#------------------------------------------------------------------------------
#$Date: 2020-09-06 10:25:36 +0200 (dom 06 de sep de 2020) $
#$Revision: 255993 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/68/7126857.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_7126857
loop_
_publ_author_name
'Short, Jonathan I.'
'Blundell, Toby J.'
'Krivickas, Sara J.'
'Yang, Songjie'
'Wallis, John D.'
'Akutsu, Hiroki'
'Nakazawa, Yasuhiro'
'Martin, Lee'
_publ_section_title
;
 Chiral molecular conductor with an insulator-metal transition close to
 room temperature.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9497
_journal_page_last               9500
_journal_paper_doi               10.1039/d0cc04094k
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C20 H19 N1 O1 S8), 0.5(C12 N4 H4)'
_chemical_formula_sum            'C46 H40 N4 O2 S16'
_chemical_formula_weight         1193.81
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.841(6)
_cell_angle_beta                 81.637(6)
_cell_angle_gamma                87.168(6)
_cell_formula_units_Z            1
_cell_length_a                   23.723(2)
_cell_length_b                   4.8570(5)
_cell_length_c                   11.6968(10)
_cell_measurement_reflns_used    8920
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.85
_cell_volume                     1331.8(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12839
_diffrn_reflns_point_group_measured_fraction_full 0.833
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.286
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.49
_refine_ls_abs_structure_details
;
 Flack x determined using 1670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     710
_refine_ls_number_reflns         9915
_refine_ls_number_restraints     322
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1898P)²+0.7098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.3145
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    0.668
_reflns_Friedel_fraction_max     0.627
_reflns_number_gt                5983
_reflns_number_total             9915
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0cc04094k2.cif
_cod_data_source_block           M180514A
_cod_depositor_comments
'Adding full bibliography for 7126856--7126857.cif.'
_cod_database_code               7126857
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+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 0.5121(3) 0.2859(15) 0.1616(5) 0.0767(11) Uani 0.870(2) 1 d D . P A -1
S2 S 0.4470(3) -0.1216(14) -0.0254(5) 0.0743(11) Uani 0.870(2) 1 d D . P A -1
S3 S 0.3991(3) 0.3091(15) 0.3036(5) 0.0739(10) Uani 0.870(2) 1 d D . P A -1
S4 S 0.3456(2) -0.0423(14) 0.1482(5) 0.0698(10) Uani 0.870(2) 1 d D . P A -1
S5 S 0.2828(3) 0.3063(14) 0.4915(5) 0.0736(11) Uani 0.870(2) 1 d D . P A -1
S6 S 0.2308(2) -0.0428(14) 0.3322(5) 0.0717(10) Uani 0.870(2) 1 d D . P A -1
S7 S 0.1823(3) 0.3626(14) 0.6694(5) 0.0667(10) Uani 0.870(2) 1 d D . P A -1
S8 S 0.1169(3) -0.0302(14) 0.4764(5) 0.0708(10) Uani 0.870(2) 1 d D . P A -1
O1 O 0.0090(5) 0.027(2) 0.8209(11) 0.081(3) Uani 0.870(2) 1 d D . P A -1
N1 N -0.0229(6) 0.457(4) 0.8575(19) 0.132(8) Uani 0.870(2) 1 d D . P A -1
H1 H -0.012664 0.622701 0.864583 0.158 Uiso 0.870(2) 1 calc R U P A -1
C1 C 0.5306(9) 0.231(4) 0.0071(16) 0.094(5) Uani 0.870(2) 1 d D . P A -1
H1A H 0.508394 0.363024 -0.032760 0.112 Uiso 0.870(2) 1 calc R U P A -1
H1B H 0.570550 0.266261 -0.015354 0.112 Uiso 0.870(2) 1 calc R U P A -1
C2 C 0.5200(7) -0.060(4) -0.0315(17) 0.093(5) Uani 0.870(2) 1 d D . P A -1
H2A H 0.536954 -0.192386 0.017273 0.111 Uiso 0.870(2) 1 calc R U P A -1
H2B H 0.538798 -0.088951 -0.110170 0.111 Uiso 0.870(2) 1 calc R U P A -1
C3 C 0.4408(6) 0.192(3) 0.1793(11) 0.060(3) Uani 0.870(2) 1 d D . P A -1
C4 C 0.4171(6) 0.026(3) 0.1070(11) 0.064(3) Uani 0.870(2) 1 d D . P A -1
C5 C 0.3384(7) 0.135(3) 0.2828(12) 0.066(3) Uani 0.870(2) 1 d D . P A -1
C6 C 0.2911(6) 0.138(3) 0.3614(13) 0.065(3) Uani 0.870(2) 1 d D . P A -1
C7 C 0.2113(6) 0.218(3) 0.5349(11) 0.059(3) Uani 0.870(2) 1 d D . P A -1
C8 C 0.1886(6) 0.068(3) 0.4604(11) 0.064(3) Uani 0.870(2) 1 d D . P A -1
C9 C 0.1124(6) 0.216(3) 0.6921(11) 0.057(3) Uani 0.870(2) 1 d D . P A -1
H9 H 0.117271 0.024819 0.717740 0.068 Uiso 0.870(2) 1 calc R U P A -1
C10 C 0.0851(6) 0.212(3) 0.5828(11) 0.059(3) Uani 0.870(2) 1 d D . P A -1
H10A H 0.086528 0.394123 0.549036 0.071 Uiso 0.870(2) 1 calc R U P A -1
H10B H 0.045271 0.171997 0.603549 0.071 Uiso 0.870(2) 1 calc R U P A -1
C11 C 0.0767(6) 0.381(3) 0.7924(14) 0.068(4) Uani 0.870(2) 1 d D . P A -1
H11A H 0.071789 0.571882 0.769419 0.082 Uiso 0.870(2) 1 calc R U P A -1
H11B H 0.096873 0.377038 0.858922 0.082 Uiso 0.870(2) 1 calc R U P A -1
C12 C 0.0176(6) 0.259(3) 0.8256(12) 0.063(3) Uani 0.870(2) 1 d D . P A -1
C13 C -0.0839(15) 0.405(9) 0.881(4) 0.218(9) Uani 0.870(2) 1 d D U P A -1
H13 H -0.085722 0.209347 0.861916 0.262 Uiso 0.870(2) 1 calc R U P A -1
C14 C -0.1244(11) 0.560(7) 0.802(3) 0.211(11) Uani 0.870(2) 1 d D U P A -1
H14A H -0.107751 0.541750 0.722544 0.253 Uiso 0.870(2) 1 calc R U P A -1
H14B H -0.160980 0.479680 0.813269 0.253 Uiso 0.870(2) 1 calc R U P A -1
H14C H -0.128929 0.751304 0.823163 0.253 Uiso 0.870(2) 1 calc R U P A -1
C15 C -0.1053(10) 0.422(7) 0.997(2) 0.230(8) Uani 0.870(2) 1 d D U P A -1
C16 C -0.1635(9) 0.387(6) 1.032(2) 0.230(8) Uani 0.870(2) 1 d D . P A -1
H16 H -0.187629 0.356190 0.977866 0.276 Uiso 0.870(2) 1 calc R U P A -1
C17 C -0.1850(8) 0.397(6) 1.151(3) 0.230(8) Uani 0.870(2) 1 d D . P A -1
H17 H -0.223880 0.382260 1.174843 0.276 Uiso 0.870(2) 1 calc R U P A -1
C18 C -0.1483(10) 0.430(7) 1.233(2) 0.230(8) Uani 0.870(2) 1 d D . P A -1
