?
C78 C82 C100 C138 -5.9(8) . . . . ?
C78 C118 C138 C100 -6.8(7) . . . . ?
C78 C118 C138 C142 -126.1(6) . . . . ?
C78 C118 C138 C176 107.2(7) . . . . ?
C82 S2 C102 C76 -0.5(5) . . . . ?
C82 S2 C102 C106 -179.6(7) . . . . ?
C82 C78 C118 C91 178.1(6) . . . . ?
C82 C78 C118 C138 3.9(7) . . . . ?
C82 C100 C138 C118 7.6(8) . . . . ?
C82 C100 C138 C142 126.2(6) . . . . ?
C82 C100 C138 C176 -108.0(7) . . . . ?
C86 C66 C78 C82 -173.7(7) . . . . ?
C86 C66 C78 C118 -0.8(10) . . . . ?
C86 C122 C170 S3 -179.2(6) . . . . ?
C86 C122 C170 C130 -1.2(8) . . . . ?
C88 S1 C76 C100 -179.6(8) . . . . ?
C88 S1 C76 C102 1.6(6) . . . . ?
C88 C106 C119 C75 -94.4(9) . . . . ?
C90 C98 C160 C61 167.5(6) . . . . ?
C90 C98 C160 C86 43.1(9) . . . . ?
C90 C98 C160 C130 -67.6(7) . . . . ?
C90 C98 C166 C47 1.8(10) . . . . ?
C91 C118 C138 C100 179.5(7) . . . . ?
C91 C118 C138 C142 60.2(9) . . . . ?
C91 C118 C138 C176 -66.5(9) . . . . ?
C91 C122 C170 S3 -3.1(13) . . . . ?
C91 C122 C170 C130 174.9(7) . . . . ?
C95 C27 C117 C127 0.3(13) . . . . ?
C95 C101 C154 O2 179.6(8) . . . . ?
C95 C101 C154 C140 -1.3(9) . . . . ?
C95 C132 C140 C154 2.2(8) . . . . ?
C95 C132 C140 C174 -179.2(7) . . . . ?
C95 C132 C150 C45 -2.3(12) . . . . ?
C95 C132 C150 C105 178.1(7) . . . . ?
C96 C3 C162 C53 26.2(11) . . . . ?
C96 C3 C162 C104 -159.5(6) . . . . ?
C96 C3 C164 O1 -19.0(12) . . . . ?
C96 C3 C164 C110 159.8(7) . . . . ?
C96 C88 C106 C102 -174.4(6) . . . . ?
C96 C88 C106 C119 5.2(11) . . . . ?
C97 S4 C178 C128 1.5(6) . . . . ?
C97 S4 C178 C130 -176.8(8) . . . . ?
C97 C108 C128 S3 178.4(6) . . . . ?
C97 C108 C128 C178 -1.9(9) . . . . ?
C98 C90 C172 C148 0.7(11) . . . . ?
C100 C76 C102 S2 0.0(8) . . . . ?
C100 C76 C102 C106 179.3(6) . . . . ?
C100 C138 C142 C2 128.6(8) . . . . ?
C100 C138 C142 C25 -51.5(9) . . . . ?
C100 C138 C176 C113 48.9(8) . . . . ?
C101 C15 C127 C117 -2.7(13) . . . . ?
C101 C95 C132 C140 -3.0(8) . . . . ?
C101 C95 C132 C150 177.1(7) . . . . ?
C102 S2 C82 C78 175.2(7) . . . . ?
C102 S2 C82 C100 1.0(6) . . . . ?
C102 C76 C100 C82 0.7(9) . . . . ?
C102 C76 C100 C138 -166.8(8) . . . . ?
C102 C106 C119 C75 85.2(9) . . . . ?
C103 C13 C104 C110 0.5(11) . . . . ?
C103 C13 C104 C162 176.8(7) . . . . ?
C103 C152 C158 C110 -1.0(11) . . . . ?
C104 C13 C103 C152 -1.3(12) . . . . ?
C104 C110 C158 C152 0.1(11) . . . . ?
C104 C110 C164 O1 -175.6(7) . . . . ?
C104 C110 C164 C3 5.5(8) . . . . ?
C106 C88 C96 C3 -172.3(7) . . . . ?
C108 C59 C123 C121 -176.4(7) . . . . ?
C108 C97 C174 C140 177.1(8) . . . . ?
C108 C128 C178 S4 0.0(9) . . . . ?
C108 C128 C178 C130 178.7(6) . . . . ?
