#------------------------------------------------------------------------------
#$Date: 2025-01-05 17:37:27 +0200 (Sun, 05 Jan 2025) $
#$Revision: 297065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/03/7160330.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_7160330
loop_
_publ_author_name
'Caletková, Oľga'
'Pinčeková, Lucia'
'Nováčiková, Jana'
'Gyepes, Róbert'
'Olejníková, Petra'
'Pôbiš, Peter'
'Kanďárová, Helena'
'Berkeš, Dušan'
_publ_section_title
;
 A novel 1-benzoazepine-derived Michael acceptor and its hetero-adducts
 active against MRSA.
;
_journal_issue                   48
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9394
_journal_page_last               9402
_journal_paper_doi               10.1039/d4ob01501k
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C18 H15 N O4 S'
_chemical_formula_sum            'C18 H15 N O4 S'
_chemical_formula_weight         341.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-06 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.961(3)
_cell_angle_beta                 97.508(3)
_cell_angle_gamma                100.781(3)
_cell_formula_units_Z            8
_cell_length_a                   11.1923(5)
_cell_length_b                   14.2470(6)
_cell_length_c                   20.8183(9)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.4215
_cell_measurement_theta_min      3.5153
_cell_volume                     3165.9(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Kappa goniometer'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34489
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.541
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       bar
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         11553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0493
_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)+(0.0553P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8511
_reflns_number_total             11553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01501k2.cif
_cod_data_source_block           dbt9
_cod_database_code               7160330
_shelx_shelxl_version_number     2019/3
_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   0.539
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
C1 C 0.8835(2) 0.84344(17) -0.02752(11) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.8731(2) 0.74492(17) -0.02273(12) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.9530(2) 0.69297(17) -0.05236(12) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.948141 0.626843 -0.048749 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0381(2) 0.73510(19) -0.08644(12) 0.0242(5) Uani 1 1 d . . . . .
H4 H 1.092274 0.698618 -0.105383 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0451(2) 0.83150(19) -0.09325(12) 0.0245(5) Uani 1 1 d . . . . .
H5 H 1.102300 0.860403 -0.117872 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9680(2) 0.88491(18) -0.06385(12) 0.0230(5) Uani 1 1 d . . . . .
H6 H 0.972668 0.950607 -0.068498 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7796(2) 0.69270(17) 0.00925(12) 0.0223(5) Uani 1 1 d . . . . .
O1 O 0.74172(19) 0.59872(12) -0.02066(9) 0.0279(4) Uani 1 1 d . . . . .
H1 H 0.682(3) 0.570(3) 0.0012(17) 0.042 Uiso 1 1 d . U . . .
C8 C 0.7396(2) 0.73160(17) 0.06554(12) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.7814(2) 0.83774(17) 0.09936(12) 0.0214(5) Uani 1 1 d . . . . .
H9 H 0.732544 0.849011 0.135820 0.026 Uiso 1 1 calc R U . . .
S1 S 0.94382(6) 0.86426(4) 0.13751(3) 0.02411(15) Uani 1 1 d . . . . .
C10 C 0.7571(2) 0.90704(16) 0.05360(12) 0.0192(5) Uani 1 1 d . . . . .
N1 N 0.8064(2) 0.90306(15) -0.00231(10) 0.0201(4) Uani 1 1 d . . . . .
H1N H 0.792(3) 0.945(2) -0.0242(15) 0.027(8) Uiso 1 1 d . . . . .
O2 O 0.69405(17) 0.96759(12) 0.06848(9) 0.0237(4) Uani 1 1 d . . . . .
C11 C 0.6595(3) 0.66537(18) 0.09563(13) 0.0246(6) Uani 1 1 d . . . . .
O3 O 0.60672(19) 0.58169(13) 0.06787(10) 0.0334(5) Uani 1 1 d . . . . .
O4 O 0.65212(18) 0.70102(13) 0.15841(9) 0.0291(4) Uani 1 1 d . . . . .
C12 C 0.5778(3) 0.6341(2) 0.19041(16) 0.0434(8) Uani 1 1 d . . . . .
H12A H 0.491403 0.620108 0.168809 0.065 Uiso 1 1 calc R U . . .
H12B H 0.584372 0.663736 0.237203 0.065 Uiso 1 1 calc R U . . .
H12C H 0.607547 0.573192 0.186782 0.065 Uiso 1 1 calc R U . . .
C13 C 0.9661(3) 0.97950(18) 0.19151(12) 0.0241(6) Uani 1 1 d . . . . .
C14 C 1.0861(3) 1.03418(19) 0.20802(13) 0.0260(6) Uani 1 1 d . . . . .
H14 H 1.150107 1.011395 0.188425 0.031 Uiso 1 1 calc R U . . .
C15 C 1.1126(3) 1.1226(2) 0.25339(14) 0.0323(6) Uani 1 1 d . . . . .
H15 H 1.195170 1.159253 0.265184 0.039 Uiso 1 1 calc R U . . .
C16 C 1.0203(3) 1.1573(2) 0.28135(14) 0.0374(7) Uani 1 1 d . . . . .
H16 H 1.038983 1.217611 0.312307 0.045 Uiso 1 1 calc R U . . .