H18 H -0.161766 0.414038 1.310900 0.276 Uiso 0.870(2) 1 calc R U P A -1
C19 C -0.0913(10) 0.487(8) 1.196(2) 0.230(8) Uani 0.870(2) 1 d D . P A -1
H19 H -0.067936 0.536059 1.249581 0.276 Uiso 0.870(2) 1 calc R U P A -1
C20 C -0.0704(8) 0.468(7) 1.079(3) 0.230(8) Uani 0.870(2) 1 d D . P A -1
H20 H -0.031586 0.486288 1.055336 0.276 Uiso 0.870(2) 1 calc R U P A -1
S51 S 0.5119(10) 0.774(6) 0.149(2) 0.0767(11) Uani 0.130(2) 1 d D . P A -2
S52 S 0.4476(11) 0.355(6) -0.036(2) 0.0743(11) Uani 0.130(2) 1 d D . P A -2
S53 S 0.4002(10) 0.778(6) 0.296(2) 0.0739(10) Uani 0.130(2) 1 d D . P A -2
S54 S 0.3455(9) 0.426(6) 0.1377(19) 0.0698(10) Uani 0.130(2) 1 d D . P A -2
S55 S 0.2849(10) 0.768(6) 0.485(2) 0.0736(11) Uani 0.130(2) 1 d D . P A -2
S56 S 0.2320(10) 0.426(6) 0.3226(19) 0.0717(10) Uani 0.130(2) 1 d D . P A -2
S57 S 0.1828(10) 0.840(5) 0.6586(18) 0.0667(10) Uani 0.130(2) 1 d D . P A -2
S58 S 0.1184(10) 0.444(6) 0.465(2) 0.0708(10) Uani 0.130(2) 1 d D . P A -2
O51 O 0.004(3) 0.530(11) 0.804(7) 0.081(3) Uani 0.130(2) 1 d D . P A -2
N51 N -0.011(2) 0.921(16) 0.897(8) 0.132(8) Uani 0.130(2) 1 d D . P A -2
H51 H 0.009147 0.968026 0.948037 0.158 Uiso 0.130(2) 1 calc R U P A -2
C51 C 0.531(3) 0.705(17) -0.003(4) 0.094(5) Uani 0.130(2) 1 d D . P A -2
H51A H 0.508415 0.830486 -0.045901 0.112 Uiso 0.130(2) 1 calc R U P A -2
H51B H 0.570716 0.740391 -0.026554 0.112 Uiso 0.130(2) 1 calc R U P A -2
C52 C 0.5204(16) 0.408(17) -0.035(7) 0.093(5) Uani 0.130(2) 1 d D . P A -2
H52A H 0.534808 0.284177 0.020912 0.111 Uiso 0.130(2) 1 calc R U P A -2
H52B H 0.541475 0.363578 -0.110253 0.111 Uiso 0.130(2) 1 calc R U P A -2
C53 C 0.4415(16) 0.661(14) 0.171(4) 0.060(3) Uani 0.130(2) 1 d D . P A -2
C54 C 0.4182(16) 0.483(15) 0.102(4) 0.064(3) Uani 0.130(2) 1 d D . P A -2
C55 C 0.3388(18) 0.616(16) 0.271(4) 0.066(3) Uani 0.130(2) 1 d D . P A -2
C56 C 0.2913(18) 0.619(16) 0.350(4) 0.065(3) Uani 0.130(2) 1 d D . P A -2
C57 C 0.2137(16) 0.675(15) 0.529(4) 0.059(3) Uani 0.130(2) 1 d D . P A -2
C58 C 0.1909(15) 0.526(15) 0.454(4) 0.064(3) Uani 0.130(2) 1 d D . P A -2
C59 C 0.1134(15) 0.691(11) 0.680(3) 0.057(3) Uani 0.130(2) 1 d D . P A -2
H59 H 0.118211 0.498836 0.703793 0.068 Uiso 0.130(2) 1 calc R U P A -2
C60 C 0.0874(18) 0.696(12) 0.568(4) 0.059(3) Uani 0.130(2) 1 d D . P A -2
H60A H 0.091461 0.876840 0.533940 0.071 Uiso 0.130(2) 1 calc R U P A -2
H60B H 0.046914 0.666998 0.586906 0.071 Uiso 0.130(2) 1 calc R U P A -2
C61 C 0.077(2) 0.853(15) 0.779(5) 0.068(4) Uani 0.130(2) 1 d D . P A -2
H61A H 0.075750 1.046396 0.758362 0.082 Uiso 0.130(2) 1 calc R U P A -2
H61B H 0.096564 0.836693 0.847001 0.082 Uiso 0.130(2) 1 calc R U P A -2
C62 C 0.016(2) 0.759(12) 0.811(6) 0.063(3) Uani 0.130(2) 1 d D . P A -2
C63 C -0.070(3) 1.03(2) 0.914(9) 0.218(9) Uani 0.130(2) 1 d D U P A -2
H63 H -0.086026 0.983913 0.843962 0.262 Uiso 0.130(2) 1 calc R U P A -2
C64 C -0.080(7) 1.35(2) 0.93(2) 0.211(11) Uani 0.130(2) 1 d D U P A -2
H64A H -0.057611 1.445800 0.869035 0.253 Uiso 0.130(2) 1 calc R U P A -2
H64B H -0.119574 1.406336 0.932452 0.253 Uiso 0.130(2) 1 calc R U P A -2
H64C H -0.068364 1.406538 1.003388 0.253 Uiso 0.130(2) 1 calc R U P A -2
C65 C -0.102(3) 0.89(3) 1.003(9) 0.230(8) Uani 0.130(2) 1 d D U P A -2
C66 C -0.161(3) 0.96(3) 1.027(10) 0.230(8) Uani 0.130(2) 1 d D . P A -2
H66 H -0.180258 1.027563 0.968653 0.276 Uiso 0.130(2) 1 calc R U P A -2
C67 C -0.190(3) 0.91(3) 1.138(11) 0.230(8) Uani 0.130(2) 1 d D . P A -2
H67 H -0.228926 0.955687 1.153640 0.276 Uiso 0.130(2) 1 calc R U P A -2
C68 C -0.160(5) 0.81(4) 1.225(9) 0.230(8) Uani 0.130(2) 1 d D . P A -2
H68 H -0.179733 0.789718 1.299508 0.276 Uiso 0.130(2) 1 calc R U P A -2
C69 C -0.102(5) 0.74(4) 1.201(10) 0.230(8) Uani 0.130(2) 1 d D . P A -2
H69 H -0.082848 0.664324 1.258610 0.276 Uiso 0.130(2) 1 calc R U P A -2
C70 C -0.073(3) 0.78(3) 1.090(11) 0.230(8) Uani 0.130(2) 1 d D . P A -2
H70 H -0.034266 0.736816 1.074451 0.276 Uiso 0.130(2) 1 calc R U P A -2
S9 S 0.0665(3) -0.0989(14) 1.0619(5) 0.0788(11) Uani 0.870(2) 1 d D . P A -3
S10 S 0.1316(3) -0.5416(14) 1.2490(5) 0.0754(11) Uani 0.870(2) 1 d D . P A -3
S11 S 0.1807(3) -0.1359(14) 0.9180(5) 0.0751(11) Uani 0.870(2) 1 d D . P A -3
S12 S 0.2334(3) -0.5156(14) 1.0742(5) 0.0706(10) Uani 0.870(2) 1 d D . P A -3
S13 S 0.2962(3) -0.1975(14) 0.7303(5) 0.0718(10) Uani 0.870(2) 1 d D . P A -3
S14 S 0.3482(3) -0.5712(14) 0.8897(5) 0.0747(11) Uani 0.870(2) 1 d D . P A -3
S15 S 0.3970(3) -0.1898(14) 0.5532(5) 0.0707(10) Uani 0.870(2) 1 d D . P A -3
S16 S 0.4616(3) -0.6169(14) 0.7465(5) 0.0683(10) Uani 0.870(2) 1 d D . P A -3
O2 O 0.5693(5) -0.604(2) 0.4059(10) 0.077(3) Uani 0.870(2) 1 d D . P A -3
N2 N 0.6015(7) -0.172(3) 0.3697(18) 0.126(7) Uani 0.870(2) 1 d D . P A -3
H2 H 0.592775 0.001444 0.379509 0.152 Uiso 0.870(2) 1 calc R U P A -3
C21 C 0.0468(7) -0.148(4) 1.2165(16) 0.093(5) Uani 0.870(2) 1 d D . P A -3
H21A H 0.068647 -0.026888 1.256883 0.111 Uiso 0.870(2) 1 calc R U P A -3
H21B H 0.006811 -0.091662 1.237294 0.111 Uiso 0.870(2) 1 calc R U P A -3
C22 C 0.0555(7) -0.426(4) 1.2569(15) 0.078(4) Uani 0.870(2) 1 d D . P A -3
H22A H 0.037038 -0.550583 1.211119 0.094 Uiso 0.870(2) 1 calc R U P A -3
H22B H 0.037277 -0.438065 1.336389 0.094 Uiso 0.870(2) 1 calc R U P A -3
C23 C 0.1365(6) -0.239(3) 1.0438(12) 0.064(3) Uani 0.870(2) 1 d D . P A -3
C24 C 0.1627(7) -0.405(3) 1.1165(12) 0.063(3) Uani 0.870(2) 1 d D . P A -3
C25 C 0.2409(6) -0.336(4) 0.9402(13) 0.070(4) Uani 0.870(2) 1 d D . P A -3
C26 C 0.2880(6) -0.366(3) 0.8632(12) 0.066(3) Uani 0.870(2) 1 d D . P A -3
C27 C 0.3669(6) -0.313(3) 0.6882(12) 0.060(3) Uani 0.870(2) 1 d D . P A -3