C110 C104 C162 C3 -7.4(7) . . . . ?
C110 C104 C162 C53 167.1(7) . . . . ?
C117 C27 C95 C101 0.7(11) . . . . ?
C117 C27 C95 C132 179.4(8) . . . . ?
C118 C78 C82 S2 -173.3(6) . . . . ?
C118 C78 C82 C100 1.1(8) . . . . ?
C118 C91 C122 C86 0.4(11) . . . . ?
C118 C91 C122 C170 -175.2(7) . . . . ?
C118 C138 C142 C2 -119.6(8) . . . . ?
C118 C138 C142 C25 60.2(9) . . . . ?
C118 C138 C176 C113 -59.9(9) . . . . ?
C119 C75 C157 C19 -66.9(14) . . . . ?
C119 C75 C179 C19 82.4(19) . . . . ?
C122 C86 C160 C61 113.0(7) . . . . ?
C122 C86 C160 C98 -120.6(7) . . . . ?
C122 C86 C160 C130 -3.6(7) . . . . ?
C122 C91 C118 C78 -3.2(10) . . . . ?
C122 C91 C118 C138 169.9(7) . . . . ?
C123 C59 C108 C97 165.0(7) . . . . ?
C123 C59 C108 C128 -21.6(12) . . . . ?
C123 C121 C147 C79 -67.3(11) . . . . ?
C127 C15 C101 C95 3.9(12) . . . . ?
C127 C15 C101 C154 178.4(8) . . . . ?
C128 S3 C170 C122 178.2(8) . . . . ?
C128 S3 C170 C130 0.4(6) . . . . ?
C131 C7 C133 C141 -67.2(10) . . . . ?
C131 C113 C176 C138 79.0(9) . . . . ?
C132 C95 C101 C15 178.1(7) . . . . ?
C132 C95 C101 C154 2.7(9) . . . . ?
C132 C140 C154 O2 178.4(8) . . . . ?
C132 C140 C154 C101 -0.6(8) . . . . ?
C132 C140 C174 C97 -175.8(8) . . . . ?
C133 C7 C131 C113 171.8(7) . . . . ?
C140 C132 C150 C45 177.9(7) . . . . ?
C140 C132 C150 C105 -1.8(13) . . . . ?
C142 C2 C35 C57 0.2(13) . . . . ?
C142 C25 C31 C57 -0.6(13) . . . . ?
C142 C138 C176 C113 174.2(6) . . . . ?
C147 C79 C163 C41 -74.2(15) . . . . ?
C147 C121 C123 C59 -173.0(8) . . . . ?
C148 C47 C166 C98 -2.7(12) . . . . ?
C150 C132 C140 C154 -178.0(7) . . . . ?
C150 C132 C140 C174 0.7(13) . . . . ?
C154 C140 C174 C97 2.6(14) . . . . ?
C158 C110 C164 O1 2.5(12) . . . . ?
C158 C110 C164 C3 -176.4(7) . . . . ?
C160 C61 C65 C141 116.0(8) . . . . ?
C160 C86 C122 C91 -173.4(6) . . . . ?
C160 C86 C122 C170 3.1(8) . . . . ?
C160 C98 C166 C47 -178.0(7) . . . . ?
C160 C130 C170 S3 177.2(5) . . . . ?
C160 C130 C170 C122 -1.1(8) . . . . ?
C160 C130 C178 S4 2.1(14) . . . . ?
C160 C130 C178 C128 -176.1(8) . . . . ?
C161 C39 C41 C163 174.1(12) . . . . ?
C162 C3 C96 C88 -178.9(7) . . . . ?
C162 C3 C164 O1 171.1(7) . . . . ?
C162 C3 C164 C110 -10.1(7) . . . . ?
C162 C104 C110 C158 -177.0(6) . . . . ?
C162 C104 C110 C164 1.2(8) . . . . ?
C163 C79 C147 C121 -167.2(9) . . . . ?
C164 C3 C96 C88 12.7(13) . . . . ?
C164 C3 C162 C53 -163.5(7) . . . . ?
C164 C3 C162 C104 10.8(7) . . . . ?
C164 C110 C158 C152 -177.7(7) . . . . ?
C166 C47 C148 C172 2.5(12) . . . . ?
C166 C98 C160 C61 -12.8(9) . . . . ?
C166 C98 C160 C86 -137.1(7) . . . . ?
C166 C98 C160 C130 112.1(7) . . . . ?
