#------------------------------------------------------------------------------
#$Date: 2026-03-18 02:53:11 +0100 (Wed 18 de Mar de 2026) $
#$Revision: 305120 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/10/7161070.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_7161070
loop_
_publ_author_name
'Yakovleva, Elizaveta D.'
'Shelukho, Evgeniya'
'Erokhin, Pavel'
'Ilyushenkova, Valentina'
'Guryeva, Aleksandra S.'
'Logvinenko, Nikita'
'Khrustalev, Victor N.'
'Grigoriev, Mikhail S.'
'Zubkov, Fedor Ivanovich'
'Zaytsev, Vladimir P.'
_publ_section_title
;
 Application of the intramolecular Diels-Alder vinylarene (IMDAV) reaction
 for the synthesis of benzo-and carbocyclofuroisoindolecarboxylic acids
 and its limitations
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D5OB01918D
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H23 N O5, C2 H6 O S'
_chemical_formula_sum            'C23 H29 N O6 S'
_chemical_formula_weight         447.53
_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   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2025-12-07 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                100.0863(15)
_cell_angle_beta                 90.7070(14)
_cell_angle_gamma                90.2151(13)
_cell_formula_units_Z            4
_cell_length_a                   9.14531(17)
_cell_length_b                   11.43369(19)
_cell_length_c                   21.5910(4)
_cell_measurement_reflns_used    19873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.56
_cell_measurement_theta_min      3.92
_cell_volume                     2222.55(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30564
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         83.712
_diffrn_reflns_theta_min         3.927
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         11897
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0333P)²+9.6P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2067
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                11411
_reflns_number_total             11897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01918d2.cif
_cod_data_source_block           12c
_cod_database_code               7161070
_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   0.615
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'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 -0.2046(10) 0.1764(9) 0.2093(4) 0.0382(19) Uani 1 1 d . . . . .
H1A H -0.2228 0.0929 0.1890 0.046 Uiso 1 1 calc R U . . .
H1B H -0.2989 0.2191 0.2132 0.046 Uiso 1 1 calc R U . . .
C2 C -0.1303(11) 0.1819(8) 0.2754(4) 0.0400(19) Uani 1 1 d . . . . .
H2A H -0.1801 0.2401 0.3075 0.048 Uiso 1 1 calc R U . . .
H2B H -0.1333 0.1031 0.2884 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0278(10) 0.2204(8) 0.2672(4) 0.0378(19) Uani 1 1 d . . . . .
H3A H 0.0704 0.2612 0.3076 0.045 Uiso 1 1 calc R U . . .
H3B H 0.0893 0.1513 0.2504 0.045 Uiso 1 1 calc R U . . .
C3A C 0.0148(10) 0.3047(7) 0.2204(4) 0.0331(17) Uani 1 1 d . . . . .
C4 C -0.0511(12) 0.4247(8) 0.2489(4) 0.042(2) Uani 1 1 d . . . . .
H4A H -0.1591 0.4197 0.2495 0.051 Uiso 1 1 calc R U . . .
H4B H -0.0143 0.4515 0.2924 0.051 Uiso 1 1 calc R U . . .
N5 N -0.0023(9) 0.5069(6) 0.2068(4) 0.0403(17) Uani 1 1 d . . . . .
C6 C 0.1172(10) 0.4617(8) 0.1740(4) 0.0394(19) Uani 1 1 d . . . . .
O6 O 0.1883(8) 0.5143(6) 0.1386(3) 0.0488(16) Uani 1 1 d . . . . .
C6A C 0.1557(10) 0.3419(8) 0.1914(4) 0.0357(18) Uani 1 1 d . . . . .
H6A H 0.2311 0.3570 0.2258 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2219(10) 0.2527(8) 0.1371(4) 0.0342(17) Uani 1 1 d . . . . .
H7 H 0.2614 0.1854 0.1561 0.041 Uiso 1 1 calc R U . . .