C28 C 0.3910(6) -0.480(3) 0.7645(12) 0.068(4) Uani 0.870(2) 1 d D . P A -3
C29 C 0.4684(6) -0.373(3) 0.5286(11) 0.059(3) Uani 0.870(2) 1 d D . P A -3
H29 H 0.464637 -0.562625 0.502943 0.071 Uiso 0.870(2) 1 calc R U P A -3
C30 C 0.4935(6) -0.378(3) 0.6410(12) 0.063(3) Uani 0.870(2) 1 d D . P A -3
H30A H 0.488980 -0.194578 0.674367 0.076 Uiso 0.870(2) 1 calc R U P A -3
H30B H 0.534010 -0.425624 0.623873 0.076 Uiso 0.870(2) 1 calc R U P A -3
C31 C 0.5038(7) -0.216(3) 0.4326(13) 0.067(3) Uani 0.870(2) 1 d D . P A -3
H31A H 0.484214 -0.205244 0.365345 0.080 Uiso 0.870(2) 1 calc R U P A -3
H31B H 0.508024 -0.029518 0.458516 0.080 Uiso 0.870(2) 1 calc R U P A -3
C32 C 0.5598(6) -0.354(4) 0.4016(13) 0.075(4) Uani 0.870(2) 1 d D . P A -3
C33 C 0.6677(10) -0.265(5) 0.314(4) 0.212(15) Uani 0.870(2) 1 d D U P A -3
H33 H 0.674814 -0.460320 0.330097 0.254 Uiso 0.870(2) 1 calc R U P A -3
C34 C 0.6978(11) -0.087(5) 0.397(4) 0.225(15) Uani 0.870(2) 1 d D U P A -3
H34A H 0.738475 -0.113784 0.378046 0.270 Uiso 0.870(2) 1 calc R U P A -3
H34B H 0.686984 0.104310 0.389419 0.270 Uiso 0.870(2) 1 calc R U P A -3
H34C H 0.686413 -0.143395 0.475723 0.270 Uiso 0.870(2) 1 calc R U P A -3
C35 C 0.6620(14) -0.229(9) 0.1642(18) 0.257(11) Uani 0.870(2) 1 d D . P A -3
C36 C 0.6797(14) 0.015(7) 0.109(3) 0.257(11) Uani 0.870(2) 1 d D . P A -3
H36 H 0.681333 0.174054 0.152476 0.308 Uiso 0.870(2) 1 calc R U P A -3
C37 C 0.6948(14) 0.021(7) -0.011(3) 0.257(11) Uani 0.870(2) 1 d D . P A -3
H37 H 0.706955 0.182304 -0.047765 0.308 Uiso 0.870(2) 1 calc R U P A -3
C38 C 0.6914(15) -0.217(9) -0.0761(18) 0.257(11) Uani 0.870(2) 1 d D . P A -3
H38 H 0.700033 -0.212233 -0.156176 0.308 Uiso 0.870(2) 1 calc R U P A -3
C39 C 0.6750(15) -0.463(7) -0.021(3) 0.257(11) Uani 0.870(2) 1 d D . P A -3
H39 H 0.674361 -0.622616 -0.064043 0.308 Uiso 0.870(2) 1 calc R U P A -3
C40 C 0.6597(14) -0.467(7) 0.099(3) 0.257(11) Uani 0.870(2) 1 d D . P A -3
H40 H 0.648015 -0.629617 0.135700 0.308 Uiso 0.870(2) 1 calc R U P A -3
S59 S 0.0653(10) 0.361(6) 1.052(2) 0.0788(11) Uani 0.130(2) 1 d D . P A -4
S60 S 0.1325(11) -0.080(6) 1.237(2) 0.0754(11) Uani 0.130(2) 1 d D . P A -4
S61 S 0.1819(10) 0.338(6) 0.911(2) 0.0751(11) Uani 0.130(2) 1 d D . P A -4
S62 S 0.2342(9) -0.048(5) 1.065(2) 0.0706(10) Uani 0.130(2) 1 d D . P A -4
S63 S 0.2969(10) 0.276(6) 0.721(2) 0.0718(10) Uani 0.130(2) 1 d D . P A -4
S64 S 0.3481(10) -0.104(6) 0.879(2) 0.0747(11) Uani 0.130(2) 1 d D . P A -4
S65 S 0.3975(10) 0.284(5) 0.545(2) 0.0707(10) Uani 0.130(2) 1 d D . P A -4
S66 S 0.4619(9) -0.147(5) 0.739(2) 0.0683(10) Uani 0.130(2) 1 d D . P A -4
O52 O 0.560(3) -0.134(9) 0.402(7) 0.077(3) Uani 0.130(2) 1 d D . P A -4
N52 N 0.599(2) 0.287(12) 0.368(9) 0.126(7) Uani 0.130(2) 1 d D . P A -4
H52 H 0.592458 0.462843 0.371248 0.152 Uiso 0.130(2) 1 calc R U P A -4
C71 C 0.048(3) 0.327(16) 1.207(4) 0.093(5) Uani 0.130(2) 1 d D . P A -4
H71A H 0.071004 0.452551 1.243321 0.111 Uiso 0.130(2) 1 calc R U P A -4
H71B H 0.008561 0.384542 1.229859 0.111 Uiso 0.130(2) 1 calc R U P A -4
C72 C 0.0576(18) 0.056(17) 1.252(6) 0.078(4) Uani 0.130(2) 1 d D . P A -4
H72A H 0.036096 -0.071090 1.213952 0.094 Uiso 0.130(2) 1 calc R U P A -4
H72B H 0.042083 0.057159 1.333767 0.094 Uiso 0.130(2) 1 calc R U P A -4
C73 C 0.1350(15) 0.215(14) 1.031(4) 0.064(3) Uani 0.130(2) 1 d D . P A -4
C74 C 0.1636(16) 0.074(14) 1.109(4) 0.063(3) Uani 0.130(2) 1 d D . P A -4
C75 C 0.2408(18) 0.129(16) 0.931(4) 0.070(4) Uani 0.130(2) 1 d D . P A -4
C76 C 0.2889(18) 0.117(14) 0.855(4) 0.066(3) Uani 0.130(2) 1 d D . P A -4
C77 C 0.3671(16) 0.158(14) 0.679(4) 0.060(3) Uani 0.130(2) 1 d D . P A -4
C78 C 0.3906(15) -0.022(14) 0.752(4) 0.068(4) Uani 0.130(2) 1 d D . P A -4
C79 C 0.4671(15) 0.089(10) 0.518(3) 0.059(3) Uani 0.130(2) 1 d D . P A -4
H79 H 0.463175 -0.096991 0.489183 0.071 Uiso 0.130(2) 1 calc R U P A -4
C80 C 0.4933(18) 0.082(12) 0.629(4) 0.063(3) Uani 0.130(2) 1 d D . P A -4
H80A H 0.490704 0.266760 0.660403 0.076 Uiso 0.130(2) 1 calc R U P A -4
H80B H 0.533524 0.027813 0.609416 0.076 Uiso 0.130(2) 1 calc R U P A -4
C81 C 0.500(2) 0.268(12) 0.426(5) 0.067(3) Uani 0.130(2) 1 d D . P A -4
H81A H 0.479007 0.301319 0.362139 0.080 Uiso 0.130(2) 1 calc R U P A -4
H81B H 0.507466 0.444409 0.458492 0.080 Uiso 0.130(2) 1 calc R U P A -4
C82 C 0.5545(19) 0.117(11) 0.385(7) 0.075(4) Uani 0.130(2) 1 d D . P A -4
C83 C 0.666(2) 0.161(19) 0.340(9) 0.212(15) Uani 0.130(2) 1 d D U P A -4
H83 H 0.668741 -0.020915 0.375397 0.254 Uiso 0.130(2) 1 calc R U P A -4
C84 C 0.692(4) 0.38(3) 0.415(13) 0.225(15) Uani 0.130(2) 1 d D U P A -4
H84A H 0.732726 0.338141 0.410011 0.270 Uiso 0.130(2) 1 calc R U P A -4
H84B H 0.685517 0.559875 0.386590 0.270 Uiso 0.130(2) 1 calc R U P A -4
H84C H 0.674889 0.365797 0.494080 0.270 Uiso 0.130(2) 1 calc R U P A -4
C85 C 0.672(4) 0.12(2) 0.186(8) 0.257(11) Uani 0.130(2) 1 d D . P A -4
C86 C 0.723(5) 0.20(3) 0.123(9) 0.257(11) Uani 0.130(2) 1 d D . P A -4
H86 H 0.739509 0.358975 0.145242 0.308 Uiso 0.130(2) 1 calc R U P A -4
C87 C 0.749(5) 0.05(3) 0.025(9) 0.257(11) Uani 0.130(2) 1 d D . P A -4
H87 H 0.782334 0.109552 -0.016688 0.308 Uiso 0.130(2) 1 calc R U P A -4
C88 C 0.724(7) -0.18(3) -0.008(9) 0.257(11) Uani 0.130(2) 1 d D . P A -4
H88 H 0.741473 -0.287027 -0.071642 0.308 Uiso 0.130(2) 1 calc R U P A -4
C89 C 0.673(7) -0.27(3) 0.054(10) 0.257(11) Uani 0.130(2) 1 d D . P A -4
H89 H 0.655383 -0.420429 0.030483 0.308 Uiso 0.130(2) 1 calc R U P A -4
C90 C 0.647(5) -0.12(3) 0.152(9) 0.257(11) Uani 0.130(2) 1 d D . P A -4
H90 H 0.613200 -0.174012 0.193628 0.308 Uiso 0.130(2) 1 calc R U P A -4
N3 N 0.9583(14) 1.028(10) 0.470(2) 0.362(18) Uani 1 1 d D . . . .