C17 C 0.9006(3) 1.1040(2) 0.26404(15) 0.0391(7) Uani 1 1 d . . . . .
H17 H 0.836686 1.128430 0.282720 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8719(3) 1.0146(2) 0.21950(14) 0.0319(6) Uani 1 1 d . . . . .
H18 H 0.789293 0.977871 0.208299 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0225(2) 0.33678(17) 0.47002(12) 0.0190(5) Uani 1 1 d . . . . .
C22 C -0.0102(2) 0.23740(17) 0.47298(12) 0.0213(5) Uani 1 1 d . . . . .
C23 C -0.1272(2) 0.18396(17) 0.44095(12) 0.0227(5) Uani 1 1 d . . . . .
H23 H -0.150362 0.116728 0.442161 0.027 Uiso 1 1 calc R U . . .
C24 C -0.2097(2) 0.22749(19) 0.40759(13) 0.0250(5) Uani 1 1 d . . . . .
H24 H -0.289194 0.190373 0.386814 0.030 Uiso 1 1 calc R U . . .
C25 C -0.1764(2) 0.32569(18) 0.40440(12) 0.0239(5) Uani 1 1 d . . . . .
H25 H -0.232735 0.355626 0.381306 0.029 Uiso 1 1 calc R U . . .
C26 C -0.0611(2) 0.37890(17) 0.43503(12) 0.0223(5) Uani 1 1 d . . . . .
H26 H -0.038094 0.445555 0.432295 0.027 Uiso 1 1 calc R U . . .
C27 C 0.0735(2) 0.18444(17) 0.50535(12) 0.0214(5) Uani 1 1 d . . . . .
O21 O 0.04987(18) 0.09004(12) 0.47503(9) 0.0270(4) Uani 1 1 d . . . . .
H21 H 0.103(3) 0.063(3) 0.4969(17) 0.041 Uiso 1 1 d . U . . .
C28 C 0.1603(2) 0.22249(17) 0.56054(12) 0.0211(5) Uani 1 1 d . . . . .
C29 C 0.1902(2) 0.32863(16) 0.59459(12) 0.0197(5) Uani 1 1 d . . . . .
H29 H 0.264621 0.338464 0.629349 0.024 Uiso 1 1 calc R U . . .
S21 S 0.06419(6) 0.35736(4) 0.63710(3) 0.02391(15) Uani 1 1 d . . . . .
C30 C 0.2217(2) 0.39934(16) 0.54940(12) 0.0202(5) Uani 1 1 d . . . . .
N21 N 0.1400(2) 0.39684(15) 0.49509(10) 0.0205(4) Uani 1 1 d . . . . .
H21N H 0.161(3) 0.441(2) 0.4756(14) 0.017(7) Uiso 1 1 d . . . . .
O22 O 0.32020(16) 0.46040(12) 0.56362(9) 0.0234(4) Uani 1 1 d . . . . .
C31 C 0.2233(2) 0.15513(18) 0.58990(13) 0.0231(5) Uani 1 1 d . . . . .
O23 O 0.21707(18) 0.06967(12) 0.56294(10) 0.0300(4) Uani 1 1 d . . . . .
O24 O 0.28739(18) 0.19224(13) 0.65060(10) 0.0298(4) Uani 1 1 d . . . . .
C32 C 0.3482(3) 0.1252(2) 0.68082(17) 0.0446(8) Uani 1 1 d . . . . .
H32A H 0.286244 0.068725 0.684539 0.067 Uiso 1 1 calc R U . . .
H32B H 0.392969 0.158371 0.724970 0.067 Uiso 1 1 calc R U . . .
H32C H 0.406307 0.103211 0.653326 0.067 Uiso 1 1 calc R U . . .
C33 C 0.1275(2) 0.47414(17) 0.68913(12) 0.0219(5) Uani 1 1 d . . . . .
C34 C 0.0423(3) 0.52814(19) 0.70893(13) 0.0252(6) Uani 1 1 d . . . . .
H34 H -0.043167 0.504289 0.692279 0.030 Uiso 1 1 calc R U . . .
C35 C 0.0831(3) 0.6174(2) 0.75332(13) 0.0305(6) Uani 1 1 d . . . . .
H35 H 0.025036 0.653886 0.767433 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2075(3) 0.6529(2) 0.77682(14) 0.0323(6) Uani 1 1 d . . . . .
H36 H 0.234984 0.713446 0.807302 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2920(3) 0.5998(2) 0.75577(14) 0.0319(6) Uani 1 1 d . . . . .
H37 H 0.377630 0.624852 0.771360 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2528(3) 0.5106(2) 0.71220(13) 0.0278(6) Uani 1 1 d . . . . .
H38 H 0.311242 0.474439 0.698179 0.033 Uiso 1 1 calc R U . . .
C41 C 0.6153(2) 0.18607(17) 1.02448(12) 0.0201(5) Uani 1 1 d . . . . .
C42 C 0.6429(2) 0.28650(17) 1.02404(12) 0.0204(5) Uani 1 1 d . . . . .
C43 C 0.5750(3) 0.34653(18) 1.05837(12) 0.0251(6) Uani 1 1 d . . . . .
H43 H 0.591449 0.414386 1.058290 0.030 Uiso 1 1 calc R U . . .
