#------------------------------------------------------------------------------
#$Date: 2021-12-09 01:00:39 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129368.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_7129368
loop_
_publ_author_name
'Yuan, Shu-Pei'
'Dou, Pei-Hao'
'Jia, Yun-Qing'
'Zhao, Jian-Qiang'
'You, Yong'
'Wang, Zhen-Hua'
'Zhou, Ming-Qiang'
'Yuan, Weicheng'
_publ_section_title
;
 Catalytic asymmetric aromatizing inverse electron-demand [4+2]
 cycloaddition of 1-thioaurones and 1-azaaurones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06357J
_journal_year                    2021
_chemical_formula_sum            'C38 H29 F N2 O5 S'
_chemical_formula_weight         644.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.418(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9471(4)
_cell_length_b                   19.2285(4)
_cell_length_c                   13.9330(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3229.12(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25310
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.189
_diffrn_reflns_theta_min         3.667
_exptl_absorpt_coefficient_mu    1.334
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 3447 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_coef       0.00110(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         12147
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0482
_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)+(0.0631P)²+0.0335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                9474
_reflns_number_total             12147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06357j2.cif
_cod_data_source_block           202109250
_cod_original_cell_volume        3229.15(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7129368
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1' S 0.80233(10) 0.53541(7) 0.23327(11) 0.0725(3) Uani 1 1 d . . . . .
F1' F 0.7007(4) -0.04583(17) -0.0103(3) 0.1051(12) Uani 1 1 d . . . . .
O1' O 0.8584(3) 0.4704(2) 0.2599(3) 0.0857(11) Uani 1 1 d . . . . .
O2' O 0.8628(4) 0.5989(2) 0.2476(4) 0.0926(12) Uani 1 1 d . . . . .
O3' O 0.5140(3) 0.44587(18) -0.0990(3) 0.0681(8) Uani 1 1 d . . . . .
O4' O 0.4708(3) 0.3356(2) -0.1338(3) 0.0760(9) Uani 1 1 d . . . . .
O5' O 0.8426(3) 0.2676(2) 0.0739(4) 0.0841(11) Uani 1 1 d . . . . .
N1' N 0.7274(3) 0.5309(2) 0.1067(3) 0.0639(9) Uani 1 1 d . . . . .
N2' N 0.6599(3) 0.2822(2) -0.0163(3) 0.0608(9) Uani 1 1 d . . . . .
H2' H 0.599(5) 0.264(3) -0.040(4) 0.060(14) Uiso 1 1 d . . . . .
C1' C 0.5051(6) 0.6096(3) -0.1049(5) 0.0812(16) Uani 1 1 d . . . . .
H1' H 0.4461 0.5930 -0.1613 0.097 Uiso 1 1 calc R U . . .
C2' C 0.5235(7) 0.6800(3) -0.0874(6) 0.095(2) Uani 1 1 d . . . . .
H2'A H 0.4762 0.7116 -0.1330 0.113 Uiso 1 1 calc R U . . .
C3' C 0.6110(7) 0.7041(3) -0.0029(6) 0.094(2) Uani 1 1 d . . . . .
H3' H 0.6198 0.7519 0.0073 0.113 Uiso 1 1 calc R U . . .
C4' C 0.6853(6) 0.6606(3) 0.0665(5) 0.0800(15) Uani 1 1 d . . . . .
H4' H 0.7451 0.6778 0.1217 0.096 Uiso 1 1 calc R U . . .
C5' C 0.6668(4) 0.5891(2) 0.0500(4) 0.0667(12) Uani 1 1 d . . . . .
C6' C 0.5785(4) 0.5644(3) -0.0346(4) 0.0663(12) Uani 1 1 d . . . . .
C7' C 0.5865(4) 0.4903(2) -0.0269(4) 0.0639(11) Uani 1 1 d . . . . .
C8' C 0.6711(4) 0.4704(2) 0.0558(4) 0.0587(10) Uani 1 1 d . . . . .
C9' C 0.7026(4) 0.3949(2) 0.0803(4) 0.0576(10) Uani 1 1 d . . . . .
H9' H 0.7836 0.3914 0.1106 0.069 Uiso 1 1 calc R U . . .
C10' C 0.6608(4) 0.3573(2) -0.0271(4) 0.0577(10) Uani 1 1 d . . . . .
C11' C 0.5404(4) 0.3764(2) -0.0898(4) 0.0600(10) Uani 1 1 d . . . . .
C12' C 0.7323(4) 0.3790(3) -0.0912(4) 0.0693(12) Uani 1 1 d . . . . .
H12A H 0.7281 0.4290 -0.1002 0.083 Uiso 1 1 calc R U . . .
H12B H 0.8092 0.3671 -0.0525 0.083 Uiso 1 1 calc R U . . .
C13' C 0.6975(4) 0.3451(3) -0.1959(4) 0.0721(13) Uani 1 1 d . . . . .
C14' C 0.6190(6) 0.3744(4) -0.2815(5) 0.098(2) Uani 1 1 d . . . . .
H14' H 0.5876 0.4171 -0.2762 0.117 Uiso 1 1 calc R U . . .
C15' C 0.5863(6) 0.3404(6) -0.3760(5) 0.126(3) Uani 1 1 d . . . . .
H15' H 0.5325 0.3602 -0.4335 0.151 Uiso 1 1 calc R U . . .
C16' C 0.6322(7) 0.2786(6) -0.3848(7) 0.125(3) Uani 1 1 d . . . . .
H16' H 0.6097 0.2558 -0.4481 0.150 Uiso 1 1 calc R U . . .
C17' C 0.7116(7) 0.2499(5) -0.3005(6) 0.116(3) Uani 1 1 d . . . . .
H17' H 0.7434 0.2075 -0.3063 0.139 Uiso 1 1 calc R U . . .
C18' C 0.7444(5) 0.2830(4) -0.2080(5) 0.0849(16) Uani 1 1 d . . . . .
H18' H 0.7997 0.2632 -0.1515 0.102 Uiso 1 1 calc R U . . .