N4 N 0.6311(17) 1.216(10) 0.706(2) 0.362(18) Uani 1 1 d D . . . .
C91 C 0.966(2) 0.314(12) 0.489(3) 0.362(18) Uani 0.5 1 d D . P . .
C92 C 0.9582(18) 0.789(11) 0.4782(19) 0.362(18) Uani 0.5 1 d D . P . .
C93 C 0.9233(17) 0.540(10) 0.513(2) 0.362(18) Uani 0.5 1 d D . P . .
C94 C 0.8578(17) 0.555(10) 0.5610(19) 0.362(18) Uani 0.5 1 d D . P . .
C95 C 0.8123(18) 0.354(10) 0.602(3) 0.362(18) Uani 0.5 1 d D . P . .
H95 H 0.825644 0.170328 0.598077 0.434 Uiso 0.5 1 calc R U P . .
C96 C 0.8164(18) 0.806(10) 0.5828(18) 0.362(18) Uani 0.5 1 d D . P . .
H96 H 0.832705 0.973841 0.564834 0.434 Uiso 0.5 1 calc R U P . .
C97 C 0.7560(17) 0.390(10) 0.642(3) 0.362(18) Uani 0.5 1 d D . P . .
H97 H 0.738128 0.226814 0.661251 0.434 Uiso 0.5 1 calc R U P . .
C98 C 0.7602(18) 0.825(10) 0.6238(18) 0.362(18) Uani 0.5 1 d D . P . .
H98 H 0.745081 1.005968 0.628723 0.434 Uiso 0.5 1 calc R U P . .
C99 C 0.7189(18) 0.628(10) 0.661(2) 0.362(18) Uani 0.5 1 d D . P . .
C100 C 0.6577(17) 0.640(10) 0.706(2) 0.362(18) Uani 0.5 1 d D . P . .
C101 C 0.617(2) 0.393(13) 0.745(3) 0.362(18) Uani 0.5 1 d D . P . .
C102 C 0.637(3) 0.969(10) 0.710(2) 0.362(18) Uani 0.5 1 d D . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
C3 S1 C1 99.4(8) . . ?
C4 S2 C2 102.7(8) . . ?
C3 S3 C5 96.1(7) . . ?
C4 S4 C5 95.4(7) . . ?
C6 S5 C7 95.7(6) . . ?
C8 S6 C6 93.5(6) . . ?
C7 S7 C9 101.1(6) . . ?
C8 S8 C10 100.1(6) . . ?
C12 N1 C13 123(2) . . ?
C12 N1 H1 118.4 . . ?
C13 N1 H1 118.4 . . ?
C2 C1 S1 113.4(12) . . ?
C2 C1 H1A 108.9 . . ?
S1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
S1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 S2 113.2(13) . . ?
C1 C2 H2A 108.9 . . ?
S2 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
S2 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S3 118.1(10) . . ?
C4 C3 S1 126.2(10) . . ?
S3 C3 S1 115.6(8) . . ?
C3 C4 S4 116.5(10) . . ?
C3 C4 S2 129.6(10) . . ?
S4 C4 S2 113.9(8) . . ?
C6 C5 S3 122.8(10) . . ?
C6 C5 S4 123.6(10) . . ?
S3 C5 S4 113.6(8) . . ?
C5 C6 S5 124.8(10) . . ?
C5 C6 S6 119.8(10) . . ?
S5 C6 S6 115.5(7) . . ?
C8 C7 S7 131.5(11) . . ?
C8 C7 S5 116.1(10) . . ?
S7 C7 S5 112.3(7) . . ?
C7 C8 S6 119.1(10) . . ?
C7 C8 S8 125.8(11) . . ?
S6 C8 S8 115.1(7) . . ?
C10 C9 C11 114.0(11) . . ?
C10 C9 S7 112.5(8) . . ?
C11 C9 S7 106.2(9) . . ?
C10 C9 H9 108.0 . . ?
C11 C9 H9 108.0 . . ?
S7 C9 H9 108.0 . . ?
C9 C10 S8 115.2(9) . . ?
C9 C10 H10A 108.5 . . ?
S8 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
S8 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C9 C11 C12 110.7(11) . . ?
C9 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O1 C12 N1 124.0(13) . . ?
O1 C12 C11 124.7(13) . . ?
N1 C12 C11 111.3(13) . . ?
C15 C13 N1 113(4) . . ?
C15 C13 C14 112(3) . . ?
N1 C13 C14 117(3) . . ?
C15 C13 H13 104.3 . . ?
N1 C13 H13 104.3 . . ?
C14 C13 H13 104.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C20 121(3) . . ?
C13 C15 C16 119(3) . . ?
C20 C15 C16 119.2(11) . . ?
C15 C16 C17 119.2(11) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.4(11) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.9(11) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 118.4(11) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C15 C20 C19 122.2(11) . . ?
C15 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C53 S51 C51 100(2) . . ?
C54 S52 C52 101(2) . . ?
C53 S53 C55 95.3(15) . . ?
C54 S54 C55 93.7(14) . . ?
C56 S55 C57 95.3(15) . . ?
C58 S56 C56 92.8(14) . . ?
C57 S57 C59 100.2(16) . . ?
C58 S58 C60 100(2) . . ?
C62 N51 C63 129(6) . . ?
C62 N51 H51 115.7 . . ?
C63 N51 H51 115.7 . . ?
C52 C51 S51 112(3) . . ?
C52 C51 H51A 109.2 . . ?
S51 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
S51 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 S52 112(3) . . ?
C51 C52 H52A 109.2 . . ?
S52 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
S52 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 S53 118(2) . . ?
C54 C53 S51 127(2) . . ?
S53 C53 S51 115.1(18) . . ?
C53 C54 S54 117(2) . . ?
C53 C54 S52 128(2) . . ?
S54 C54 S52 113.3(18) . . ?
C56 C55 S53 122(2) . . ?