C44 C 0.4852(3) 0.30875(19) 1.09202(13) 0.0261(6) Uani 1 1 d . . . . .
H44 H 0.439260 0.350202 1.113934 0.031 Uiso 1 1 calc R U . . .
C45 C 0.4618(3) 0.20996(19) 1.09387(13) 0.0264(6) Uani 1 1 d . . . . .
H45 H 0.402062 0.184195 1.118307 0.032 Uiso 1 1 calc R U . . .
C46 C 0.5260(2) 0.14948(18) 1.06000(12) 0.0245(5) Uani 1 1 d . . . . .
H46 H 0.508999 0.081886 1.060886 0.029 Uiso 1 1 calc R U . . .
C47 C 0.7424(2) 0.33475(17) 0.99369(12) 0.0218(5) Uani 1 1 d . . . . .
O41 O 0.79228(19) 0.42541(12) 1.02718(9) 0.0270(4) Uani 1 1 d . . . . .
H41 H 0.850(3) 0.449(3) 1.0069(17) 0.041 Uiso 1 1 d . U . . .
C48 C 0.7814(2) 0.29470(17) 0.93710(12) 0.0210(5) Uani 1 1 d . . . . .
C49 C 0.7262(2) 0.19261(17) 0.89946(12) 0.0210(5) Uani 1 1 d . . . . .
H49 H 0.776534 0.178909 0.864014 0.025 Uiso 1 1 calc R U . . .
S41 S 0.56801(6) 0.18235(4) 0.85744(3) 0.02468(15) Uani 1 1 d . . . . .
C50 C 0.7293(2) 0.11367(17) 0.93985(12) 0.0204(5) Uani 1 1 d . . . . .
N41 N 0.6789(2) 0.11841(14) 0.99535(10) 0.0198(4) Uani 1 1 d . . . . .
H41N H 0.680(3) 0.069(3) 1.0153(17) 0.040(9) Uiso 1 1 d . . . . .
O42 O 0.77653(17) 0.04416(12) 0.92042(9) 0.0249(4) Uani 1 1 d . . . . .
C51 C 0.8765(2) 0.35536(17) 0.91194(12) 0.0227(5) Uani 1 1 d . . . . .
O43 O 0.92975(18) 0.43898(13) 0.93979(10) 0.0300(4) Uani 1 1 d . . . . .
O44 O 0.90323(18) 0.31376(12) 0.85417(9) 0.0284(4) Uani 1 1 d . . . . .
C52 C 1.0030(3) 0.3708(2) 0.83017(15) 0.0361(7) Uani 1 1 d . . . . .
H52A H 0.980684 0.431520 0.821999 0.054 Uiso 1 1 calc R U . . .
H52B H 1.017513 0.333250 0.788907 0.054 Uiso 1 1 calc R U . . .
H52C H 1.078152 0.386132 0.863370 0.054 Uiso 1 1 calc R U . . .
C53 C 0.5510(2) 0.07068(18) 0.79968(12) 0.0233(5) Uani 1 1 d . . . . .
C54 C 0.6176(3) 0.0676(2) 0.74706(13) 0.0279(6) Uani 1 1 d . . . . .
H54 H 0.671719 0.124897 0.742207 0.033 Uiso 1 1 calc R U . . .
C55 C 0.6043(3) -0.0187(2) 0.70245(14) 0.0326(6) Uani 1 1 d . . . . .
H55 H 0.650128 -0.020722 0.667078 0.039 Uiso 1 1 calc R U . . .
C56 C 0.5249(3) -0.1025(2) 0.70863(14) 0.0324(6) Uani 1 1 d . . . . .
H56 H 0.516604 -0.161847 0.677825 0.039 Uiso 1 1 calc R U . . .
C57 C 0.4576(3) -0.0992(2) 0.76008(14) 0.0330(6) Uani 1 1 d . . . . .
H57 H 0.402258 -0.156376 0.764115 0.040 Uiso 1 1 calc R U . . .
C58 C 0.4705(3) -0.0127(2) 0.80585(13) 0.0283(6) Uani 1 1 d . . . . .
H58 H 0.424382 -0.010867 0.841098 0.034 Uiso 1 1 calc R U . . .
C61 C 0.4743(2) 0.68224(18) 0.51908(12) 0.0231(5) Uani 1 1 d . . . . .
H61N H 0.348(3) 0.567(2) 0.5115(15) 0.029(8) Uiso 1 1 d . . . . .
C62 C 0.5642(3) 0.6466(2) 0.55506(13) 0.0276(6) Uani 1 1 d . . . . .
H62 H 0.548835 0.579662 0.557772 0.033 Uiso 1 1 calc R U . . .
C63 C 0.6752(3) 0.7074(2) 0.58674(13) 0.0314(6) Uani 1 1 d . . . . .
H63 H 0.735095 0.682577 0.611595 0.038 Uiso 1 1 calc R U . . .
C64 C 0.6986(3) 0.8055(2) 0.58190(13) 0.0334(7) Uani 1 1 d . . . . .
H64 H 0.775726 0.847363 0.601994 0.040 Uiso 1 1 calc R U . . .
C65 C 0.6091(3) 0.8413(2) 0.54784(13) 0.0309(6) Uani 1 1 d . . . . .