C19' C 0.6547(4) 0.3635(2) 0.1539(4) 0.0584(10) Uani 1 1 d . . . . .
C20' C 0.7208(4) 0.3244(3) 0.2368(4) 0.0734(13) Uani 1 1 d . . . . .
H20' H 0.7946 0.3166 0.2457 0.088 Uiso 1 1 calc R U . . .
C21' C 0.6792(6) 0.2970(3) 0.3062(5) 0.0897(18) Uani 1 1 d . . . . .
H21' H 0.7256 0.2721 0.3628 0.108 Uiso 1 1 calc R U . . .
C22' C 0.5705(6) 0.3058(3) 0.2928(5) 0.0910(19) Uani 1 1 d . . . . .
H22' H 0.5427 0.2865 0.3396 0.109 Uiso 1 1 calc R U . . .
C23' C 0.5023(5) 0.3429(3) 0.2108(5) 0.0783(14) Uani 1 1 d . . . . .
H23' H 0.4277 0.3482 0.2010 0.094 Uiso 1 1 calc R U . . .
C24' C 0.5442(4) 0.3730(3) 0.1419(4) 0.0655(11) Uani 1 1 d . . . . .
H24' H 0.4981 0.3996 0.0874 0.079 Uiso 1 1 calc R U . . .
C25' C 0.7505(4) 0.2426(3) 0.0285(4) 0.0649(11) Uani 1 1 d . . . . .
C26' C 0.7329(4) 0.1656(3) 0.0176(4) 0.0638(11) Uani 1 1 d . . . . .
C27' C 0.8068(5) 0.1231(3) 0.0896(5) 0.0826(15) Uani 1 1 d . . . . .
H27' H 0.8645 0.1426 0.1444 0.099 Uiso 1 1 calc R U . . .
C28' C 0.7960(6) 0.0516(3) 0.0811(5) 0.0935(19) Uani 1 1 d . . . . .
H28' H 0.8455 0.0227 0.1301 0.112 Uiso 1 1 calc R U . . .
C29' C 0.7113(5) 0.0241(3) -0.0003(4) 0.0782(14) Uani 1 1 d . . . . .
C30' C 0.6368(5) 0.0641(3) -0.0735(4) 0.0744(13) Uani 1 1 d . . . . .
H30' H 0.5799 0.0441 -0.1285 0.089 Uiso 1 1 calc R U . . .
C31' C 0.6483(4) 0.1358(3) -0.0637(4) 0.0706(12) Uani 1 1 d . . . . .
H31' H 0.5980 0.1642 -0.1127 0.085 Uiso 1 1 calc R U . . .
C32' C 0.7038(5) 0.5436(3) 0.2933(4) 0.0780(14) Uani 1 1 d . . . . .
C33' C 0.6772(7) 0.4864(4) 0.3383(5) 0.102(2) Uani 1 1 d . . . . .
H33' H 0.7128 0.4440 0.3409 0.122 Uiso 1 1 calc R U . . .
C34' C 0.5953(8) 0.4937(5) 0.3798(6) 0.122(3) Uani 1 1 d . . . . .
H34' H 0.5765 0.4553 0.4105 0.147 Uiso 1 1 calc R U . . .
C35' C 0.5408(7) 0.5554(5) 0.3774(5) 0.112(3) Uani 1 1 d . . . . .
C36' C 0.5724(6) 0.6121(5) 0.3336(5) 0.100(2) Uani 1 1 d . . . . .
H36' H 0.5390 0.6550 0.3332 0.120 Uiso 1 1 calc R U . . .
C37' C 0.6526(5) 0.6065(4) 0.2903(5) 0.0855(16) Uani 1 1 d . . . . .
H37' H 0.6716 0.6448 0.2595 0.103 Uiso 1 1 calc R U . . .
C38' C 0.4491(9) 0.5614(7) 0.4203(8) 0.161(5) Uani 1 1 d . . . . .
H38A H 0.4641 0.6000 0.4670 0.242 Uiso 1 1 calc R U . . .
H38B H 0.4457 0.5194 0.4562 0.242 Uiso 1 1 calc R U . . .
H38C H 0.3795 0.5686 0.3647 0.242 Uiso 1 1 calc R U . . .
S1 S 0.31676(10) 0.14022(7) 0.29775(12) 0.0752(3) Uani 1 1 d . . . . .
F1 F 0.2017(4) 0.69540(16) 0.4884(3) 0.0953(10) Uani 1 1 d . . . . .
O1 O 0.3654(3) 0.2076(2) 0.3147(4) 0.0934(13) Uani 1 1 d . . . . .
O2 O 0.3852(4) 0.0797(2) 0.3218(4) 0.0924(12) Uani 1 1 d . . . . .
O3 O -0.0050(3) 0.20776(19) 0.3965(3) 0.0729(9) Uani 1 1 d . . . . .
O4 O -0.0502(3) 0.3140(2) 0.4261(3) 0.0760(9) Uani 1 1 d . . . . .
O5 O 0.3337(3) 0.3808(2) 0.5593(4) 0.0876(12) Uani 1 1 d . . . . .
N1 N 0.2395(3) 0.1363(2) 0.3727(3) 0.0676(9) Uani 1 1 d . . . . .
N2 N 0.1486(3) 0.3676(2) 0.4862(3) 0.0645(9) Uani 1 1 d . . . . .
H2 H 0.085(4) 0.387(2) 0.462(3) 0.044(10) Uiso 1 1 d . . . . .
C1 C -0.0004(6) 0.0432(3) 0.3804(5) 0.0860(16) Uani 1 1 d . . . . .
H1 H -0.0680 0.0555 0.3849 0.103 Uiso 1 1 calc R U . . .
C2 C 0.0282(7) -0.0258(4) 0.3769(6) 0.102(2) Uani 1 1 d . . . . .
H2A H -0.0213 -0.0605 0.3781 0.123 Uiso 1 1 calc R U . . .
C3 C 0.1298(7) -0.0439(3) 0.3715(6) 0.105(2) Uani 1 1 d . . . . .