C8 C 0.1058(9) 0.1996(8) 0.0881(4) 0.0344(17) Uani 1 1 d . . . . .
H8 H 0.0642 0.2652 0.0684 0.041 Uiso 1 1 calc R U . . .
C9 C -0.0178(10) 0.1469(8) 0.1227(4) 0.0355(18) Uani 1 1 d . . . . .
O9 O -0.0447(8) 0.0440(6) 0.1114(3) 0.0465(15) Uani 1 1 d . . . . .
C9A C -0.0959(10) 0.2368(7) 0.1706(4) 0.0314(16) Uani 1 1 d . . . . .
H9A H -0.1488 0.2947 0.1488 0.038 Uiso 1 1 calc R U . . .
C10 C -0.0654(12) 0.6212(9) 0.2113(5) 0.050(2) Uani 1 1 d . . . . .
C11 C -0.0669(13) 0.6796(10) 0.1588(6) 0.057(3) Uani 1 1 d . . . . .
H11 H -0.0246 0.6430 0.1203 0.068 Uiso 1 1 calc R U . . .
C12 C -0.1310(16) 0.7917(12) 0.1638(7) 0.073(4) Uani 1 1 d . . . . .
H12 H -0.1285 0.8327 0.1291 0.088 Uiso 1 1 calc R U . . .
C13 C -0.1993(19) 0.8441(12) 0.2198(10) 0.097(6) Uani 1 1 d . . . . .
H13 H -0.2503 0.9169 0.2220 0.116 Uiso 1 1 calc R U . . .
C14 C -0.191(2) 0.7885(11) 0.2716(7) 0.088(5) Uani 1 1 d . . . . .
H14 H -0.2286 0.8269 0.3108 0.105 Uiso 1 1 calc R U . . .
C15 C -0.1286(16) 0.6760(10) 0.2667(7) 0.069(3) Uani 1 1 d . . . . .
H15 H -0.1293 0.6365 0.3019 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3516(10) 0.3083(8) 0.1091(4) 0.0355(18) Uani 1 1 d . . . . .
O16 O 0.4555(7) 0.3405(6) 0.1533(3) 0.0395(14) Uani 1 1 d . . . . .
H16 H 0.5315 0.3731 0.1362 0.059 Uiso 1 1 d R U . . .
O17 O 0.3618(8) 0.3217(7) 0.0553(3) 0.0477(16) Uani 1 1 d . . . . .
C17 C 0.1637(10) 0.1044(9) 0.0360(4) 0.0399(19) Uani 1 1 d . . . . .
H17A H 0.2501 0.1360 0.0170 0.048 Uiso 1 1 calc R U . . .
H17B H 0.1956 0.0351 0.0544 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0491(10) 0.0642(9) -0.0151(4) 0.0395(19) Uani 1 1 d . . . . .
O18 O -0.0563(8) 0.1199(8) -0.0210(3) 0.0550(18) Uani 1 1 d . . . . .
C19 C 0.0830(12) -0.0504(10) -0.0577(5) 0.052(2) Uani 1 1 d . . . . .
H19A H 0.1892 -0.0605 -0.0604 0.078 Uiso 1 1 calc R U . . .
H19B H 0.0420 -0.0490 -0.0997 0.078 Uiso 1 1 calc R U . . .
H19C H 0.0398 -0.1166 -0.0408 0.078 Uiso 1 1 calc R U . . .
S1 S 0.7406(3) 0.4750(3) 0.06190(14) 0.0422(5) Uani 1 1 d . . . . .
O1 O 0.6925(7) 0.4331(7) 0.1217(3) 0.0444(15) Uani 1 1 d . . . . .
C20 C 0.6051(15) 0.5729(11) 0.0437(6) 0.065(3) Uani 1 1 d . . . . .
H20A H 0.5124 0.5298 0.0346 0.097 Uiso 1 1 calc R U . . .
H20B H 0.6346 0.6060 0.0068 0.097 Uiso 1 1 calc R U . . .
H20C H 0.5929 0.6375 0.0796 0.097 Uiso 1 1 calc R U . . .