C56 C55 S54 123(2) . . ?
S53 C55 S54 115.1(16) . . ?
C55 C56 S55 125(2) . . ?
C55 C56 S56 119(2) . . ?
S55 C56 S56 115.7(16) . . ?
C58 C57 S57 131(2) . . ?
C58 C57 S55 116(2) . . ?
S57 C57 S55 112.1(17) . . ?
C57 C58 S56 120(2) . . ?
C57 C58 S58 126(2) . . ?
S56 C58 S58 113.9(18) . . ?
C60 C59 C61 114(3) . . ?
C60 C59 S57 111(3) . . ?
C61 C59 S57 106(2) . . ?
C60 C59 H59 108.6 . . ?
C61 C59 H59 108.6 . . ?
S57 C59 H59 108.6 . . ?
C59 C60 S58 114(3) . . ?
C59 C60 H60A 108.7 . . ?
S58 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
S58 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C59 C61 C62 115(3) . . ?
C59 C61 H61A 108.6 . . ?
C62 C61 H61A 108.6 . . ?
C59 C61 H61B 108.6 . . ?
C62 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
O51 C62 N51 121(5) . . ?
O51 C62 C61 123(4) . . ?
N51 C62 C61 108(3) . . ?
C65 C63 N51 111(5) . . ?
C65 C63 C64 111(5) . . ?
N51 C63 C64 116(5) . . ?
C65 C63 H63 106.2 . . ?
N51 C63 H63 106.2 . . ?
C64 C63 H63 106.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 C70 117(4) . . ?
C63 C65 C66 118(4) . . ?
C70 C65 C66 120.1(15) . . ?
C65 C66 C67 119.3(15) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 H66 120.4 . . ?
C68 C67 C66 120.3(15) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C69 C68 C67 120.3(15) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C68 119.4(15) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C69 C70 C65 120.6(15) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
C23 S9 C21 100.1(7) . . ?
C24 S10 C22 102.8(8) . . ?
C25 S11 C23 96.6(7) . . ?
C24 S12 C25 95.1(6) . . ?
C26 S13 C27 95.7(7) . . ?
C28 S14 C26 95.3(7) . . ?
C27 S15 C29 102.9(6) . . ?
C28 S16 C30 99.1(7) . . ?
C32 N2 C33 124.0(14) . . ?
C32 N2 H2 118.0 . . ?
C33 N2 H2 118.0 . . ?
C22 C21 S9 115.3(13) . . ?
C22 C21 H21A 108.4 . . ?
S9 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
S9 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 S10 113.9(12) . . ?
C21 C22 H22A 108.8 . . ?
S10 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
S10 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 S9 128.9(10) . . ?
C24 C23 S11 115.3(10) . . ?
S9 C23 S11 115.7(8) . . ?
C23 C24 S12 118.6(10) . . ?
C23 C24 S10 127.2(11) . . ?
S12 C24 S10 114.1(8) . . ?
C26 C25 S11 124.0(11) . . ?
C26 C25 S12 121.8(11) . . ?
S11 C25 S12 114.1(8) . . ?
C25 C26 S13 123.0(11) . . ?
C25 C26 S14 122.5(11) . . ?
S13 C26 S14 114.6(8) . . ?
C28 C27 S13 116.5(11) . . ?
C28 C27 S15 129.7(10) . . ?
S13 C27 S15 113.8(8) . . ?
C27 C28 S14 117.7(11) . . ?
C27 C28 S16 126.2(11) . . ?
S14 C28 S16 116.0(9) . . ?
C30 C29 C31 113.1(11) . . ?
C30 C29 S15 109.0(9) . . ?
C31 C29 S15 105.9(9) . . ?
C30 C29 H29 109.6 . . ?
C31 C29 H29 109.6 . . ?
S15 C29 H29 109.6 . . ?
C29 C30 S16 114.3(9) . . ?
C29 C30 H30A 108.7 . . ?
S16 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
S16 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C29 110.4(11) . . ?
C32 C31 H31A 109.6 . . ?
C29 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C29 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O2 C32 N2 123.3(14) . . ?
O2 C32 C31 124.2(13) . . ?
N2 C32 C31 112.5(14) . . ?
C34 C33 N2 96(2) . . ?
C34 C33 C35 132(3) . . ?
N2 C33 C35 99.6(19) . . ?
C34 C33 H33 108.7 . . ?
N2 C33 H33 108.7 . . ?
C35 C33 H33 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 119.9(11) . . ?
C40 C35 C33 118(3) . . ?
C36 C35 C33 118(2) . . ?
C35 C36 C37 120.2(12) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.6(12) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.2(12) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.0(12) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C35 C40 C39 120.0(12) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C73 S59 C71 100(2) . . ?
C74 S60 C72 102.9(19) . . ?
C75 S61 C73 97.0(16) . . ?
C74 S62 C75 94.2(15) . . ?
C77 S63 C76 96.0(15) . . ?
C78 S64 C76 95.3(15) . . ?
C77 S65 C79 102.8(16) . . ?
C78 S66 C80 99.4(19) . . ?
C82 N52 C83 121(4) . . ?
C82 N52 H52 119.4 . . ?
C83 N52 H52 119.4 . . ?
C72 C71 S59 116(4) . . ?
C72 C71 H71A 108.3 . . ?
S59 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
S59 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 S60 116(3) . . ?
C71 C72 H72A 108.2 . . ?
S60 C72 H72A 108.2 . . ?
C71 C72 H72B 108.2 . . ?
S60 C72 H72B 108.2 . . ?
H72A C72 H72B 107.4 . . ?
C74 C73 S59 128(2) . . ?
C74 C73 S61 112(2) . . ?
S59 C73 S61 117(2) . . ?
C73 C74 S62 119(2) . . ?
C73 C74 S60 126(2) . . ?
S62 C74 S60 112.5(19) . . ?
C76 C75 S61 123(2) . . ?
C76 C75 S62 122(2) . . ?
S61 C75 S62 114.3(17) . . ?
C75 C76 S63 124(2) . . ?
C75 C76 S64 121(2) . . ?
S63 C76 S64 114.1(16) . . ?
C78 C77 S63 117(2) . . ?
C78 C77 S65 129(2) . . ?
S63 C77 S65 113.8(18) . . ?
C77 C78 S64 117(2) . . ?
C77 C78 S66 127(2) . . ?
S64 C78 S66 115.3(19) . . ?
C80 C79 C81 112(3) . . ?
C80 C79 S65 109(3) . . ?
C81 C79 S65 101(2) . . ?
C80 C79 H79 111.5 . . ?
C81 C79 H79 111.5 . . ?
S65 C79 H79 111.5 . . ?
C79 C80 S66 116(3) . . ?
C79 C80 H80A 108.4 . . ?
S66 C80 H80A 108.4 . . ?
C79 C80 H80B 108.4 . . ?
S66 C80 H80B 108.4 . . ?
H80A C80 H80B 107.4 . . ?
C82 C81 C79 107(3) . . ?
C82 C81 H81A 110.3 . . ?
C79 C81 H81A 110.3 . . ?
C82 C81 H81B 110.3 . . ?
C79 C81 H81B 110.3 . . ?
H81A C81 H81B 108.6 . . ?
O52 C82 N52 124(4) . . ?
O52 C82 C81 121(4) . . ?
N52 C82 C81 112(4) . . ?
C84 C83 N52 96(4) . . ?
C84 C83 C85 131(5) . . ?
N52 C83 C85 100(3) . . ?
C84 C83 H83 108.9 . . ?
N52 C83 H83 108.9 . . ?
C85 C83 H83 108.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 119.5(15) . . ?
C86 C85 C83 115(4) . . ?
C90 C85 C83 114(4) . . ?
C87 C86 C85 120.4(15) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C88 C87 C86 120.0(15) . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 119.8(15) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C90 C89 C88 120.1(15) . . ?
C90 C89 H89 119.9 . . ?
C88 C89 H89 119.9 . . ?
C89 C90 C85 120.2(15) . . ?
C89 C90 H90 119.9 . . ?
C85 C90 H90 119.9 . . ?
C92 N3 C91 163(2) . 1_565 ?
C101 N4 C102 149(5) 1_565 . ?
N3 C91 C93 129(4) 1_545 . ?