H3 H 0.1477 -0.0907 0.3704 0.126 Uiso 1 1 calc R U . . .
C4 C 0.2042(6) 0.0056(3) 0.3678(5) 0.0916(18) Uani 1 1 d . . . . .
H4 H 0.2715 -0.0070 0.3631 0.110 Uiso 1 1 calc R U . . .
C5 C 0.1762(5) 0.0754(3) 0.3713(4) 0.0734(13) Uani 1 1 d . . . . .
C6 C 0.0754(5) 0.0936(3) 0.3770(4) 0.0717(13) Uani 1 1 d . . . . .
C7 C 0.0775(4) 0.1685(3) 0.3816(4) 0.0672(12) Uani 1 1 d . . . . .
C8 C 0.1712(4) 0.1939(3) 0.3773(4) 0.0635(11) Uani 1 1 d . . . . .
C9 C 0.2062(4) 0.2685(2) 0.4018(4) 0.0630(11) Uani 1 1 d . . . . .
H9 H 0.2863 0.2693 0.4408 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1459(4) 0.2927(2) 0.4754(4) 0.0619(10) Uani 1 1 d . . . . .
C11 C 0.0221(4) 0.2745(3) 0.4300(4) 0.0617(10) Uani 1 1 d . . . . .
C12 C 0.1969(4) 0.2557(3) 0.5817(4) 0.0731(13) Uani 1 1 d . . . . .
H12C H 0.1826 0.2062 0.5717 0.088 Uiso 1 1 calc R U . . .
H12D H 0.2767 0.2623 0.6076 0.088 Uiso 1 1 calc R U . . .
C13 C 0.1535(4) 0.2808(2) 0.6622(4) 0.0665(12) Uani 1 1 d . . . . .
C14 C 0.0541(6) 0.2589(3) 0.6649(5) 0.0860(16) Uani 1 1 d . . . . .
H14 H 0.0108 0.2274 0.6160 0.103 Uiso 1 1 calc R U . . .
C15 C 0.0184(9) 0.2835(5) 0.7400(8) 0.126(3) Uani 1 1 d . . . . .
H15 H -0.0500 0.2691 0.7406 0.151 Uiso 1 1 calc R U . . .
C16 C 0.0814(13) 0.3287(6) 0.8140(7) 0.146(5) Uani 1 1 d . . . . .
H16 H 0.0569 0.3448 0.8649 0.175 Uiso 1 1 calc R U . . .
C17 C 0.1780(12) 0.3491(5) 0.8116(7) 0.138(4) Uani 1 1 d . . . . .
H17 H 0.2214 0.3798 0.8617 0.166 Uiso 1 1 calc R U . . .
C18 C 0.2159(6) 0.3259(4) 0.7365(5) 0.096(2) Uani 1 1 d . . . . .
H18 H 0.2841 0.3411 0.7365 0.115 Uiso 1 1 calc R U . . .
C19 C 0.1818(4) 0.3170(3) 0.3104(4) 0.0654(11) Uani 1 1 d . . . . .
C20 C 0.2615(4) 0.3643(3) 0.3071(5) 0.0739(13) Uani 1 1 d . . . . .
H20 H 0.3311 0.3646 0.3594 0.089 Uiso 1 1 calc R U . . .
C21 C 0.2379(5) 0.4107(3) 0.2268(6) 0.0898(17) Uani 1 1 d . . . . .
H21 H 0.2921 0.4420 0.2252 0.108 Uiso 1 1 calc R U . . .
C22 C 0.1361(6) 0.4115(4) 0.1494(6) 0.100(2) Uani 1 1 d . . . . .
H22 H 0.1207 0.4432 0.0955 0.120 Uiso 1 1 calc R U . . .
C23 C 0.0571(5) 0.3651(4) 0.1519(5) 0.0952(19) Uani 1 1 d . . . . .
H23 H -0.0123 0.3654 0.0993 0.114 Uiso 1 1 calc R U . . .
C24 C 0.0789(4) 0.3179(3) 0.2314(5) 0.0778(14) Uani 1 1 d . . . . .
H24 H 0.0244 0.2865 0.2318 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2429(4) 0.4063(3) 0.5234(4) 0.0673(12) Uani 1 1 d . . . . .
C26 C 0.2255(4) 0.4835(3) 0.5136(4) 0.0618(10) Uani 1 1 d . . . . .
C27 C 0.3025(4) 0.5257(3) 0.5862(4) 0.0749(13) Uani 1 1 d . . . . .
H27 H 0.3603 0.5055 0.6402 0.090 Uiso 1 1 calc R U . . .
C28 C 0.2934(5) 0.5975(3) 0.5786(5) 0.0804(15) Uani 1 1 d . . . . .
H28 H 0.3435 0.6260 0.6276 0.096 Uiso 1 1 calc R U . . .
C29 C 0.2096(5) 0.6249(3) 0.4978(4) 0.0700(12) Uani 1 1 d . . . . .
C30 C 0.1322(5) 0.5861(3) 0.4247(4) 0.0706(12) Uani 1 1 d . . . . .
H30 H 0.0753 0.6070 0.3708 0.085 Uiso 1 1 calc R U . . .
C31 C 0.1411(4) 0.5143(3) 0.4333(4) 0.0655(11) Uani 1 1 d . . . . .
H31 H 0.0896 0.4865 0.3843 0.079 Uiso 1 1 calc R U . . .
C32 C 0.2194(4) 0.1328(3) 0.1725(4) 0.0717(12) Uani 1 1 d . . . . .
C33 C 0.1727(7) 0.1914(3) 0.1171(6) 0.0936(19) Uani 1 1 d . . . . .
H33 H 0.1983 0.2353 0.1430 0.112 Uiso 1 1 calc R U . . .
C34 C 0.0871(7) 0.1845(4) 0.0221(5) 0.099(2) Uani 1 1 d . . . . .
H34 H 0.0556 0.2242 -0.0153 0.119 Uiso 1 1 calc R U . . .
C35 C 0.0482(6) 0.1204(4) -0.0177(5) 0.0875(17) Uani 1 1 d . . . . .