C21 C 0.6993(14) 0.3558(12) -0.0004(5) 0.063(3) Uani 1 1 d . . . . .
H21A H 0.7755 0.2952 -0.0024 0.095 Uiso 1 1 calc R U . . .
H21B H 0.6950 0.3855 -0.0403 0.095 Uiso 1 1 calc R U . . .
H21C H 0.6046 0.3208 0.0071 0.095 Uiso 1 1 calc R U . . .
C22 C 0.2896(10) 0.8073(8) 0.7883(4) 0.0369(18) Uani 1 1 d . . . . .
H22A H 0.2681 0.8906 0.8072 0.044 Uiso 1 1 calc R U . . .
H22B H 0.1967 0.7617 0.7827 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3671(11) 0.8015(9) 0.7245(4) 0.042(2) Uani 1 1 d . . . . .
H23A H 0.3152 0.7458 0.6911 0.051 Uiso 1 1 calc R U . . .
H23B H 0.3696 0.8810 0.7123 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5214(10) 0.7583(8) 0.7341(4) 0.0359(18) Uani 1 1 d . . . . .
H24A H 0.5880 0.8258 0.7494 0.043 Uiso 1 1 calc R U . . .
H24B H 0.5599 0.7129 0.6944 0.043 Uiso 1 1 calc R U . . .
C24A C 0.5048(9) 0.6774(7) 0.7842(3) 0.0283(15) Uani 1 1 d . . . . .
C25 C 0.4345(11) 0.5606(8) 0.7567(4) 0.0395(19) Uani 1 1 d . . . . .
H25A H 0.3266 0.5669 0.7559 0.047 Uiso 1 1 calc R U . . .
H25B H 0.4691 0.5315 0.7135 0.047 Uiso 1 1 calc R U . . .
N26 N 0.4832(9) 0.4823(7) 0.8002(4) 0.0428(17) Uani 1 1 d . . . . .
C27 C 0.6045(10) 0.5257(8) 0.8339(4) 0.0390(19) Uani 1 1 d . . . . .
O27 O 0.6712(8) 0.4763(6) 0.8706(3) 0.0474(16) Uani 1 1 d . . . . .
C27A C 0.6463(9) 0.6425(7) 0.8139(4) 0.0321(17) Uani 1 1 d . . . . .
H27A H 0.7196 0.6242 0.7796 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7156(9) 0.7346(8) 0.8664(3) 0.0309(16) Uani 1 1 d . . . . .
H28 H 0.7547 0.7999 0.8458 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6023(9) 0.7921(8) 0.9154(4) 0.0352(18) Uani 1 1 d . . . . .
H29 H 0.5586 0.7280 0.9355 0.042 Uiso 1 1 calc R U . . .
C30 C 0.4808(9) 0.8440(8) 0.8789(4) 0.0312(16) Uani 1 1 d . . . . .
O30 O 0.4552(8) 0.9472(6) 0.8873(3) 0.0445(15) Uani 1 1 d . . . . .
C30A C 0.3972(9) 0.7520(8) 0.8305(4) 0.0328(17) Uani 1 1 d . . . . .
H30A H 0.3419 0.6974 0.8533 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4176(14) 0.3704(11) 0.7992(8) 0.0748(16) Uani 1 1 d . . . . .
C32 C 0.4178(14) 0.3157(11) 0.8524(8) 0.0748(16) Uani 1 1 d . . . . .
H32 H 0.4670 0.3520 0.8899 0.090 Uiso 1 1 calc R U . . .
C33 C 0.3444(14) 0.2065(11) 0.8498(8) 0.0748(16) Uani 1 1 d . . . . .
H33 H 0.3453 0.1688 0.8857 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2694(14) 0.1522(11) 0.7944(8) 0.0748(16) Uani 1 1 d . . . . .
H34 H 0.2191 0.0790 0.7934 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2694(14) 0.2055(11) 0.7423(8) 0.0748(16) Uani 1 1 d . . . . .