C167 C155 C161 C39 179.6(12) . . . . ?
C170 S3 C128 C108 -179.6(8) . . . . ?
C170 S3 C128 C178 0.7(6) . . . . ?
C170 C130 C160 C61 -112.4(7) . . . . ?
C170 C130 C160 C86 2.7(7) . . . . ?
C170 C130 C160 C98 121.4(6) . . . . ?
C170 C130 C178 S4 -179.9(6) . . . . ?
C170 C130 C178 C128 1.9(9) . . . . ?
C172 C90 C98 C160 178.9(6) . . . . ?
C172 C90 C98 C166 -0.9(10) . . . . ?
C174 C97 C108 C59 -1.3(11) . . . . ?
C174 C97 C108 C128 -175.7(7) . . . . ?
C174 C140 C154 O2 -0.2(14) . . . . ?
C174 C140 C154 C101 -179.3(7) . . . . ?
C176 C113 C131 C7 -176.1(7) . . . . ?
C176 C138 C142 C2 5.5(10) . . . . ?
C176 C138 C142 C25 -174.7(7) . . . . ?
C178 S4 C97 C108 -2.6(6) . . . . ?
C178 S4 C97 C174 176.0(7) . . . . ?
C178 C130 C160 C61 65.6(11) . . . . ?
C178 C130 C160 C86 -179.2(8) . . . . ?
C178 C130 C160 C98 -60.5(11) . . . . ?
C178 C130 C170 S3 -1.3(8) . . . . ?
C178 C130 C170 C122 -179.7(6) . . . . ?
C87 C11 C171 C5 -168.0(19) . . . . ?
C87 C21 C175 C169 -173(2) . . . . ?
C157 C75 C119 C106 -72.0(12) . . . . ?
C171 C5 C19 C157 163.8(10) . . . . ?
C171 C11 C87 C21 -73(3) . . . . ?
C175 C21 C87 C11 -167(2) . . . . ?
C87A C11A C180 C5 -77(8) . . . . ?
C87A C21A C181 C1A -139(5) . . . . ?
C179 C75 C119 C106 -138.8(13) . . . . ?
C180 C5 C19 C179 155(4) . . . . ?
C180 C11A C87A C21A 97(9) . . . . ?
C181 C21A C87A C11A -105(8) . . . . ?
S5 C8 C30 S6 -179.6(3) . . . . ?
S5 C8 C30 C72 2.4(8) . . . . ?
S5 C8 C56 C38 179.6(6) . . . . ?
S5 C8 C56 C116 -2.5(13) . . . . ?
S6 C30 C72 C92 179.9(6) . . . . ?
S6 C30 C72 C112 2.6(11) . . . . ?
S6 C38 C56 C8 1.7(8) . . . . ?
S6 C38 C56 C116 -176.7(4) . . . . ?
S7 C6 C24 S8 -178.2(3) . . . . ?
S7 C6 C24 C26 0.2(6) . . . . ?
S7 C10 C26 C24 2.1(7) . . . . ?
S7 C10 C26 C50 -171.5(4) . . . . ?
S8 C14 C32 C22 -10.9(11) . . . . ?
S8 C24 C26 C10 176.5(5) . . . . ?
S8 C24 C26 C50 -12.1(12) . . . . ?
O3 C40 C44 C16 177.1(7) . . . . ?
O3 C40 C44 C84 -3.2(12) . . . . ?
C1 C6 C24 S8 2.4(7) . . . . ?
C1 C6 C24 C26 -179.1(5) . . . . ?
C1 C14 C32 C22 172.7(7) . . . . ?
C4 C10 C26 C24 178.2(5) . . . . ?
C4 C10 C26 C50 4.6(7) . . . . ?
C4 C12 C18 C36 2.6(9) . . . . ?
C4 C12 C18 C116 -171.8(6) . . . . ?
C4 C60 C70 C36 3.7(9) . . . . ?
C6 S7 C10 C4 -176.5(6) . . . . ?
C6 S7 C10 C26 -1.7(5) . . . . ?
C6 C1 C14 S8 0.2(7) . . . . ?
C6 C1 C14 C32 177.0(5) . . . . ?
C6 C1 C80 C55 -2.6(10) . . . . ?
C6 C24 C26 C10 -1.4(7) . . . . ?
C6 C24 C26 C50 169.9(7) . . . . ?
C8 S5 C92 C68 -178.3(6) . . . . ?
C8 S5 C92 C72 -0.2(5) . . . . ?