N3 C92 C93 147(4) . . ?
C91 C93 C92 101.5(15) . . ?
C91 C93 C94 133.8(18) . . ?
C92 C93 C94 124.7(16) . . ?
C95 C94 C96 93(2) . . ?
C95 C94 C93 137(2) . . ?
C96 C94 C93 129.4(19) . . ?
C97 C95 C94 132(2) . . ?
C97 C95 H95 113.8 . . ?
C94 C95 H95 113.8 . . ?
C98 C96 C94 131(2) . . ?
C98 C96 H96 114.6 . . ?
C94 C96 H96 114.6 . . ?
C95 C97 C99 133(2) . . ?
C95 C97 H97 113.7 . . ?
C99 C97 H97 113.7 . . ?
C96 C98 C99 134(2) . . ?
C96 C98 H98 113.1 . . ?
C99 C98 H98 113.1 . . ?
C97 C99 C98 97(2) . . ?
C97 C99 C100 127(2) . . ?
C98 C99 C100 136(2) . . ?
C99 C100 C101 129.3(18) . . ?
C99 C100 C102 105.9(15) . . ?
C101 C100 C102 124.7(18) . . ?
N4 C101 C100 112(5) 1_545 . ?
N4 C102 C100 169(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 C3 1.756(14) . ?
S1 C1 1.813(18) . ?
S2 C4 1.747(14) . ?
S2 C2 1.761(17) . ?
S3 C3 1.717(13) . ?
S3 C5 1.750(15) . ?
S4 C4 1.742(14) . ?
S4 C5 1.780(14) . ?
S5 C6 1.712(15) . ?
S5 C7 1.771(13) . ?
S6 C8 1.748(14) . ?
S6 C6 1.787(14) . ?
S7 C7 1.757(14) . ?
S7 C9 1.821(13) . ?
S8 C8 1.771(14) . ?
S8 C10 1.773(14) . ?
O1 C12 1.159(16) . ?
N1 C12 1.340(19) . ?
N1 C13 1.47(4) . ?
N1 H1 0.8600 . ?
C1 C2 1.53(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.368(18) . ?
C5 C6 1.343(17) . ?
C7 C8 1.329(18) . ?
C9 C10 1.514(17) . ?
C9 C11 1.545(18) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.547(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C15 1.38(5) . ?
C13 C14 1.59(5) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.385(11) . ?
C15 C16 1.403(11) . ?
C16 C17 1.407(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
S51 C53 1.77(3) . ?
S51 C51 1.81(3) . ?
S52 C54 1.76(3) . ?
S52 C52 1.76(3) . ?
S53 C53 1.72(3) . ?
S53 C55 1.75(3) . ?
S54 C54 1.75(3) . ?
S54 C55 1.80(3) . ?
S55 C56 1.72(3) . ?
S55 C57 1.77(3) . ?
S56 C58 1.75(3) . ?
S56 C56 1.80(3) . ?
S57 C57 1.76(3) . ?
S57 C59 1.82(3) . ?
S58 C58 1.77(3) . ?
S58 C60 1.78(3) . ?
O51 C62 1.17(3) . ?
N51 C62 1.34(3) . ?
N51 C63 1.46(4) . ?
N51 H51 0.8600 . ?
C51 C52 1.53(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.38(3) . ?
C55 C56 1.35(3) . ?
C57 C58 1.33(3) . ?
C59 C60 1.52(3) . ?
C59 C61 1.53(3) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.55(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C63 C65 1.39(5) . ?
C63 C64 1.60(6) . ?
C63 H63 0.9800 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C70 1.396(11) . ?
C65 C66 1.401(12) . ?
C66 C67 1.401(12) . ?
C66 H66 0.9300 . ?
C67 C68 1.398(12) . ?
C67 H67 0.9300 . ?
C68 C69 1.397(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.395(12) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
S9 C23 1.746(14) . ?
S9 C21 1.818(18) . ?
S10 C24 1.760(13) . ?
S10 C22 1.854(15) . ?
S11 C25 1.736(16) . ?
S11 C23 1.765(13) . ?
S12 C24 1.738(15) . ?
S12 C25 1.782(16) . ?
S13 C26 1.745(15) . ?
S13 C27 1.745(13) . ?
S14 C28 1.727(15) . ?
S14 C26 1.766(15) . ?
S15 C27 1.752(14) . ?
S15 C29 1.861(14) . ?
S16 C28 1.755(14) . ?
S16 C30 1.801(14) . ?
O2 C32 1.229(18) . ?
N2 C32 1.370(19) . ?
N2 C33 1.65(3) . ?
N2 H2 0.8600 . ?
C21 C22 1.44(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.364(18) . ?
C25 C26 1.332(18) . ?
C27 C28 1.37(2) . ?
C29 C30 1.519(18) . ?
C29 C31 1.528(18) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.456(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 C34 1.58(5) . ?
C33 C35 1.78(5) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C40 1.396(11) . ?
C35 C36 1.401(11) . ?
C36 C37 1.402(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.395(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.400(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.399(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
S59 C73 1.75(3) . ?
S59 C71 1.81(3) . ?
S60 C74 1.76(3) . ?
S60 C72 1.85(3) . ?
S61 C75 1.73(3) . ?
S61 C73 1.78(3) . ?
S62 C74 1.75(3) . ?
S62 C75 1.78(3) . ?
S63 C77 1.74(3) . ?
S63 C76 1.74(3) . ?
S64 C78 1.73(3) . ?
S64 C76 1.78(3) . ?
S65 C77 1.75(3) . ?
S65 C79 1.85(3) . ?
S66 C78 1.75(3) . ?
S66 C80 1.80(3) . ?
O52 C82 1.23(3) . ?
N52 C82 1.37(3) . ?
N52 C83 1.66(4) . ?
N52 H52 0.8600 . ?
C71 C72 1.44(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.37(3) . ?
C75 C76 1.34(3) . ?
C77 C78 1.37(3) . ?
C79 C80 1.51(3) . ?
C79 C81 1.54(3) . ?
C79 H79 0.9800 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.46(3) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C83 C84 1.58(5) . ?
C83 C85 1.79(5) . ?
C83 H83 0.9800 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.401(11) . ?
C85 C90 1.401(11) . ?
C86 C87 1.400(11) . ?
C86 H86 0.9300 . ?
C87 C88 1.400(12) . ?
C87 H87 0.9300 . ?
C88 C89 1.401(11) . ?
C88 H88 0.9300 . ?
C89 C90 1.399(11) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
N3 C92 1.165(13) . ?
N3 C91 1.44(3) 1_565 ?
N4 C101 1.00(5) 1_565 ?
N4 C102 1.199(13) . ?
C91 C93 1.465(12) . ?
C92 C93 1.518(12) . ?
C93 C94 1.571(11) . ?
C94 C95 1.514(13) . ?
C94 C96 1.525(13) . ?
C95 C97 1.356(12) . ?
C95 H95 0.9300 . ?
C96 C98 1.350(12) . ?
C96 H96 0.9300 . ?
C97 C99 1.414(13) . ?
C97 H97 0.9300 . ?
C98 C99 1.425(13) . ?
C98 H98 0.9300 . ?
C99 C100 1.468(11) . ?
C100 C101 1.598(12) . ?
C100 C102 1.651(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 . . 1_565 2.92(2) 0.860(18) 2.095(11) 160.0(15) no
N2 H2 O2 . . 1_565 2.840(18) 0.860(14) 1.981(10) 177.4(11) no
N52 H52 O52 . . 1_565 2.93(7) 0.86(6) 2.08(5) 168(5) no
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
C3 S1 C1 C2 -55.5(15) . . . . ?
S1 C1 C2 S2 72.1(18) . . . . ?
C4 S2 C2 C1 -43.3(15) . . . . ?
C5 S3 C3 C4 2.1(12) . . . . ?
C5 S3 C3 S1 -174.8(8) . . . . ?
C1 S1 C3 C4 22.5(14) . . . . ?
C1 S1 C3 S3 -160.8(9) . . . . ?
S3 C3 C4 S4 1.4(15) . . . . ?
S1 C3 C4 S4 178.0(8) . . . . ?
S3 C3 C4 S2 178.9(9) . . . . ?
S1 C3 C4 S2 -5(2) . . . . ?