H35 H 0.2203 0.1683 0.7049 0.090 Uiso 1 1 calc R U . . .
C36 C 0.3415(14) 0.3146(11) 0.7436(8) 0.0748(16) Uani 1 1 d . . . . .
H36 H 0.3396 0.3514 0.7075 0.090 Uiso 1 1 calc R U . . .
C37 C 0.8462(10) 0.6823(8) 0.8963(4) 0.0365(18) Uani 1 1 d . . . . .
O37 O 0.9497(7) 0.6507(6) 0.8545(3) 0.0397(14) Uani 1 1 d . . . . .
H37 H 1.0260 0.6195 0.8726 0.060 Uiso 1 1 d R U . . .
O38 O 0.8563(7) 0.6721(6) 0.9509(3) 0.0419(15) Uani 1 1 d . . . . .
C38 C 0.6607(10) 0.8873(8) 0.9665(4) 0.0372(18) Uani 1 1 d . . . . .
H38A H 0.7477 0.8568 0.9861 0.045 Uiso 1 1 calc R U . . .
H38B H 0.6922 0.9561 0.9477 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5513(10) 0.9278(10) 1.0162(4) 0.041(2) Uani 1 1 d . . . . .
O39 O 0.4436(8) 0.8753(7) 1.0234(3) 0.0469(16) Uani 1 1 d . . . . .
C40 C 0.5817(13) 1.0494(12) 1.0576(5) 0.059(3) Uani 1 1 d . . . . .
H40A H 0.6875 1.0611 1.0635 0.088 Uiso 1 1 calc R U . . .
H40B H 0.5356 1.0523 1.0985 0.088 Uiso 1 1 calc R U . . .
H40C H 0.5414 1.1123 1.0370 0.088 Uiso 1 1 calc R U . . .
S2 S 0.2353(3) 0.5262(3) 0.94989(16) 0.0547(7) Uani 1 1 d . . . . .
O2 O 0.1926(7) 0.5676(7) 0.8894(3) 0.0496(17) Uani 1 1 d . . . . .
C41 C 0.0949(14) 0.4266(14) 0.9636(7) 0.075(4) Uani 1 1 d . . . . .
H41A H 0.0011 0.4682 0.9676 0.113 Uiso 1 1 calc R U . . .
H41B H 0.1167 0.3967 1.0026 0.113 Uiso 1 1 calc R U . . .
H41C H 0.0894 0.3598 0.9284 0.113 Uiso 1 1 calc R U . . .
C42 C 0.1943(12) 0.6457(12) 1.0124(5) 0.057(3) Uani 1 1 d . . . . .
H42A H 0.2685 0.7084 1.0142 0.086 Uiso 1 1 calc R U . . .
H42B H 0.1943 0.6164 1.0524 0.086 Uiso 1 1 calc R U . . .
H42C H 0.0978 0.6779 1.0049 0.086 Uiso 1 1 calc R U . . .
C43 C 0.8909(12) 0.4356(9) 0.4590(5) 0.049(2) Uani 1 1 d . . . . .
H43A H 0.9341 0.3614 0.4685 0.058 Uiso 1 1 calc R U . . .
H43B H 0.8004 0.4154 0.4337 0.058 Uiso 1 1 calc R U . . .
C44 C 1.0003(11) 0.5010(10) 0.4232(4) 0.049(2) Uani 1 1 d . . . . .
H44A H 0.9538 0.5211 0.3848 0.059 Uiso 1 1 calc R U . . .
H44B H 1.0866 0.4507 0.4109 0.059 Uiso 1 1 calc R U . . .
C45 C 1.0457(10) 0.6149(10) 0.4689(5) 0.046(2) Uani 1 1 d . . . . .
H45A H 1.1298 0.6003 0.4958 0.055 Uiso 1 1 calc R U . . .
H45B H 1.0710 0.6798 0.4460 0.055 Uiso 1 1 calc R U . . .