C8 C30 C72 C92 -2.5(9) . . . . ?
C8 C30 C72 C112 -179.8(6) . . . . ?
C8 C56 C116 C18 179.4(8) . . . . ?
C8 C56 C116 C46 60.5(10) . . . . ?
C8 C56 C116 C134 -65.2(10) . . . . ?
C9 C137 C139 C135 172.8(9) . . . . ?
C10 S7 C6 C1 179.9(6) . . . . ?
C10 S7 C6 C24 0.8(5) . . . . ?
C10 C4 C12 C18 172.7(6) . . . . ?
C10 C4 C60 C50 -1.3(7) . . . . ?
C10 C4 C60 C70 -177.5(6) . . . . ?
C10 C26 C50 C60 -4.9(7) . . . . ?
C10 C26 C50 C62 -124.0(6) . . . . ?
C10 C26 C50 C168 109.9(6) . . . . ?
C12 C4 C10 S7 -1.0(11) . . . . ?
C12 C4 C10 C26 -176.0(6) . . . . ?
C12 C4 C60 C50 173.4(6) . . . . ?
C12 C4 C60 C70 -2.8(10) . . . . ?
C12 C18 C36 C38 -177.3(6) . . . . ?
C12 C18 C36 C70 -1.7(10) . . . . ?
C12 C18 C116 C46 -65.5(8) . . . . ?
C12 C18 C116 C56 177.8(6) . . . . ?
C12 C18 C116 C134 61.5(8) . . . . ?
C14 S8 C24 C6 -1.9(5) . . . . ?
C14 S8 C24 C26 -179.9(7) . . . . ?
C14 C1 C6 S7 179.3(5) . . . . ?
C14 C1 C6 C24 -1.6(7) . . . . ?
C14 C1 C80 C55 176.5(6) . . . . ?
C16 C44 C84 C114 -2.8(11) . . . . ?
C16 C74 C144 C114 0.4(11) . . . . ?
C17 C23 C120 C46 1.1(12) . . . . ?
C18 C36 C38 S6 178.3(6) . . . . ?
C18 C36 C38 C56 0.1(8) . . . . ?
C18 C36 C70 C60 -1.6(10) . . . . ?
C18 C116 C134 C107 52.6(7) . . . . ?
C20 C52 C58 C16 -177.0(6) . . . . ?
C20 C52 C58 C34 1.9(11) . . . . ?
C22 C54 C94 C99 174.6(7) . . . . ?
C22 C54 C94 C146 -7.3(11) . . . . ?
C23 C17 C93 C64 0.6(13) . . . . ?
C24 S8 C14 C1 1.0(5) . . . . ?
C24 S8 C14 C32 -175.7(6) . . . . ?
C24 C26 C50 C60 -176.3(7) . . . . ?
C24 C26 C50 C62 64.6(9) . . . . ?
C24 C26 C50 C168 -61.5(9) . . . . ?
C26 C50 C60 C4 3.7(7) . . . . ?
C26 C50 C60 C70 179.5(6) . . . . ?
C26 C50 C62 C69 -137.9(7) . . . . ?
C26 C50 C62 C111 45.3(8) . . . . ?
C26 C50 C168 C49 -49.5(7) . . . . ?
C28 C42 C48 O4 177.9(7) . . . . ?
C28 C42 C48 C22 -4.0(7) . . . . ?
C28 C42 C136 C89 -0.6(11) . . . . ?
C28 C54 C94 C99 -8.8(11) . . . . ?
C28 C54 C94 C146 169.2(7) . . . . ?
C28 C126 C156 C89 0.1(12) . . . . ?
C29 C55 C80 C1 174.5(7) . . . . ?
C29 C67 C71 C135 174.8(8) . . . . ?
C30 S6 C38 C36 -178.7(7) . . . . ?
C30 S6 C38 C56 -0.6(6) . . . . ?
C30 C8 C56 C38 -2.2(8) . . . . ?
C30 C8 C56 C116 175.6(7) . . . . ?
C30 C72 C92 S5 1.5(8) . . . . ?
C30 C72 C92 C68 179.8(6) . . . . ?
C30 C72 C112 C51 93.1(8) . . . . ?
C32 C22 C48 O4 16.6(11) . . . . ?
C32 C22 C48 C42 -161.5(6) . . . . ?
C32 C22 C54 C28 161.4(6) . . . . ?
C32 C22 C54 C94 -21.6(11) . . . . ?
C34 C40 C44 C16 -0.7(7) . . . . ?