C5 S4 C4 C3 -4.1(12) . . . . ?
C5 S4 C4 S2 178.1(8) . . . . ?
C2 S2 C4 C3 10.8(16) . . . . ?
C2 S2 C4 S4 -171.7(9) . . . . ?
C3 S3 C5 C6 175.4(12) . . . . ?
C3 S3 C5 S4 -4.7(9) . . . . ?
C4 S4 C5 C6 -174.8(12) . . . . ?
C4 S4 C5 S3 5.3(10) . . . . ?
S3 C5 C6 S5 -0.2(18) . . . . ?
S4 C5 C6 S5 180.0(9) . . . . ?
S3 C5 C6 S6 179.4(8) . . . . ?
S4 C5 C6 S6 -0.5(17) . . . . ?
C7 S5 C6 C5 177.9(13) . . . . ?
C7 S5 C6 S6 -1.7(9) . . . . ?
C8 S6 C6 C5 -176.7(12) . . . . ?
C8 S6 C6 S5 2.9(10) . . . . ?
C9 S7 C7 C8 6.9(16) . . . . ?
C9 S7 C7 S5 -176.3(7) . . . . ?
C6 S5 C7 C8 -0.7(12) . . . . ?
C6 S5 C7 S7 -178.1(8) . . . . ?
S7 C7 C8 S6 179.9(9) . . . . ?
S5 C7 C8 S6 3.1(16) . . . . ?
S7 C7 C8 S8 1(2) . . . . ?
S5 C7 C8 S8 -175.4(8) . . . . ?
C6 S6 C8 C7 -3.6(13) . . . . ?
C6 S6 C8 S8 175.1(8) . . . . ?
C10 S8 C8 C7 18.1(14) . . . . ?
C10 S8 C8 S6 -160.5(8) . . . . ?
C7 S7 C9 C10 -41.0(11) . . . . ?
C7 S7 C9 C11 -166.3(9) . . . . ?
C11 C9 C10 S8 -167.8(9) . . . . ?
S7 C9 C10 S8 71.2(11) . . . . ?
C8 S8 C10 C9 -54.6(10) . . . . ?
C10 C9 C11 C12 59.9(16) . . . . ?
S7 C9 C11 C12 -175.6(10) . . . . ?
C13 N1 C12 O1 -5(4) . . . . ?
C13 N1 C12 C11 173(3) . . . . ?
C9 C11 C12 O1 33(2) . . . . ?
C9 C11 C12 N1 -144.8(15) . . . . ?
C12 N1 C13 C15 108(4) . . . . ?
C12 N1 C13 C14 -119(3) . . . . ?
N1 C13 C15 C20 -4(5) . . . . ?
C14 C13 C15 C20 -139(3) . . . . ?
N1 C13 C15 C16 178(2) . . . . ?
C14 C13 C15 C16 43(4) . . . . ?
C13 C15 C16 C17 178(4) . . . . ?
C20 C15 C16 C17 -0.1(16) . . . . ?
C15 C16 C17 C18 -3.0(16) . . . . ?
C16 C17 C18 C19 8(3) . . . . ?
C17 C18 C19 C20 -10(4) . . . . ?
C13 C15 C20 C19 180(4) . . . . ?
C16 C15 C20 C19 -2(4) . . . . ?
C18 C19 C20 C15 7(4) . . . . ?
C53 S51 C51 C52 -53(5) . . . . ?
S51 C51 C52 S52 76(6) . . . . ?
C54 S52 C52 C51 -53(6) . . . . ?
C55 S53 C53 C54 -4(7) . . . . ?
C55 S53 C53 S51 179(5) . . . . ?
C51 S51 C53 C54 21(8) . . . . ?
C51 S51 C53 S53 -162(5) . . . . ?
S53 C53 C54 S54 8(9) . . . . ?
S51 C53 C54 S54 -175(5) . . . . ?
S53 C53 C54 S52 174(5) . . . . ?
S51 C53 C54 S52 -9(12) . . . . ?
C55 S54 C54 C53 -7(7) . . . . ?
C55 S54 C54 S52 -175(5) . . . . ?
C52 S52 C54 C53 20(9) . . . . ?
C52 S52 C54 S54 -173(5) . . . . ?
C53 S53 C55 C56 174(8) . . . . ?
C53 S53 C55 S54 -1(6) . . . . ?
C54 S54 C55 C56 -171(8) . . . . ?
C54 S54 C55 S53 4(6) . . . . ?
S53 C55 C56 S55 -2(12) . . . . ?
S54 C55 C56 S55 173(6) . . . . ?
S53 C55 C56 S56 -175(5) . . . . ?
S54 C55 C56 S56 0(11) . . . . ?
C57 S55 C56 C55 -179(8) . . . . ?
C57 S55 C56 S56 -6(6) . . . . ?
C58 S56 C56 C55 180(8) . . . . ?
C58 S56 C56 S55 6(6) . . . . ?
C59 S57 C57 C58 12(9) . . . . ?
C59 S57 C57 S55 -178(4) . . . . ?
C56 S55 C57 C58 2(8) . . . . ?
C56 S55 C57 S57 -169(5) . . . . ?
S57 C57 C58 S56 172(5) . . . . ?
S55 C57 C58 S56 2(10) . . . . ?
S57 C57 C58 S58 -1(13) . . . . ?
S55 C57 C58 S58 -171(5) . . . . ?
C56 S56 C58 C57 -5(8) . . . . ?
C56 S56 C58 S58 169(5) . . . . ?
C60 S58 C58 C57 18(8) . . . . ?
C60 S58 C58 S56 -155(5) . . . . ?
C57 S57 C59 C60 -46(4) . . . . ?
C57 S57 C59 C61 -171(5) . . . . ?
C61 C59 C60 S58 -165(4) . . . . ?
S57 C59 C60 S58 75(4) . . . . ?
C58 S58 C60 C59 -55(4) . . . . ?
C60 C59 C61 C62 57(7) . . . . ?
S57 C59 C61 C62 180(5) . . . . ?
C63 N51 C62 O51 -68(12) . . . . ?
C63 N51 C62 C61 142(8) . . . . ?
C59 C61 C62 O51 33(10) . . . . ?
C59 C61 C62 N51 -178(7) . . . . ?
C62 N51 C63 C65 106(9) . . . . ?
C62 N51 C63 C64 -127(11) . . . . ?
N51 C63 C65 C70 29(11) . . . . ?
C64 C63 C65 C70 -102(12) . . . . ?
N51 C63 C65 C66 -176(8) . . . . ?
C64 C63 C65 C66 54(11) . . . . ?
C63 C65 C66 C67 -154(9) . . . . ?
C70 C65 C66 C67 0.3(19) . . . . ?
C65 C66 C67 C68 0.9(19) . . . . ?
C66 C67 C68 C69 -2(4) . . . . ?
C67 C68 C69 C70 2(6) . . . . ?
C68 C69 C70 C65 -1(6) . . . . ?
C63 C65 C70 C69 154(10) . . . . ?
C66 C65 C70 C69 0(4) . . . . ?
C23 S9 C21 C22 -53.4(14) . . . . ?
S9 C21 C22 S10 69.2(16) . . . . ?
C24 S10 C22 C21 -40.0(15) . . . . ?
C21 S9 C23 C24 16.3(16) . . . . ?
C21 S9 C23 S11 -159.8(9) . . . . ?
C25 S11 C23 C24 5.5(13) . . . . ?
C25 S11 C23 S9 -177.9(8) . . . . ?
S9 C23 C24 S12 179.4(9) . . . . ?
S11 C23 C24 S12 -4.6(16) . . . . ?
S9 C23 C24 S10 3(2) . . . . ?
S11 C23 C24 S10 179.5(9) . . . . ?
C25 S12 C24 C23 1.1(13) . . . . ?
C25 S12 C24 S10 177.6(8) . . . . ?
C22 S10 C24 C23 4.1(16) . . . . ?
C22 S10 C24 S12 -172.0(8) . . . . ?
C23 S11 C25 C26 172.4(12) . . . . ?
C23 S11 C25 S12 -4.7(10) . . . . ?
C24 S12 C25 C26 -174.4(12) . . . . ?
C24 S12 C25 S11 2.8(10) . . . . ?
S11 C25 C26 S13 2.0(18) . . . . ?