C45A C 0.9079(9) 0.6436(8) 0.5076(4) 0.0340(17) Uani 1 1 d . . . . .
C46 C 0.7887(9) 0.6978(9) 0.4695(4) 0.0386(19) Uani 1 1 d . . . . .
H46A H 0.8319 0.7555 0.4456 0.046 Uiso 1 1 calc R U . . .
H46B H 0.7362 0.6352 0.4400 0.046 Uiso 1 1 calc R U . . .
N47 N 0.6904(8) 0.7573(7) 0.5187(3) 0.0322(14) Uani 1 1 d . . . . .
C48 C 0.7641(9) 0.7879(7) 0.5759(4) 0.0307(16) Uani 1 1 d . . . . .
O48 O 0.7161(6) 0.8441(5) 0.6243(3) 0.0324(12) Uani 1 1 d . . . . .
C48A C 0.9193(9) 0.7427(8) 0.5666(4) 0.0337(17) Uani 1 1 d . . . . .
H48A H 0.9808 0.8084 0.5556 0.040 Uiso 1 1 calc R U . . .
C49 C 0.9875(9) 0.7041(7) 0.6249(4) 0.0316(16) Uani 1 1 d . . . . .
H49 H 1.0938 0.6901 0.6162 0.038 Uiso 1 1 calc R U . . .
C50 C 0.9220(9) 0.5858(8) 0.6377(4) 0.0353(17) Uani 1 1 d . . . . .
H50 H 0.8151 0.5967 0.6458 0.042 Uiso 1 1 calc R U . . .
C51 C 0.9418(9) 0.4951(8) 0.5770(4) 0.0360(18) Uani 1 1 d . . . . .
O51 O 1.0217(8) 0.4122(6) 0.5756(3) 0.0464(15) Uani 1 1 d . . . . .
C51A C 0.8573(9) 0.5232(7) 0.5208(4) 0.0345(17) Uani 1 1 d . . . . .
H51A H 0.7499 0.5243 0.5291 0.041 Uiso 1 1 calc R U . . .
C52 C 0.5489(9) 0.7963(7) 0.5059(4) 0.0335(17) Uani 1 1 d . . . . .
C53 C 0.4442(10) 0.8253(8) 0.5519(4) 0.0365(18) Uani 1 1 d . . . . .
H53 H 0.4668 0.8177 0.5941 0.044 Uiso 1 1 calc R U . . .
C54 C 0.3078(10) 0.8649(9) 0.5376(5) 0.042(2) Uani 1 1 d . . . . .
H54 H 0.2386 0.8864 0.5700 0.050 Uiso 1 1 calc R U . . .
C55 C 0.2717(10) 0.8735(8) 0.4765(5) 0.042(2) Uani 1 1 d . . . . .
H55 H 0.1770 0.8987 0.4662 0.051 Uiso 1 1 calc R U . . .
C56 C 0.3758(11) 0.8446(8) 0.4302(4) 0.043(2) Uani 1 1 d . . . . .
H56 H 0.3513 0.8521 0.3882 0.052 Uiso 1 1 calc R U . . .
C57 C 0.5107(10) 0.8063(9) 0.4428(4) 0.0399(19) Uani 1 1 d . . . . .
H57 H 0.5793 0.7863 0.4100 0.048 Uiso 1 1 calc R U . . .
C58 C 0.9775(10) 0.8068(8) 0.6799(4) 0.0383(19) Uani 1 1 d . . . . .
O58 O 1.0358(7) 0.9057(6) 0.6751(3) 0.0383(13) Uani 1 1 d . . . . .
H58 H 0.9955 0.9640 0.7030 0.057 Uiso 0.35 1 d R U P A 2
O59 O 0.9091(7) 0.7907(6) 0.7293(3) 0.0382(13) Uani 1 1 d . . . . .
H59 H 0.8894 0.8616 0.7530 0.057 Uiso 0.65 1 d R U P B 1
C59 C 0.9926(10) 0.5392(8) 0.6924(4) 0.0378(18) Uani 1 1 d . . . . .