C36 C 0.0991(6) 0.0617(4) 0.0380(5) 0.0905(17) Uani 1 1 d . . . . .
H36 H 0.0758 0.0177 0.0110 0.109 Uiso 1 1 calc R U . . .
C37 C 0.1831(5) 0.0680(3) 0.1320(5) 0.0833(15) Uani 1 1 d . . . . .
H37 H 0.2158 0.0284 0.1688 0.100 Uiso 1 1 calc R U . . .
C38 C -0.0462(7) 0.1140(5) -0.1189(5) 0.111(2) Uani 1 1 d . . . . .
H38D H -0.0398 0.0711 -0.1514 0.167 Uiso 1 1 calc R U . . .
H38E H -0.0442 0.1523 -0.1626 0.167 Uiso 1 1 calc R U . . .
H38F H -0.1151 0.1147 -0.1078 0.167 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' S1' O2' 120.9(3) . . ?
O1' S1' N1' 105.8(2) . . ?
O2' S1' N1' 105.6(3) . . ?
O1' S1' C32' 110.0(3) . . ?
O2' S1' C32' 108.1(3) . . ?
N1' S1' C32' 105.2(2) . . ?
C11' O3' C7' 116.8(4) . . ?
C8' N1' C5' 106.7(4) . . ?
C8' N1' S1' 124.3(3) . . ?
C5' N1' S1' 122.1(3) . . ?
C25' N2' C10' 124.9(4) . . ?
C25' N2' H2' 120(4) . . ?
C10' N2' H2' 115(4) . . ?
C2' C1' C6' 117.3(7) . . ?
C2' C1' H1' 121.3 . . ?
C6' C1' H1' 121.3 . . ?
C1' C2' C3' 121.0(6) . . ?
C1' C2' H2'A 119.5 . . ?
C3' C2' H2'A 119.5 . . ?
C4' C3' C2' 122.8(6) . . ?
C4' C3' H3' 118.6 . . ?
C2' C3' H3' 118.6 . . ?
C3' C4' C5' 116.7(6) . . ?
C3' C4' H4' 121.7 . . ?
C5' C4' H4' 121.7 . . ?
C6' C5' C4' 120.9(5) . . ?
C6' C5' N1' 108.4(4) . . ?
C4' C5' N1' 130.7(6) . . ?
C1' C6' C5' 121.3(5) . . ?
C1' C6' C7' 133.4(6) . . ?
C5' C6' C7' 105.2(5) . . ?
C8' C7' O3' 125.3(4) . . ?
C8' C7' C6' 111.6(5) . . ?
O3' C7' C6' 123.1(5) . . ?
C7' C8' N1' 108.0(4) . . ?
C7' C8' C9' 122.9(4) . . ?
N1' C8' C9' 128.8(4) . . ?
C19' C9' C8' 113.2(4) . . ?
C19' C9' C10' 112.3(4) . . ?
C8' C9' C10' 104.9(4) . . ?
C19' C9' H9' 108.7 . . ?
C8' C9' H9' 108.7 . . ?
C10' C9' H9' 108.7 . . ?
N2' C10' C11' 104.7(4) . . ?
N2' C10' C12' 110.8(4) . . ?
C11' C10' C12' 107.7(4) . . ?
N2' C10' C9' 111.9(4) . . ?
C11' C10' C9' 111.0(4) . . ?
C12' C10' C9' 110.6(4) . . ?
O4' C11' O3' 118.7(4) . . ?
O4' C11' C10' 124.2(4) . . ?
O3' C11' C10' 117.1(4) . . ?
C13' C12' C10' 114.1(4) . . ?
C13' C12' H12A 108.7 . . ?
C10' C12' H12A 108.7 . . ?
C13' C12' H12B 108.7 . . ?
C10' C12' H12B 108.7 . . ?
H12A C12' H12B 107.6 . . ?
C14' C13' C18' 118.0(6) . . ?
C14' C13' C12' 121.9(6) . . ?
C18' C13' C12' 120.1(5) . . ?
C13' C14' C15' 120.1(7) . . ?
C13' C14' H14' 119.9 . . ?
C15' C14' H14' 119.9 . . ?
C16' C15' C14' 120.5(7) . . ?
C16' C15' H15' 119.8 . . ?
C14' C15' H15' 119.8 . . ?
C15' C16' C17' 119.6(8) . . ?
C15' C16' H16' 120.2 . . ?
C17' C16' H16' 120.2 . . ?
C18' C17' C16' 120.2(8) . . ?
C18' C17' H17' 119.9 . . ?
C16' C17' H17' 119.9 . . ?
C17' C18' C13' 121.5(7) . . ?
C17' C18' H18' 119.2 . . ?
C13' C18' H18' 119.2 . . ?
C20' C19' C24' 117.9(5) . . ?
C20' C19' C9' 120.3(4) . . ?
C24' C19' C9' 121.9(4) . . ?
C21' C20' C19' 121.0(5) . . ?
C21' C20' H20' 119.5 . . ?
C19' C20' H20' 119.5 . . ?
C22' C21' C20' 120.5(6) . . ?
C22' C21' H21' 119.8 . . ?
C20' C21' H21' 119.8 . . ?
C21' C22' C23' 120.1(5) . . ?
C21' C22' H22' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C22' C23' C24' 120.0(5) . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C19' 120.5(5) . . ?
C23' C24' H24' 119.7 . . ?
C19' C24' H24' 119.7 . . ?
O5' C25' N2' 122.5(5) . . ?
O5' C25' C26' 121.5(5) . . ?
N2' C25' C26' 115.9(4) . . ?
C27' C26' C31' 119.0(5) . . ?
C27' C26' C25' 118.3(5) . . ?
C31' C26' C25' 122.7(5) . . ?
C26' C27' C28' 120.5(6) . . ?
C26' C27' H27' 119.8 . . ?
C28' C27' H27' 119.8 . . ?
C29' C28' C27' 118.8(5) . . ?
C29' C28' H28' 120.6 . . ?