H65 H 0.625398 0.908292 0.545300 0.037 Uiso 1 1 calc R U . . .
C66 C 0.4947(3) 0.78166(18) 0.51677(12) 0.0252(6) Uani 1 1 d . . . . .
C67 C 0.4005(3) 0.82883(17) 0.48815(13) 0.0260(6) Uani 1 1 d . . . . .
O61 O 0.4099(2) 0.91964(13) 0.52297(9) 0.0341(5) Uani 1 1 d . . . . .
H61 H 0.351(3) 0.945(3) 0.5021(19) 0.051 Uiso 1 1 d . U . . .
C68 C 0.3154(3) 0.78915(17) 0.43217(13) 0.0245(6) Uani 1 1 d . . . . .
C69 C 0.3040(2) 0.68696(17) 0.39435(12) 0.0216(5) Uani 1 1 d . . . . .
H69 H 0.229345 0.672892 0.359226 0.026 Uiso 1 1 calc R U . . .
S61 S 0.43652(6) 0.67771(5) 0.35151(3) 0.02707(16) Uani 1 1 d . . . . .
C70 C 0.2841(2) 0.60889(17) 0.43527(12) 0.0214(5) Uani 1 1 d . . . . .
N61 N 0.3647(2) 0.61392(15) 0.49076(10) 0.0211(4) Uani 1 1 d . . . . .
O62 O 0.19534(17) 0.53888(12) 0.41678(9) 0.0250(4) Uani 1 1 d . . . . .
C71 C 0.2357(3) 0.84976(18) 0.40799(13) 0.0263(6) Uani 1 1 d . . . . .
O63 O 0.2323(2) 0.93180(13) 0.43779(10) 0.0369(5) Uani 1 1 d . . . . .
O64 O 0.16619(18) 0.81097(13) 0.34853(9) 0.0294(4) Uani 1 1 d . . . . .
C72 C 0.0825(3) 0.8689(2) 0.32445(16) 0.0383(7) Uani 1 1 d . . . . .
H72A H 0.025726 0.879420 0.355719 0.057 Uiso 1 1 calc R U . . .
H72B H 0.035287 0.834184 0.281130 0.057 Uiso 1 1 calc R U . . .
H72C H 0.130186 0.931984 0.320279 0.057 Uiso 1 1 calc R U . . .
C73 C 0.3756(2) 0.56353(19) 0.29575(13) 0.0250(6) Uani 1 1 d . . . . .
C74 C 0.2876(3) 0.5574(2) 0.24008(13) 0.0297(6) Uani 1 1 d . . . . .
H74 H 0.261335 0.614354 0.231502 0.036 Uiso 1 1 calc R U . . .
C75 C 0.2388(3) 0.4688(2) 0.19761(14) 0.0356(7) Uani 1 1 d . . . . .
H75 H 0.178732 0.464871 0.159927 0.043 Uiso 1 1 calc R U . . .
C76 C 0.2773(3) 0.3855(2) 0.20986(15) 0.0352(7) Uani 1 1 d . . . . .
H76 H 0.243258 0.324397 0.180740 0.042 Uiso 1 1 calc R U . . .
C77 C 0.3651(3) 0.3915(2) 0.26448(15) 0.0355(7) Uani 1 1 d . . . . .
H77 H 0.391128 0.334379 0.272889 0.043 Uiso 1 1 calc R U . . .
C78 C 0.4160(3) 0.4810(2) 0.30742(14) 0.0310(6) Uani 1 1 d . . . . .
H78 H 0.477762 0.485250 0.344344 0.037 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'
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
C6 C1 N1 115.9(2) . . ?
C6 C1 C2 119.6(2) . . ?
N1 C1 C2 124.3(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C7 118.2(2) . . ?
C1 C2 C7 123.4(2) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O1 C7 C8 122.6(2) . . ?
O1 C7 C2 111.8(2) . . ?
C8 C7 C2 125.5(2) . . ?
C7 O1 H1 108(2) . . ?
C7 C8 C11 117.8(2) . . ?
C7 C8 C9 122.9(2) . . ?
C11 C8 C9 119.2(2) . . ?
C8 C9 C10 113.0(2) . . ?
C8 C9 S1 110.45(17) . . ?
C10 C9 S1 111.38(17) . . ?
C8 C9 H9 107.2 . . ?
C10 C9 H9 107.2 . . ?
S1 C9 H9 107.2 . . ?
C13 S1 C9 104.23(12) . . ?
O2 C10 N1 120.6(2) . . ?
O2 C10 C9 119.8(2) . . ?
N1 C10 C9 119.6(2) . . ?
C10 N1 C1 130.2(2) . . ?
C10 N1 H1N 115(2) . . ?
C1 N1 H1N 115(2) . . ?
O3 C11 O4 121.5(2) . . ?
O3 C11 C8 124.1(2) . . ?
O4 C11 C8 114.3(2) . . ?
C11 O4 C12 115.1(2) . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.7(2) . . ?
C14 C13 S1 116.3(2) . . ?
C18 C13 S1 123.9(2) . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C26 C21 N21 115.7(2) . . ?
C26 C21 C22 119.6(2) . . ?
N21 C21 C22 124.4(2) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 C27 117.5(2) . . ?