S12 C25 C26 S13 178.8(8) . . . . ?
S11 C25 C26 S14 180.0(9) . . . . ?
S12 C25 C26 S14 -3.2(17) . . . . ?
C27 S13 C26 C25 175.5(12) . . . . ?
C27 S13 C26 S14 -2.7(9) . . . . ?
C28 S14 C26 C25 -174.1(12) . . . . ?
C28 S14 C26 S13 4.1(9) . . . . ?
C26 S13 C27 C28 -0.3(12) . . . . ?
C26 S13 C27 S15 -179.1(7) . . . . ?
C29 S15 C27 C28 6.5(15) . . . . ?
C29 S15 C27 S13 -175.0(6) . . . . ?
S13 C27 C28 S14 3.3(15) . . . . ?
S15 C27 C28 S14 -178.1(8) . . . . ?
S13 C27 C28 S16 -178.1(8) . . . . ?
S15 C27 C28 S16 0(2) . . . . ?
C26 S14 C28 C27 -4.4(12) . . . . ?
C26 S14 C28 S16 176.9(8) . . . . ?
C30 S16 C28 C27 21.0(13) . . . . ?
C30 S16 C28 S14 -160.4(8) . . . . ?
C27 S15 C29 C30 -41.3(11) . . . . ?
C27 S15 C29 C31 -163.2(8) . . . . ?
C31 C29 C30 S16 -168.2(9) . . . . ?
S15 C29 C30 S16 74.3(10) . . . . ?
C28 S16 C30 C29 -60.4(10) . . . . ?
C30 C29 C31 C32 64.2(16) . . . . ?
S15 C29 C31 C32 -176.5(11) . . . . ?
C33 N2 C32 O2 10(3) . . . . ?
C33 N2 C32 C31 -172(2) . . . . ?
C29 C31 C32 O2 32(2) . . . . ?
C29 C31 C32 N2 -146.4(15) . . . . ?
C32 N2 C33 C34 -130(2) . . . . ?
C32 N2 C33 C35 96(3) . . . . ?
C34 C33 C35 C40 148(3) . . . . ?
N2 C33 C35 C40 -105(2) . . . . ?
C34 C33 C35 C36 -10(4) . . . . ?
N2 C33 C35 C36 97(2) . . . . ?
C40 C35 C36 C37 0.3(17) . . . . ?
C33 C35 C36 C37 158(3) . . . . ?
C35 C36 C37 C38 0.9(17) . . . . ?
C36 C37 C38 C39 -2(3) . . . . ?
C37 C38 C39 C40 3(4) . . . . ?
C36 C35 C40 C39 0(3) . . . . ?
C33 C35 C40 C39 -158(3) . . . . ?
C38 C39 C40 C35 -1(4) . . . . ?
C73 S59 C71 C72 -52(6) . . . . ?
S59 C71 C72 S60 66(7) . . . . ?
C74 S60 C72 C71 -31(7) . . . . ?
C71 S59 C73 C74 10(8) . . . . ?
C71 S59 C73 S61 -151(5) . . . . ?
C75 S61 C73 C74 17(7) . . . . ?
C75 S61 C73 S59 -179(5) . . . . ?
S59 C73 C74 S62 -179(5) . . . . ?
S61 C73 C74 S62 -17(9) . . . . ?
S59 C73 C74 S60 19(12) . . . . ?
S61 C73 C74 S60 -180(5) . . . . ?
C75 S62 C74 C73 8(7) . . . . ?
C75 S62 C74 S60 173(5) . . . . ?
C72 S60 C74 C73 -11(9) . . . . ?
C72 S60 C74 S62 -174(5) . . . . ?
C73 S61 C75 C76 174(8) . . . . ?
C73 S61 C75 S62 -11(6) . . . . ?
C74 S62 C75 C76 179(8) . . . . ?
C74 S62 C75 S61 4(6) . . . . ?
S61 C75 C76 S63 -8(12) . . . . ?
S62 C75 C76 S63 178(5) . . . . ?
S61 C75 C76 S64 -179(5) . . . . ?
S62 C75 C76 S64 6(12) . . . . ?
C77 S63 C76 C75 -179(8) . . . . ?
C77 S63 C76 S64 -6(6) . . . . ?
C78 S64 C76 C75 178(8) . . . . ?
C78 S64 C76 S63 5(6) . . . . ?
C76 S63 C77 C78 5(7) . . . . ?
C76 S63 C77 S65 -177(5) . . . . ?
C79 S65 C77 C78 5(9) . . . . ?
C79 S65 C77 S63 -173(4) . . . . ?
S63 C77 C78 S64 -2(9) . . . . ?
S65 C77 C78 S64 180(5) . . . . ?
S63 C77 C78 S66 -173(5) . . . . ?
S65 C77 C78 S66 8(12) . . . . ?
C76 S64 C78 C77 -2(7) . . . . ?
C76 S64 C78 S66 170(5) . . . . ?
C80 S66 C78 C77 12(8) . . . . ?
C80 S66 C78 S64 -160(5) . . . . ?
C77 S65 C79 C80 -44(4) . . . . ?
C77 S65 C79 C81 -161(4) . . . . ?
C81 C79 C80 S66 -175(3) . . . . ?
S65 C79 C80 S66 74(4) . . . . ?
C78 S66 C80 C79 -55(5) . . . . ?
C80 C79 C81 C82 72(6) . . . . ?
S65 C79 C81 C82 -173(5) . . . . ?
C83 N52 C82 O52 13(13) . . . . ?
C83 N52 C82 C81 171(7) . . . . ?
C79 C81 C82 O52 19(9) . . . . ?
C79 C81 C82 N52 -140(7) . . . . ?
C82 N52 C83 C84 -141(9) . . . . ?
C82 N52 C83 C85 86(9) . . . . ?
C84 C83 C85 C86 30(10) . . . . ?
N52 C83 C85 C86 137(7) . . . . ?
C84 C83 C85 C90 174(9) . . . . ?
N52 C83 C85 C90 -79(8) . . . . ?
C90 C85 C86 C87 0.0(19) . . . . ?
C83 C85 C86 C87 142(8) . . . . ?
C85 C86 C87 C88 -0.5(19) . . . . ?
C86 C87 C88 C89 1(4) . . . . ?
C87 C88 C89 C90 -2(6) . . . . ?
C88 C89 C90 C85 1(6) . . . . ?
C86 C85 C90 C89 0(4) . . . . ?
C83 C85 C90 C89 -143(8) . . . . ?
C91 N3 C92 C93 104(17) 1_565 . . . ?
N3 C91 C93 C92 -159(3) 1_545 . . . ?
N3 C91 C93 C94 21(3) 1_545 . . . ?
N3 C92 C93 C91 179.9(7) . . . . ?
N3 C92 C93 C94 -0.2(11) . . . . ?
C91 C93 C94 C95 -0.3(10) . . . . ?
C92 C93 C94 C95 179.9(5) . . . . ?
C91 C93 C94 C96 180.0(4) . . . . ?
C92 C93 C94 C96 0.1(8) . . . . ?
C96 C94 C95 C97 -0.1(7) . . . . ?
C93 C94 C95 C97 -179.9(6) . . . . ?
C95 C94 C96 C98 0.1(7) . . . . ?
C93 C94 C96 C98 179.9(5) . . . . ?
C94 C95 C97 C99 0.2(10) . . . . ?
C94 C96 C98 C99 -0.1(10) . . . . ?
C95 C97 C99 C98 -0.1(7) . . . . ?
C95 C97 C99 C100 -180.0(5) . . . . ?
C96 C98 C99 C97 0.1(8) . . . . ?
C96 C98 C99 C100 179.9(6) . . . . ?
C97 C99 C100 C101 0.0(9) . . . . ?
C98 C99 C100 C101 -179.8(5) . . . . ?
C97 C99 C100 C102 180.0(5) . . . . ?
C98 C99 C100 C102 0.2(8) . . . . ?
C99 C100 C101 N4 -26(4) . . . 1_545 ?
C102 C100 C101 N4 154(4) . . . 1_545 ?
C101 N4 C102 C100 -129(12) 1_565 . . . ?
C99 C100 C102 N4 0(3) . . . . ?
C101 C100 C102 N4 180(100) . . . . ?