C27' C28' H28' 120.6 . . ?
F1' C29' C30' 117.9(5) . . ?
F1' C29' C28' 119.3(5) . . ?
C30' C29' C28' 122.7(5) . . ?
C29' C30' C31' 117.8(5) . . ?
C29' C30' H30' 121.1 . . ?
C31' C30' H30' 121.1 . . ?
C26' C31' C30' 121.2(5) . . ?
C26' C31' H31' 119.4 . . ?
C30' C31' H31' 119.4 . . ?
C37' C32' C33' 121.5(7) . . ?
C37' C32' S1' 119.2(5) . . ?
C33' C32' S1' 119.3(6) . . ?
C32' C33' C34' 117.8(8) . . ?
C32' C33' H33' 121.1 . . ?
C34' C33' H33' 121.1 . . ?
C35' C34' C33' 122.7(8) . . ?
C35' C34' H34' 118.6 . . ?
C33' C34' H34' 118.6 . . ?
C34' C35' C36' 117.4(7) . . ?
C34' C35' C38' 121.6(9) . . ?
C36' C35' C38' 121.0(10) . . ?
C35' C36' C37' 121.4(8) . . ?
C35' C36' H36' 119.3 . . ?
C37' C36' H36' 119.3 . . ?
C32' C37' C36' 119.1(7) . . ?
C32' C37' H37' 120.4 . . ?
C36' C37' H37' 120.4 . . ?
C35' C38' H38A 109.5 . . ?
C35' C38' H38B 109.5 . . ?
H38A C38' H38B 109.5 . . ?
C35' C38' H38C 109.5 . . ?
H38A C38' H38C 109.5 . . ?
H38B C38' H38C 109.5 . . ?
O1 S1 O2 120.3(3) . . ?
O1 S1 N1 105.3(2) . . ?
O2 S1 N1 106.0(3) . . ?
O1 S1 C32 110.7(3) . . ?
O2 S1 C32 109.2(3) . . ?
N1 S1 C32 103.9(2) . . ?
C11 O3 C7 116.5(4) . . ?
C5 N1 C8 106.0(4) . . ?
C5 N1 S1 119.6(3) . . ?
C8 N1 S1 120.5(3) . . ?
C25 N2 C10 124.6(4) . . ?
C25 N2 H2 121(3) . . ?
C10 N2 H2 115(3) . . ?
C2 C1 C6 117.7(7) . . ?
C2 C1 H1 121.1 . . ?
C6 C1 H1 121.1 . . ?
C1 C2 C3 120.9(6) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.3(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 N1 110.0(4) . . ?
C4 C5 N1 129.5(6) . . ?
C5 C6 C1 121.2(6) . . ?
C5 C6 C7 104.6(5) . . ?
C1 C6 C7 134.1(6) . . ?
C8 C7 O3 124.9(5) . . ?
C8 C7 C6 111.6(5) . . ?
O3 C7 C6 123.2(5) . . ?
C7 C8 N1 107.8(4) . . ?
C7 C8 C9 123.0(5) . . ?
N1 C8 C9 127.4(4) . . ?
C8 C9 C19 116.3(4) . . ?
C8 C9 C10 104.5(4) . . ?
C19 C9 C10 111.5(4) . . ?
C8 C9 H9 108.1 . . ?
C19 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
N2 C10 C11 104.6(4) . . ?
N2 C10 C12 111.7(4) . . ?
C11 C10 C12 107.8(4) . . ?
N2 C10 C9 111.3(4) . . ?
C11 C10 C9 110.9(4) . . ?
C12 C10 C9 110.3(4) . . ?
O4 C11 O3 118.8(4) . . ?
O4 C11 C10 124.0(5) . . ?
O3 C11 C10 117.1(4) . . ?
C13 C12 C10 114.7(4) . . ?
C13 C12 H12C 108.6 . . ?
C10 C12 H12C 108.6 . . ?
C13 C12 H12D 108.6 . . ?
C10 C12 H12D 108.6 . . ?
H12C C12 H12D 107.6 . . ?
C18 C13 C14 118.5(6) . . ?
C18 C13 C12 119.3(6) . . ?
C14 C13 C12 122.2(5) . . ?
C13 C14 C15 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.2(9) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 118.7(8) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 121.6(9) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 120.2(8) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C24 C19 C20 118.4(5) . . ?
C24 C19 C9 121.4(4) . . ?
C20 C19 C9 120.1(5) . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 121.0(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O5 C25 N2 122.8(5) . . ?
O5 C25 C26 122.2(5) . . ?
N2 C25 C26 115.0(4) . . ?
C31 C26 C27 119.0(5) . . ?
C31 C26 C25 123.1(4) . . ?
C27 C26 C25 117.8(5) . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 F1 118.5(5) . . ?
C28 C29 C30 123.8(5) . . ?
F1 C29 C30 117.7(5) . . ?
C29 C30 C31 117.8(5) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C26 C31 C30 120.9(5) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C37 119.8(6) . . ?
C33 C32 S1 120.2(5) . . ?
C37 C32 S1 119.8(5) . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 121.3(6) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.3(7) . . ?
C34 C35 C38 120.5(7) . . ?
C36 C35 C38 121.1(7) . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C32 120.4(6) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C35 C38 H38D 109.5 . . ?
C35 C38 H38E 109.5 . . ?
H38D C38 H38E 109.5 . . ?
C35 C38 H38F 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1' O1' 1.424(4) . ?
S1' O2' 1.424(4) . ?
S1' N1' 1.676(4) . ?
S1' C32' 1.770(6) . ?
F1' C29' 1.354(6) . ?
O3' C11' 1.373(6) . ?
O3' C7' 1.390(6) . ?
O4' C11' 1.183(6) . ?
O5' C25' 1.224(6) . ?
N1' C8' 1.417(6) . ?
N1' C5' 1.429(6) . ?
N2' C25' 1.346(6) . ?
N2' C10' 1.451(6) . ?
N2' H2' 0.82(5) . ?
C1' C2' 1.380(9) . ?