C21 C22 C27 124.0(2) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C21 121.3(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
O21 C27 C28 122.9(2) . . ?
O21 C27 C22 111.1(2) . . ?
C28 C27 C22 125.9(2) . . ?
C27 O21 H21 106(2) . . ?
C27 C28 C31 117.5(2) . . ?
C27 C28 C29 123.8(2) . . ?
C31 C28 C29 118.6(2) . . ?
C28 C29 C30 114.3(2) . . ?
C28 C29 S21 110.25(17) . . ?
C30 C29 S21 110.61(16) . . ?
C28 C29 H29 107.1 . . ?
C30 C29 H29 107.1 . . ?
S21 C29 H29 107.1 . . ?
C33 S21 C29 104.36(12) . . ?
O22 C30 N21 120.5(2) . . ?
O22 C30 C29 119.8(2) . . ?
N21 C30 C29 119.6(2) . . ?
C30 N21 C21 130.8(2) . . ?
C30 N21 H21N 113(2) . . ?
C21 N21 H21N 116(2) . . ?
O23 C31 O24 121.1(2) . . ?
O23 C31 C28 124.3(2) . . ?
O24 C31 C28 114.5(2) . . ?
C31 O24 C32 115.0(2) . . ?
O24 C32 H32A 109.5 . . ?
O24 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O24 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 119.9(2) . . ?
C38 C33 S21 124.3(2) . . ?
C34 C33 S21 115.8(2) . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C33 C38 H38 120.2 . . ?
C46 C41 N41 115.6(2) . . ?
C46 C41 C42 119.8(2) . . ?
N41 C41 C42 124.3(2) . . ?
C41 C42 C43 117.9(2) . . ?
C41 C42 C47 124.7(2) . . ?
C43 C42 C47 117.2(2) . . ?
C44 C43 C42 121.4(2) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 120.0(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 121.1(2) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
O41 C47 C48 122.3(2) . . ?
O41 C47 C42 111.9(2) . . ?
C48 C47 C42 125.8(2) . . ?
C47 O41 H41 107(2) . . ?
C47 C48 C51 118.3(2) . . ?
C47 C48 C49 122.5(2) . . ?
C51 C48 C49 119.1(2) . . ?
C48 C49 C50 115.1(2) . . ?
C48 C49 S41 111.29(17) . . ?
C50 C49 S41 109.99(18) . . ?
C48 C49 H49 106.7 . . ?
C50 C49 H49 106.7 . . ?
S41 C49 H49 106.7 . . ?
C53 S41 C49 99.12(12) . . ?
O42 C50 N41 120.6(2) . . ?
O42 C50 C49 119.2(2) . . ?
N41 C50 C49 120.2(2) . . ?
C50 N41 C41 130.6(2) . . ?
C50 N41 H41N 116(2) . . ?
C41 N41 H41N 114(2) . . ?
O43 C51 O44 120.9(2) . . ?
O43 C51 C48 124.3(2) . . ?
O44 C51 C48 114.8(2) . . ?
C51 O44 C52 115.7(2) . . ?
O44 C52 H52A 109.5 . . ?
O44 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O44 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 119.9(2) . . ?
C58 C53 S41 120.3(2) . . ?
C54 C53 S41 119.8(2) . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.7(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C57 119.6(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C58 120.5(3) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 119.6(3) . . ?
C53 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C62 C61 C66 119.8(2) . . ?
C62 C61 N61 115.5(2) . . ?
C66 C61 N61 124.6(2) . . ?
C63 C62 C61 121.0(3) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 119.4(3) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 119.6(3) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 121.9(3) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C65 C66 C61 118.1(3) . . ?
C65 C66 C67 117.7(2) . . ?
C61 C66 C67 124.1(2) . . ?
O61 C67 C68 122.8(3) . . ?
O61 C67 C66 111.5(2) . . ?
C68 C67 C66 125.7(2) . . ?
C67 O61 H61 107(2) . . ?
C67 C68 C71 118.0(2) . . ?
C67 C68 C69 122.4(2) . . ?
C71 C68 C69 119.5(2) . . ?
C68 C69 C70 114.5(2) . . ?
C68 C69 S61 111.18(18) . . ?
C70 C69 S61 110.63(18) . . ?
C68 C69 H69 106.7 . . ?
C70 C69 H69 106.7 . . ?
S61 C69 H69 106.7 . . ?
C73 S61 C69 99.48(12) . . ?
O62 C70 N61 119.8(2) . . ?
O62 C70 C69 119.7(2) . . ?
N61 C70 C69 120.5(2) . . ?
C70 N61 C61 130.1(2) . . ?
C70 N61 H61N 116(2) . . ?
C61 N61 H61N 114(2) . . ?
O63 C71 O64 121.0(3) . . ?
O63 C71 C68 124.3(2) . . ?
O64 C71 C68 114.7(2) . . ?
C71 O64 C72 115.6(2) . . ?
O64 C72 H72A 109.5 . . ?
O64 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O64 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 119.9(3) . . ?
C78 C73 S61 119.9(2) . . ?
C74 C73 S61 120.1(2) . . ?
C75 C74 C73 120.2(3) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 120.1(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 119.9(3) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C78 120.5(3) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 119.5(3) . . ?