H59A H 1.0081 0.6062 0.7277 0.045 Uiso 1 1 calc R U . . .
H59B H 1.0896 0.5061 0.6795 0.045 Uiso 1 1 calc R U . . .
C60 C 0.8999(11) 0.4425(9) 0.7153(5) 0.046(2) Uani 1 1 d . . . . .
O60 O 0.7798(8) 0.4161(7) 0.6925(4) 0.0566(18) Uani 1 1 d . . . . .
C61 C 0.9662(13) 0.3908(9) 0.7696(5) 0.054(3) Uani 1 1 d . . . . .
H61A H 1.0658 0.4217 0.7784 0.081 Uiso 1 1 calc R U . . .
H61B H 0.9689 0.3040 0.7583 0.081 Uiso 1 1 calc R U . . .
H61C H 0.9065 0.4134 0.8072 0.081 Uiso 1 1 calc R U . . .
S3 S 0.8260(5) 0.0907(4) 0.7891(2) 0.0485(8) Uani 0.65 1 d D . P C 1
O3 O 0.8388(11) -0.0310(5) 0.8059(4) 0.0485(8) Uani 0.65 1 d D . P C 1
C62 C 0.6670(10) 0.0889(10) 0.7413(5) 0.0485(8) Uani 0.65 1 d D . P C 1
H62A H 0.6844 0.0402 0.7001 0.073 Uiso 0.65 1 calc R U P C 1
H62B H 0.6436 0.1702 0.7361 0.073 Uiso 0.65 1 calc R U P C 1
H62C H 0.5851 0.0554 0.7614 0.073 Uiso 0.65 1 calc R U P C 1
C63 C 0.7543(15) 0.1839(8) 0.8558(4) 0.0485(8) Uani 0.65 1 d D . P C 1
H63A H 0.8282 0.1963 0.8896 0.073 Uiso 0.65 1 calc R U P C 1
H63B H 0.6673 0.1465 0.8701 0.073 Uiso 0.65 1 calc R U P C 1
H63C H 0.7277 0.2606 0.8447 0.073 Uiso 0.65 1 calc R U P C 1
S3' S 0.7735(9) 0.0456(7) 0.7861(4) 0.059(2) Uani 0.35 1 d D . P D 2
O3' O 0.9177(15) 0.0702(13) 0.7580(9) 0.059(2) Uani 0.35 1 d D . P D 2
C62' C 0.805(3) -0.0703(15) 0.8294(10) 0.059(2) Uani 0.35 1 d D . P D 2
H62D H 0.8224 -0.1446 0.8002 0.089 Uiso 0.35 1 calc R U P D 2
H62E H 0.7188 -0.0797 0.8548 0.089 Uiso 0.35 1 calc R U P D 2
H62F H 0.8903 -0.0506 0.8571 0.089 Uiso 0.35 1 calc R U P D 2
C63' C 0.750(3) 0.1587(14) 0.8525(9) 0.059(2) Uani 0.35 1 d D . P D 2
H63D H 0.7289 0.2340 0.8385 0.089 Uiso 0.35 1 calc R U P D 2
H63E H 0.8394 0.1670 0.8783 0.089 Uiso 0.35 1 calc R U P D 2
H63F H 0.6681 0.1376 0.8774 0.089 Uiso 0.35 1 calc R U P D 2
C64 C 0.3958(12) 0.4754(10) 0.5544(5) 0.051(2) Uani 1 1 d . . . . .
H64A H 0.3069 0.4910 0.5801 0.062 Uiso 1 1 calc R U . . .
H64B H 0.4382 0.5522 0.5480 0.062 Uiso 1 1 calc R U . . .
C65 C 0.5103(11) 0.4024(11) 0.5868(5) 0.052(3) Uani 1 1 d . . . . .
H65A H 0.5980 0.4517 0.6005 0.063 Uiso 1 1 calc R U . . .