C1' C6' 1.392(7) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.382(11) . ?
C2' H2'A 0.9300 . ?
C3' C4' 1.371(9) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.401(7) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.392(8) . ?
C6' C7' 1.429(6) . ?
C7' C8' 1.324(7) . ?
C8' C9' 1.513(6) . ?
C9' C19' 1.505(7) . ?
C9' C10' 1.570(7) . ?
C9' H9' 0.9800 . ?
C10' C11' 1.528(6) . ?
C10' C12' 1.560(6) . ?
C12' C13' 1.508(8) . ?
C12' H12A 0.9700 . ?
C12' H12B 0.9700 . ?
C13' C14' 1.373(8) . ?
C13' C18' 1.379(8) . ?
C14' C15' 1.390(11) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.355(13) . ?
C15' H15' 0.9300 . ?
C16' C17' 1.363(12) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.359(10) . ?
C17' H17' 0.9300 . ?
C18' H18' 0.9300 . ?
C19' C20' 1.382(7) . ?
C19' C24' 1.390(7) . ?
C20' C21' 1.372(8) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.361(10) . ?
C21' H21' 0.9300 . ?
C22' C23' 1.363(9) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.389(8) . ?
C23' H23' 0.9300 . ?
C24' H24' 0.9300 . ?
C25' C26' 1.498(7) . ?
C26' C27' 1.374(7) . ?
C26' C31' 1.380(7) . ?
C27' C28' 1.383(8) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.364(9) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.358(8) . ?
C30' C31' 1.387(7) . ?
C30' H30' 0.9300 . ?
C31' H31' 0.9300 . ?
C32' C37' 1.371(9) . ?
C32' C33' 1.371(9) . ?
C33' C34' 1.388(11) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.374(13) . ?
C34' H34' 0.9300 . ?
C35' C36' 1.381(11) . ?
C35' C38' 1.516(11) . ?
C36' C37' 1.383(9) . ?
C36' H36' 0.9300 . ?
C37' H37' 0.9300 . ?
C38' H38A 0.9600 . ?
C38' H38B 0.9600 . ?
C38' H38C 0.9600 . ?
S1 O1 1.422(4) . ?
S1 O2 1.427(4) . ?
S1 N1 1.691(4) . ?
S1 C32 1.745(6) . ?
F1 C29 1.362(6) . ?
O3 C11 1.367(6) . ?
O3 C7 1.384(6) . ?
O4 C11 1.191(6) . ?
O5 C25 1.201(6) . ?
N1 C5 1.425(6) . ?
N1 C8 1.433(6) . ?
N2 C25 1.361(7) . ?
N2 C10 1.446(6) . ?
N2 H2 0.86(5) . ?
C1 C2 1.383(10) . ?
C1 C6 1.392(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C6 C7 1.441(7) . ?
C7 C8 1.330(7) . ?
C8 C9 1.504(7) . ?
C9 C19 1.515(7) . ?
C9 C10 1.570(7) . ?
C9 H9 0.9800 . ?
C10 C11 1.533(6) . ?
C10 C12 1.556(7) . ?
C12 C13 1.505(8) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C18 1.366(8) . ?
C13 C14 1.367(8) . ?
C14 C15 1.373(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.322(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.384(7) . ?
C19 C20 1.390(7) . ?
C20 C21 1.375(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.502(7) . ?
C26 C31 1.379(7) . ?
C26 C27 1.391(7) . ?
C27 C28 1.387(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.352(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(8) . ?
C30 C31 1.387(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.375(9) . ?
C32 C37 1.378(8) . ?
C33 C34 1.388(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(9) . ?
C35 C38 1.496(10) . ?
C36 C37 1.369(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O4 0.86(5) 2.16(4) 2.611(6) 112(4) .
N2' H2' O4' 0.82(5) 2.18(5) 2.608(5) 113(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1' S1' N1' C8' 38.4(4) . . . . ?
O2' S1' N1' C8' 167.8(4) . . . . ?
C32' S1' N1' C8' -78.0(4) . . . . ?
O1' S1' N1' C5' -174.6(4) . . . . ?
O2' S1' N1' C5' -45.3(4) . . . . ?
C32' S1' N1' C5' 69.0(4) . . . . ?
C6' C1' C2' C3' -0.4(9) . . . . ?
C1' C2' C3' C4' 1.4(10) . . . . ?
C2' C3' C4' C5' -2.0(9) . . . . ?
C3' C4' C5' C6' 1.7(8) . . . . ?
C3' C4' C5' N1' 179.9(5) . . . . ?
C8' N1' C5' C6' -1.9(5) . . . . ?
S1' N1' C5' C6' -153.9(3) . . . . ?
C8' N1' C5' C4' 179.7(5) . . . . ?
S1' N1' C5' C4' 27.8(7) . . . . ?
C2' C1' C6' C5' 0.1(8) . . . . ?
C2' C1' C6' C7' 180.0(6) . . . . ?
C4' C5' C6' C1' -0.8(8) . . . . ?
N1' C5' C6' C1' -179.4(4) . . . . ?
C4' C5' C6' C7' 179.3(5) . . . . ?
N1' C5' C6' C7' 0.8(5) . . . . ?
C11' O3' C7' C8' -8.1(7) . . . . ?
C11' O3' C7' C6' 171.2(4) . . . . ?
C1' C6' C7' C8' -179.0(5) . . . . ?
C5' C6' C7' C8' 0.8(6) . . . . ?
C1' C6' C7' O3' 1.6(9) . . . . ?
C5' C6' C7' O3' -178.5(4) . . . . ?
O3' C7' C8' N1' 177.3(4) . . . . ?
C6' C7' C8' N1' -2.0(6) . . . . ?
O3' C7' C8' C9' 2.5(8) . . . . ?
C6' C7' C8' C9' -176.8(4) . . . . ?
C5' N1' C8' C7' 2.4(5) . . . . ?
S1' N1' C8' C7' 153.6(4) . . . . ?
C5' N1' C8' C9' 176.8(5) . . . . ?
S1' N1' C8' C9' -32.1(6) . . . . ?