C73 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
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
C1 C6 1.395(4) . ?
C1 N1 1.407(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.401(4) . ?
C2 C7 1.468(4) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.338(3) . ?
C7 C8 1.374(4) . ?
O1 H1 0.93(3) . ?
C8 C11 1.456(4) . ?
C8 C9 1.511(3) . ?
C9 C10 1.521(3) . ?
C9 S1 1.828(3) . ?
C9 H9 1.0000 . ?
S1 C13 1.777(2) . ?
C10 O2 1.237(3) . ?
C10 N1 1.349(3) . ?
N1 H1N 0.84(3) . ?
C11 O3 1.230(3) . ?
C11 O4 1.337(3) . ?
O4 C12 1.454(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.387(4) . ?
C13 C18 1.399(4) . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C26 1.396(4) . ?
C21 N21 1.407(3) . ?
C21 C22 1.409(3) . ?
C22 C23 1.401(4) . ?
C22 C27 1.475(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O21 1.344(3) . ?
C27 C28 1.362(4) . ?
O21 H21 0.89(4) . ?
C28 C31 1.461(3) . ?
C28 C29 1.510(3) . ?
C29 C30 1.518(3) . ?
C29 S21 1.832(3) . ?
C29 H29 1.0000 . ?
S21 C33 1.783(2) . ?
C30 O22 1.236(3) . ?
C30 N21 1.349(3) . ?
N21 H21N 0.82(3) . ?
C31 O23 1.235(3) . ?
C31 O24 1.335(3) . ?
O24 C32 1.453(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.389(4) . ?
C33 C34 1.392(4) . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C46 1.397(4) . ?
C41 N41 1.404(3) . ?
C41 C42 1.408(3) . ?
C42 C43 1.412(3) . ?
C42 C47 1.470(4) . ?
C43 C44 1.379(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 O41 1.335(3) . ?
C47 C48 1.378(4) . ?
O41 H41 0.86(3) . ?
C48 C51 1.454(4) . ?
C48 C49 1.501(3) . ?
C49 C50 1.519(3) . ?
C49 S41 1.837(3) . ?
C49 H49 1.0000 . ?
S41 C53 1.783(2) . ?
C50 O42 1.240(3) . ?
C50 N41 1.347(3) . ?
N41 H41N 0.88(4) . ?
C51 O43 1.231(3) . ?
C51 O44 1.342(3) . ?
O44 C52 1.450(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.387(4) . ?
C53 C54 1.403(4) . ?
C54 C55 1.377(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C61 C62 1.399(4) . ?
C61 C66 1.402(4) . ?
C61 N61 1.403(3) . ?
C62 C63 1.383(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.398(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.402(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.469(4) . ?
C67 O61 1.347(3) . ?
C67 C68 1.366(4) . ?
O61 H61 0.91(4) . ?
C68 C71 1.455(4) . ?
C68 C69 1.505(3) . ?
C69 C70 1.516(3) . ?
C69 S61 1.841(3) . ?
C69 H69 1.0000 . ?
S61 C73 1.784(3) . ?
C70 O62 1.236(3) . ?
C70 N61 1.352(3) . ?
N61 H61N 0.86(3) . ?
C71 O63 1.235(3) . ?
C71 O64 1.339(3) . ?
O64 C72 1.455(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C78 1.383(4) . ?
C73 C74 1.398(4) . ?
C74 C75 1.379(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.382(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.397(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
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
_geom_hbond_publ_flag
O1 H1 O3 0.93(3) 1.71(4) 2.546(3) 148(3) . yes
N1 H1N O42 0.84(3) 1.99(3) 2.823(3) 174(3) 1_564 yes
C14 H14 O42 0.95 2.56 3.383(3) 145 2_766 yes
O21 H21 O23 0.89(4) 1.72(4) 2.535(3) 150(3) . yes
N21 H21N O62 0.82(3) 2.03(3) 2.841(3) 172(3) . yes
C34 H34 O62 0.95 2.56 3.347(3) 141 2_566 yes
O41 H41 O43 0.86(3) 1.75(3) 2.541(3) 151(3) . yes
C49 H49 O44 1.00 2.22 2.751(3) 112 . yes
N41 H41N O2 0.88(4) 1.98(4) 2.857(3) 174(3) 1_546 yes
C58 H58 O2 0.95 2.50 3.430(3) 167 2_666 yes
N61 H61N O22 0.86(3) 2.02(3) 2.876(3) 176(3) . yes
O61 H61 O63 0.91(4) 1.71(4) 2.538(3) 149(4) . yes
C69 H69 O64 1.00 2.25 2.762(3) 111 . yes
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
C6 C1 C2 C3 3.0(4) . . . . ?
N1 C1 C2 C3 177.5(2) . . . . ?
C6 C1 C2 C7 -174.3(2) . . . . ?
N1 C1 C2 C7 0.2(4) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C7 C2 C3 C4 176.2(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
N1 C1 C6 C5 -177.4(2) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
C3 C2 C7 O1 -31.5(3) . . . . ?
C1 C2 C7 O1 145.8(2) . . . . ?
C3 C2 C7 C8 144.5(3) . . . . ?
C1 C2 C7 C8 -38.1(4) . . . . ?
O1 C7 C8 C11 4.4(4) . . . . ?