C34 C40 C44 C84 179.1(7) . . . . ?
C34 C68 C92 S5 -4.8(12) . . . . ?
C34 C68 C92 C72 177.2(7) . . . . ?
C36 C18 C116 C46 119.6(6) . . . . ?
C36 C18 C116 C56 2.9(7) . . . . ?
C36 C18 C116 C134 -113.4(6) . . . . ?
C36 C38 C56 C8 -179.7(6) . . . . ?
C36 C38 C56 C116 1.8(8) . . . . ?
C37 C107 C134 C116 -104.5(9) . . . . ?
C38 S6 C30 C8 -0.7(5) . . . . ?
C38 S6 C30 C72 176.9(7) . . . . ?
C38 C36 C70 C60 172.8(7) . . . . ?
C38 C56 C116 C18 -2.8(7) . . . . ?
C38 C56 C116 C46 -121.7(6) . . . . ?
C38 C56 C116 C134 112.7(6) . . . . ?
C40 C34 C58 C16 1.1(7) . . . . ?
C40 C34 C58 C52 -178.0(6) . . . . ?
C40 C34 C68 C92 2.5(13) . . . . ?
C40 C44 C84 C114 177.5(7) . . . . ?
C42 C28 C54 C22 5.3(7) . . . . ?
C42 C28 C54 C94 -171.8(6) . . . . ?
C42 C28 C126 C156 -0.2(10) . . . . ?
C44 C16 C58 C34 -1.6(7) . . . . ?
C44 C16 C58 C52 177.5(6) . . . . ?
C44 C16 C74 C144 -2.0(10) . . . . ?
C44 C84 C114 C144 1.1(11) . . . . ?
C46 C64 C93 C17 -0.9(12) . . . . ?
C46 C116 C134 C107 179.4(5) . . . . ?
C48 C22 C32 C14 -12.4(12) . . . . ?
C48 C22 C54 C28 -7.6(7) . . . . ?
C48 C22 C54 C94 169.4(7) . . . . ?
C48 C42 C136 C89 178.5(7) . . . . ?
C49 C77 C143 C149 -162.0(10) . . . . ?
C50 C60 C70 C36 -171.9(6) . . . . ?
C50 C62 C69 C73 -179.2(8) . . . . ?
C50 C62 C111 C109 178.1(7) . . . . ?
C54 C22 C32 C14 -179.0(6) . . . . ?
C54 C22 C48 O4 -174.8(7) . . . . ?
C54 C22 C48 C42 7.1(7) . . . . ?
C54 C28 C42 C48 -0.7(7) . . . . ?
C54 C28 C42 C136 178.5(6) . . . . ?
C54 C28 C126 C156 -177.7(7) . . . . ?
C55 C29 C67 C71 176.7(8) . . . . ?
C56 C8 C30 S6 1.8(7) . . . . ?
C56 C8 C30 C72 -176.3(6) . . . . ?
C56 C116 C134 C107 -56.8(7) . . . . ?
C58 C16 C44 C40 1.4(7) . . . . ?
C58 C16 C44 C84 -178.4(6) . . . . ?
C58 C16 C74 C144 -179.9(7) . . . . ?
C58 C34 C40 O3 -178.0(7) . . . . ?
C58 C34 C40 C44 -0.3(7) . . . . ?
C58 C34 C68 C92 -179.6(7) . . . . ?
C60 C4 C10 S7 173.0(5) . . . . ?
C60 C4 C10 C26 -2.0(7) . . . . ?
C60 C4 C12 C18 -0.5(9) . . . . ?
C60 C50 C62 C69 110.0(8) . . . . ?
C60 C50 C62 C111 -66.7(7) . . . . ?
C60 C50 C168 C49 58.5(7) . . . . ?
C62 C50 C60 C4 124.1(6) . . . . ?
C62 C50 C60 C70 -60.0(8) . . . . ?
C62 C50 C168 C49 -176.0(6) . . . . ?
C62 C69 C73 C115 1.7(16) . . . . ?
C64 C46 C116 C18 141.2(6) . . . . ?
C64 C46 C116 C56 -108.0(7) . . . . ?
C64 C46 C116 C134 16.2(8) . . . . ?
C64 C46 C120 C23 -1.3(10) . . . . ?
C67 C29 C55 C80 177.3(7) . . . . ?
C67 C71 C135 C139 173.6(8) . . . . ?
C68 C34 C40 O3 0.3(12) . . . . ?