C7' C8' C9' C19' -95.9(6) . . . . ?
N1' C8' C9' C19' 90.5(5) . . . . ?
C7' C8' C9' C10' 26.9(6) . . . . ?
N1' C8' C9' C10' -146.7(4) . . . . ?
C25' N2' C10' C11' 175.7(5) . . . . ?
C25' N2' C10' C12' 59.9(6) . . . . ?
C25' N2' C10' C9' -64.1(6) . . . . ?
C19' C9' C10' N2' -42.6(5) . . . . ?
C8' C9' C10' N2' -165.9(3) . . . . ?
C19' C9' C10' C11' 74.0(5) . . . . ?
C8' C9' C10' C11' -49.4(5) . . . . ?
C19' C9' C10' C12' -166.6(4) . . . . ?
C8' C9' C10' C12' 70.0(4) . . . . ?
C7' O3' C11' O4' 163.6(5) . . . . ?
C7' O3' C11' C10' -19.5(6) . . . . ?
N2' C10' C11' O4' -12.5(6) . . . . ?
C12' C10' C11' O4' 105.4(5) . . . . ?
C9' C10' C11' O4' -133.4(5) . . . . ?
N2' C10' C11' O3' 170.8(4) . . . . ?
C12' C10' C11' O3' -71.3(5) . . . . ?
C9' C10' C11' O3' 49.9(5) . . . . ?
N2' C10' C12' C13' 55.5(6) . . . . ?
C11' C10' C12' C13' -58.4(5) . . . . ?
C9' C10' C12' C13' -179.9(4) . . . . ?
C10' C12' C13' C14' 88.9(6) . . . . ?
C10' C12' C13' C18' -90.9(6) . . . . ?
C18' C13' C14' C15' 2.1(10) . . . . ?
C12' C13' C14' C15' -177.8(6) . . . . ?
C13' C14' C15' C16' -0.7(12) . . . . ?
C14' C15' C16' C17' -0.4(14) . . . . ?
C15' C16' C17' C18' 0.1(15) . . . . ?
C16' C17' C18' C13' 1.3(13) . . . . ?
C14' C13' C18' C17' -2.4(10) . . . . ?
C12' C13' C18' C17' 177.4(7) . . . . ?
C8' C9' C19' C20' -133.4(5) . . . . ?
C10' C9' C19' C20' 108.0(5) . . . . ?
C8' C9' C19' C24' 46.1(6) . . . . ?
C10' C9' C19' C24' -72.5(6) . . . . ?
C24' C19' C20' C21' -1.3(8) . . . . ?
C9' C19' C20' C21' 178.2(5) . . . . ?
C19' C20' C21' C22' 2.2(10) . . . . ?
C20' C21' C22' C23' -0.9(10) . . . . ?
C21' C22' C23' C24' -1.3(10) . . . . ?
C22' C23' C24' C19' 2.2(8) . . . . ?
C20' C19' C24' C23' -0.9(7) . . . . ?
C9' C19' C24' C23' 179.6(5) . . . . ?
C10' N2' C25' O5' 7.4(8) . . . . ?
C10' N2' C25' C26' -171.2(4) . . . . ?
O5' C25' C26' C27' 25.2(8) . . . . ?
N2' C25' C26' C27' -156.2(5) . . . . ?
O5' C25' C26' C31' -152.4(6) . . . . ?
N2' C25' C26' C31' 26.3(7) . . . . ?
C31' C26' C27' C28' -0.4(9) . . . . ?
C25' C26' C27' C28' -178.1(6) . . . . ?
C26' C27' C28' C29' 0.5(11) . . . . ?
C27' C28' C29' F1' 179.1(6) . . . . ?
C27' C28' C29' C30' -0.2(11) . . . . ?
F1' C29' C30' C31' -179.5(5) . . . . ?
C28' C29' C30' C31' -0.2(10) . . . . ?
C27' C26' C31' C30' 0.0(8) . . . . ?
C25' C26' C31' C30' 177.6(5) . . . . ?
C29' C30' C31' C26' 0.3(9) . . . . ?
O1' S1' C32' C37' 170.3(4) . . . . ?
O2' S1' C32' C37' 36.4(5) . . . . ?
N1' S1' C32' C37' -76.1(5) . . . . ?
O1' S1' C32' C33' -12.2(6) . . . . ?
O2' S1' C32' C33' -146.2(5) . . . . ?
N1' S1' C32' C33' 101.3(5) . . . . ?
C37' C32' C33' C34' 0.8(10) . . . . ?
S1' C32' C33' C34' -176.6(5) . . . . ?
C32' C33' C34' C35' 0.0(12) . . . . ?
C33' C34' C35' C36' -1.6(12) . . . . ?
C33' C34' C35' C38' 178.0(8) . . . . ?
C34' C35' C36' C37' 2.4(11) . . . . ?
C38' C35' C36' C37' -177.2(7) . . . . ?
C33' C32' C37' C36' 0.0(9) . . . . ?
S1' C32' C37' C36' 177.4(5) . . . . ?
C35' C36' C37' C32' -1.7(10) . . . . ?
O1 S1 N1 C5 178.1(4) . . . . ?
O2 S1 N1 C5 -53.3(5) . . . . ?
C32 S1 N1 C5 61.7(5) . . . . ?
O1 S1 N1 C8 43.5(4) . . . . ?
O2 S1 N1 C8 172.1(4) . . . . ?
C32 S1 N1 C8 -72.9(4) . . . . ?
C6 C1 C2 C3 0.8(11) . . . . ?
C1 C2 C3 C4 -1.1(13) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C3 C4 C5 N1 177.3(6) . . . . ?
C8 N1 C5 C6 -1.3(6) . . . . ?
S1 N1 C5 C6 -141.6(4) . . . . ?
C8 N1 C5 C4 -179.5(6) . . . . ?
S1 N1 C5 C4 40.1(8) . . . . ?
C4 C5 C6 C1 0.6(9) . . . . ?
N1 C5 C6 C1 -177.8(5) . . . . ?