C2 C7 C8 C11 -171.3(2) . . . . ?
O1 C7 C8 C9 -179.7(2) . . . . ?
C2 C7 C8 C9 4.7(4) . . . . ?
C7 C8 C9 C10 56.0(3) . . . . ?
C11 C8 C9 C10 -128.0(2) . . . . ?
C7 C8 C9 S1 -69.5(3) . . . . ?
C11 C8 C9 S1 106.5(2) . . . . ?
C8 C9 S1 C13 -165.52(17) . . . . ?
C10 C9 S1 C13 68.05(19) . . . . ?
C8 C9 C10 O2 123.0(3) . . . . ?
S1 C9 C10 O2 -112.0(2) . . . . ?
C8 C9 C10 N1 -58.2(3) . . . . ?
S1 C9 C10 N1 66.8(3) . . . . ?
O2 C10 N1 C1 177.5(2) . . . . ?
C9 C10 N1 C1 -1.3(4) . . . . ?
C6 C1 N1 C10 -148.0(3) . . . . ?
C2 C1 N1 C10 37.3(4) . . . . ?
C7 C8 C11 O3 -14.5(4) . . . . ?
C9 C8 C11 O3 169.4(2) . . . . ?
C7 C8 C11 O4 162.2(2) . . . . ?
C9 C8 C11 O4 -13.9(3) . . . . ?
O3 C11 O4 C12 -0.1(4) . . . . ?
C8 C11 O4 C12 -176.9(2) . . . . ?
C9 S1 C13 C14 -156.7(2) . . . . ?
C9 S1 C13 C18 26.2(3) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
S1 C13 C14 C15 -175.9(2) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C16 C17 C18 C13 -0.8(5) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
S1 C13 C18 C17 176.7(2) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
N21 C21 C22 C23 -174.5(2) . . . . ?
C26 C21 C22 C27 176.5(2) . . . . ?
N21 C21 C22 C27 2.7(4) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C27 C22 C23 C24 -177.9(2) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C21 -0.9(4) . . . . ?
N21 C21 C26 C25 175.7(2) . . . . ?
C22 C21 C26 C25 1.4(4) . . . . ?
C23 C22 C27 O21 28.6(3) . . . . ?
C21 C22 C27 O21 -148.6(2) . . . . ?
C23 C22 C27 C28 -148.5(3) . . . . ?
C21 C22 C27 C28 34.3(4) . . . . ?
O21 C27 C28 C31 -4.4(4) . . . . ?
C22 C27 C28 C31 172.3(2) . . . . ?
O21 C27 C28 C29 178.7(2) . . . . ?
C22 C27 C28 C29 -4.6(4) . . . . ?
C27 C28 C29 C30 -53.6(3) . . . . ?
C31 C28 C29 C30 129.6(2) . . . . ?
C27 C28 C29 S21 71.7(3) . . . . ?
C31 C28 C29 S21 -105.1(2) . . . . ?
C28 C29 S21 C33 167.15(17) . . . . ?
C30 C29 S21 C33 -65.47(19) . . . . ?
C28 C29 C30 O22 -125.1(2) . . . . ?
S21 C29 C30 O22 109.8(2) . . . . ?
C28 C29 C30 N21 56.9(3) . . . . ?
S21 C29 C30 N21 -68.2(2) . . . . ?
O22 C30 N21 C21 -178.2(2) . . . . ?
C29 C30 N21 C21 -0.2(4) . . . . ?
C26 C21 N21 C30 149.6(2) . . . . ?
C22 C21 N21 C30 -36.4(4) . . . . ?
C27 C28 C31 O23 11.5(4) . . . . ?
C29 C28 C31 O23 -171.4(2) . . . . ?
C27 C28 C31 O24 -166.7(2) . . . . ?
C29 C28 C31 O24 10.4(3) . . . . ?
O23 C31 O24 C32 0.5(4) . . . . ?
C28 C31 O24 C32 178.7(2) . . . . ?
C29 S21 C33 C38 -24.7(2) . . . . ?
C29 S21 C33 C34 158.10(19) . . . . ?
C38 C33 C34 C35 -1.8(4) . . . . ?
S21 C33 C34 C35 175.6(2) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 C36 C37 C38 -1.1(4) . . . . ?
C36 C37 C38 C33 0.3(4) . . . . ?
C34 C33 C38 C37 1.1(4) . . . . ?
S21 C33 C38 C37 -176.0(2) . . . . ?
C46 C41 C42 C43 -2.1(4) . . . . ?
N41 C41 C42 C43 -176.8(2) . . . . ?
C46 C41 C42 C47 174.2(2) . . . . ?
N41 C41 C42 C47 -0.6(4) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C47 C42 C43 C44 -175.8(2) . . . . ?
C42 C43 C44 C45 1.4(4) . . . . ?
C43 C44 C45 C46 -2.2(4) . . . . ?
C44 C45 C46 C41 0.8(4) . . . . ?
N41 C41 C46 C45 176.5(2) . . . . ?
C42 C41 C46 C45 1.3(4) . . . . ?
C41 C42 C47 O41 -146.3(2) . . . . ?
C43 C42 C47 O41 29.9(3) . . . . ?
C41 C42 C47 C48 34.6(4) . . . . ?