C68 C34 C40 C44 178.0(6) . . . . ?
C68 C34 C58 C16 -177.2(6) . . . . ?
C68 C34 C58 C52 3.8(11) . . . . ?
C69 C62 C111 C109 1.1(11) . . . . ?
C69 C73 C115 C109 0.3(16) . . . . ?
C70 C36 C38 S6 3.3(12) . . . . ?
C70 C36 C38 C56 -174.9(7) . . . . ?
C71 C135 C139 C137 180.0(8) . . . . ?
C74 C16 C44 C40 -177.0(6) . . . . ?
C74 C16 C44 C84 3.3(10) . . . . ?
C74 C16 C58 C34 176.5(7) . . . . ?
C74 C16 C58 C52 -4.4(11) . . . . ?
C77 C49 C168 C50 -84.7(9) . . . . ?
C77 C143 C149 C37 69.4(16) . . . . ?
C80 C1 C6 S7 -1.5(10) . . . . ?
C80 C1 C6 C24 177.6(6) . . . . ?
C80 C1 C14 S8 -179.1(5) . . . . ?
C80 C1 C14 C32 -2.2(9) . . . . ?
C84 C114 C144 C74 0.0(12) . . . . ?
C85 C43 C83 C81 72(2) . . . . ?
C85 C43A C83A C81A 70(5) . . . . ?
C92 S5 C8 C30 -1.2(5) . . . . ?
C92 S5 C8 C56 177.0(8) . . . . ?
C92 C72 C112 C51 -83.8(8) . . . . ?
C93 C17 C23 C120 -0.7(13) . . . . ?
C107 C37 C149 C143 -132.1(11) . . . . ?
C111 C62 C69 C73 -2.4(13) . . . . ?
C111 C109 C115 C73 -1.6(14) . . . . ?
C112 C51 C129 C125 72.6(9) . . . . ?
C112 C72 C92 S5 178.7(6) . . . . ?
C112 C72 C92 C68 -3.0(11) . . . . ?
C115 C109 C111 C62 0.8(13) . . . . ?
C116 C18 C36 C38 -2.0(7) . . . . ?
C116 C18 C36 C70 173.7(6) . . . . ?
C116 C46 C64 C93 177.0(6) . . . . ?
C116 C46 C120 C23 -177.3(6) . . . . ?
C120 C46 C64 C93 1.2(10) . . . . ?
C120 C46 C116 C18 -43.1(8) . . . . ?
C120 C46 C116 C56 67.7(7) . . . . ?
C120 C46 C116 C134 -168.1(6) . . . . ?
C124 C52 C58 C16 3.4(10) . . . . ?
C124 C52 C58 C34 -177.7(7) . . . . ?
C125 C151 C81 C83 175.6(12) . . . . ?
C125 C151 C81A C83A 133(3) . . . . ?
C126 C28 C42 C48 -178.8(6) . . . . ?
C126 C28 C42 C136 0.5(10) . . . . ?
C126 C28 C54 C22 -177.0(7) . . . . ?
C126 C28 C54 C94 5.9(12) . . . . ?
C129 C51 C112 C72 -169.1(6) . . . . ?
C129 C125 C151 C81 172.1(10) . . . . ?
C129 C125 C151 C81A -165(2) . . . . ?
C136 C42 C48 O4 -1.3(12) . . . . ?
C136 C42 C48 C22 176.8(7) . . . . ?
C136 C89 C156 C126 -0.2(12) . . . . ?
C137 C9 C145 C153 179.4(9) . . . . ?
C145 C9 C137 C139 178.4(9) . . . . ?
C149 C37 C107 C134 177.2(8) . . . . ?
C151 C125 C129 C51 172.4(8) . . . . ?
C151 C81 C83 C43 -169.7(16) . . . . ?
C151 C81A C83A C43A 127(5) . . . . ?
C156 C89 C136 C42 0.5(11) . . . . ?
C168 C49 C77 C143 174.7(8) . . . . ?
C168 C50 C60 C4 -109.9(6) . . . . ?
C168 C50 C60 C70 66.0(8) . . . . ?
C168 C50 C62 C69 -14.3(9) . . . . ?
C168 C50 C62 C111 168.9(6) . . . . ?
C173 C85 C43 C83 -170.5(17) . . . . ?
C173 C85 C43A C83A -180(4) . . . . ?
C43 C85 C173 C177 -71(2) . . . . ?
C43A C85 C173 C177 -13(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3 and MeOH'