C4 C5 C6 C7 178.7(6) . . . . ?
N1 C5 C6 C7 0.2(6) . . . . ?
C2 C1 C6 C5 -0.6(9) . . . . ?
C2 C1 C6 C7 -178.0(7) . . . . ?
C11 O3 C7 C8 -14.1(7) . . . . ?
C11 O3 C7 C6 160.8(5) . . . . ?
C5 C6 C7 C8 1.0(7) . . . . ?
C1 C6 C7 C8 178.7(6) . . . . ?
C5 C6 C7 O3 -174.5(5) . . . . ?
C1 C6 C7 O3 3.2(11) . . . . ?
O3 C7 C8 N1 173.7(5) . . . . ?
C6 C7 C8 N1 -1.8(6) . . . . ?
O3 C7 C8 C9 8.1(8) . . . . ?
C6 C7 C8 C9 -167.3(5) . . . . ?
C5 N1 C8 C7 1.8(5) . . . . ?
S1 N1 C8 C7 141.8(4) . . . . ?
C5 N1 C8 C9 166.6(5) . . . . ?
S1 N1 C8 C9 -53.5(7) . . . . ?
C7 C8 C9 C19 -98.4(6) . . . . ?
N1 C8 C9 C19 99.0(6) . . . . ?
C7 C8 C9 C10 24.9(6) . . . . ?
N1 C8 C9 C10 -137.7(5) . . . . ?
C25 N2 C10 C11 -179.5(5) . . . . ?
C25 N2 C10 C12 64.2(6) . . . . ?
C25 N2 C10 C9 -59.7(6) . . . . ?
C8 C9 C10 N2 -165.9(4) . . . . ?
C19 C9 C10 N2 -39.5(5) . . . . ?
C8 C9 C10 C11 -49.9(5) . . . . ?
C19 C9 C10 C11 76.5(5) . . . . ?
C8 C9 C10 C12 69.5(5) . . . . ?
C19 C9 C10 C12 -164.2(4) . . . . ?
C7 O3 C11 O4 166.5(5) . . . . ?
C7 O3 C11 C10 -16.3(6) . . . . ?
N2 C10 C11 O4 -13.1(7) . . . . ?
C12 C10 C11 O4 106.0(5) . . . . ?
C9 C10 C11 O4 -133.2(5) . . . . ?
N2 C10 C11 O3 170.0(4) . . . . ?
C12 C10 C11 O3 -71.0(5) . . . . ?
C9 C10 C11 O3 49.9(6) . . . . ?
N2 C10 C12 C13 49.4(6) . . . . ?
C11 C10 C12 C13 -65.0(6) . . . . ?
C9 C10 C12 C13 173.8(4) . . . . ?
C10 C12 C13 C18 -101.2(6) . . . . ?
C10 C12 C13 C14 80.1(6) . . . . ?
C18 C13 C14 C15 1.3(9) . . . . ?
C12 C13 C14 C15 -180.0(6) . . . . ?
C13 C14 C15 C16 -1.3(12) . . . . ?
C14 C15 C16 C17 0.6(15) . . . . ?
C15 C16 C17 C18 0.1(16) . . . . ?
C14 C13 C18 C17 -0.7(10) . . . . ?
C12 C13 C18 C17 -179.4(7) . . . . ?
C16 C17 C18 C13 -0.1(14) . . . . ?
C8 C9 C19 C24 47.0(7) . . . . ?
C10 C9 C19 C24 -72.6(6) . . . . ?
C8 C9 C19 C20 -136.2(5) . . . . ?
C10 C9 C19 C20 104.2(5) . . . . ?
C24 C19 C20 C21 0.0(9) . . . . ?
C9 C19 C20 C21 -176.9(5) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C20 C21 C22 C23 -0.4(12) . . . . ?
C21 C22 C23 C24 0.0(12) . . . . ?
C22 C23 C24 C19 0.3(11) . . . . ?
C20 C19 C24 C23 -0.3(9) . . . . ?
C9 C19 C24 C23 176.5(6) . . . . ?
C10 N2 C25 O5 -6.6(9) . . . . ?
C10 N2 C25 C26 171.8(4) . . . . ?
O5 C25 C26 C31 145.9(6) . . . . ?
N2 C25 C26 C31 -32.6(7) . . . . ?
O5 C25 C26 C27 -30.3(8) . . . . ?
N2 C25 C26 C27 151.2(5) . . . . ?
C31 C26 C27 C28 0.9(8) . . . . ?
C25 C26 C27 C28 177.2(5) . . . . ?
C26 C27 C28 C29 -1.4(9) . . . . ?
C27 C28 C29 F1 -178.5(5) . . . . ?
C27 C28 C29 C30 1.5(9) . . . . ?
C28 C29 C30 C31 -0.9(9) . . . . ?
F1 C29 C30 C31 179.1(5) . . . . ?
C27 C26 C31 C30 -0.3(8) . . . . ?
C25 C26 C31 C30 -176.4(5) . . . . ?
C29 C30 C31 C26 0.3(8) . . . . ?
O1 S1 C32 C33 -20.9(5) . . . . ?
O2 S1 C32 C33 -155.6(5) . . . . ?
N1 S1 C32 C33 91.7(5) . . . . ?
O1 S1 C32 C37 164.0(4) . . . . ?
O2 S1 C32 C37 29.3(5) . . . . ?
N1 S1 C32 C37 -83.4(5) . . . . ?
C37 C32 C33 C34 1.8(9) . . . . ?
S1 C32 C33 C34 -173.2(5) . . . . ?
C32 C33 C34 C35 0.0(11) . . . . ?
C33 C34 C35 C36 -2.1(10) . . . . ?
C33 C34 C35 C38 178.3(7) . . . . ?
C34 C35 C36 C37 2.5(10) . . . . ?
C38 C35 C36 C37 -177.9(6) . . . . ?
C35 C36 C37 C32 -0.8(10) . . . . ?
C33 C32 C37 C36 -1.4(9) . . . . ?
S1 C32 C37 C36 173.6(5) . . . . ?