C43 C42 C47 C48 -149.1(3) . . . . ?
O41 C47 C48 C51 -2.6(4) . . . . ?
C42 C47 C48 C51 176.4(2) . . . . ?
O41 C47 C48 C49 179.6(2) . . . . ?
C42 C47 C48 C49 -1.4(4) . . . . ?
C47 C48 C49 C50 -55.6(3) . . . . ?
C51 C48 C49 C50 126.7(2) . . . . ?
C47 C48 C49 S41 70.4(3) . . . . ?
C51 C48 C49 S41 -107.3(2) . . . . ?
C48 C49 S41 C53 162.58(18) . . . . ?
C50 C49 S41 C53 -68.71(18) . . . . ?
C48 C49 C50 O42 -125.8(3) . . . . ?
S41 C49 C50 O42 107.6(2) . . . . ?
C48 C49 C50 N41 55.5(3) . . . . ?
S41 C49 C50 N41 -71.1(3) . . . . ?
O42 C50 N41 C41 -176.1(2) . . . . ?
C49 C50 N41 C41 2.5(4) . . . . ?
C46 C41 N41 C50 149.7(3) . . . . ?
C42 C41 N41 C50 -35.4(4) . . . . ?
C47 C48 C51 O43 4.0(4) . . . . ?
C49 C48 C51 O43 -178.1(2) . . . . ?
C47 C48 C51 O44 -175.4(2) . . . . ?
C49 C48 C51 O44 2.5(3) . . . . ?
O43 C51 O44 C52 4.1(4) . . . . ?
C48 C51 O44 C52 -176.5(2) . . . . ?
C49 S41 C53 C58 111.2(2) . . . . ?
C49 S41 C53 C54 -70.0(2) . . . . ?
C58 C53 C54 C55 -1.1(4) . . . . ?
S41 C53 C54 C55 -180.0(2) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C58 -0.8(5) . . . . ?
C54 C53 C58 C57 0.7(4) . . . . ?
S41 C53 C58 C57 179.6(2) . . . . ?
C56 C57 C58 C53 0.2(4) . . . . ?
C66 C61 C62 C63 -2.2(4) . . . . ?
N61 C61 C62 C63 -178.4(2) . . . . ?
C61 C62 C63 C64 -1.0(4) . . . . ?
C62 C63 C64 C65 2.5(4) . . . . ?
C63 C64 C65 C66 -0.8(4) . . . . ?
C64 C65 C66 C61 -2.3(4) . . . . ?
C64 C65 C66 C67 173.3(2) . . . . ?
C62 C61 C66 C65 3.8(4) . . . . ?
N61 C61 C66 C65 179.6(2) . . . . ?
C62 C61 C66 C67 -171.5(2) . . . . ?
N61 C61 C66 C67 4.3(4) . . . . ?
C65 C66 C67 O61 -32.3(3) . . . . ?
C61 C66 C67 O61 143.0(2) . . . . ?
C65 C66 C67 C68 145.7(3) . . . . ?
C61 C66 C67 C68 -39.0(4) . . . . ?
O61 C67 C68 C71 2.8(4) . . . . ?
C66 C67 C68 C71 -174.9(2) . . . . ?
O61 C67 C68 C69 -178.8(2) . . . . ?
C66 C67 C68 C69 3.5(4) . . . . ?
C67 C68 C69 C70 55.5(3) . . . . ?
C71 C68 C69 C70 -126.1(3) . . . . ?
C67 C68 C69 S61 -70.8(3) . . . . ?
C71 C68 C69 S61 107.6(2) . . . . ?
C68 C69 S61 C73 -164.73(19) . . . . ?
C70 C69 S61 C73 66.9(2) . . . . ?
C68 C69 C70 O62 126.1(3) . . . . ?
S61 C69 C70 O62 -107.4(2) . . . . ?
C68 C69 C70 N61 -55.8(3) . . . . ?
S61 C69 C70 N61 70.7(3) . . . . ?
O62 C70 N61 C61 176.0(2) . . . . ?
C69 C70 N61 C61 -2.1(4) . . . . ?
C62 C61 N61 C70 -150.4(3) . . . . ?
C66 C61 N61 C70 33.6(4) . . . . ?
C67 C68 C71 O63 -6.7(4) . . . . ?
C69 C68 C71 O63 174.9(2) . . . . ?
C67 C68 C71 O64 171.5(2) . . . . ?
C69 C68 C71 O64 -6.9(3) . . . . ?
O63 C71 O64 C72 -3.8(4) . . . . ?
C68 C71 O64 C72 177.9(2) . . . . ?
C69 S61 C73 C78 -105.1(2) . . . . ?
C69 S61 C73 C74 75.3(2) . . . . ?
C78 C73 C74 C75 1.5(4) . . . . ?
S61 C73 C74 C75 -178.8(2) . . . . ?
C73 C74 C75 C76 -0.3(5) . . . . ?
C74 C75 C76 C77 -0.4(5) . . . . ?
C75 C76 C77 C78 -0.2(5) . . . . ?
C74 C73 C78 C77 -2.1(4) . . . . ?
S61 C73 C78 C77 178.2(2) . . . . ?
C76 C77 C78 C73 1.5(4) . . . . ?