H65B H 0.4671 0.3773 0.6243 0.063 Uiso 1 1 calc R U . . .
C66 C 0.5513(10) 0.2962(10) 0.5398(4) 0.042(2) Uani 1 1 d . . . . .
H66A H 0.5789 0.2292 0.5609 0.051 Uiso 1 1 calc R U . . .
H66B H 0.6340 0.3148 0.5139 0.051 Uiso 1 1 calc R U . . .
C66A C 0.4091(9) 0.2659(8) 0.4984(4) 0.0345(17) Uani 1 1 d . . . . .
C67 C 0.2888(10) 0.2091(8) 0.5321(4) 0.0377(18) Uani 1 1 d . . . . .
H67A H 0.3290 0.1471 0.5541 0.045 Uiso 1 1 calc R U . . .
H67B H 0.2381 0.2694 0.5628 0.045 Uiso 1 1 calc R U . . .
N68 N 0.1907(8) 0.1577(7) 0.4804(3) 0.0347(15) Uani 1 1 d . . . . .
C69 C 0.2612(9) 0.1398(8) 0.4251(4) 0.0336(17) Uani 1 1 d . . . . .
O69 O 0.2108(7) 0.0925(6) 0.3734(3) 0.0361(13) Uani 1 1 d . . . . .
C69A C 0.4189(10) 0.1801(8) 0.4371(4) 0.0346(17) Uani 1 1 d . . . . .
H69A H 0.4770 0.1102 0.4450 0.042 Uiso 1 1 calc R U . . .
C70 C 0.4888(9) 0.2269(8) 0.3810(4) 0.0357(18) Uani 1 1 d . . . . .
H70 H 0.5951 0.2401 0.3915 0.043 Uiso 1 1 calc R U . . .
C71 C 0.4251(9) 0.3494(8) 0.3730(4) 0.0342(17) Uani 1 1 d . . . . .
H71 H 0.3184 0.3383 0.3629 0.041 Uiso 1 1 calc R U . . .
C72 C 0.4404(9) 0.4314(8) 0.4367(4) 0.0376(18) Uani 1 1 d . . . . .
O72 O 0.5195(8) 0.5160(7) 0.4423(3) 0.0503(16) Uani 1 1 d . . . . .
C72A C 0.3600(9) 0.3945(8) 0.4902(4) 0.0347(17) Uani 1 1 d . . . . .
H72A H 0.2523 0.3949 0.4817 0.042 Uiso 1 1 calc R U . . .
C73 C 0.0485(10) 0.1200(8) 0.4928(4) 0.0377(18) Uani 1 1 d . . . . .
C74 C -0.0565(10) 0.0912(8) 0.4426(4) 0.0379(18) Uani 1 1 d . . . . .
H74 H -0.0321 0.0989 0.4008 0.046 Uiso 1 1 calc R U . . .
C75 C -0.1947(10) 0.0519(9) 0.4560(5) 0.045(2) Uani 1 1 d . . . . .
H75 H -0.2655 0.0336 0.4231 0.054 Uiso 1 1 calc R U . . .
C76 C -0.2305(10) 0.0389(8) 0.5163(5) 0.041(2) Uani 1 1 d . . . . .
H76 H -0.3245 0.0102 0.5248 0.050 Uiso 1 1 calc R U . . .
C77 C -0.1278(10) 0.0682(9) 0.5644(4) 0.042(2) Uani 1 1 d . . . . .
H77 H -0.1530 0.0624 0.6063 0.050 Uiso 1 1 calc R U . . .
C78 C 0.0097(10) 0.1054(9) 0.5520(4) 0.0407(19) Uani 1 1 d . . . . .
H78 H 0.0797 0.1214 0.5853 0.049 Uiso 1 1 calc R U . . .
C79 C 0.4794(10) 0.1303(9) 0.3236(4) 0.039(2) Uani 1 1 d . . . . .
O79 O 0.5357(7) 0.0333(6) 0.3244(3) 0.0424(14) Uani 1 1 d . . . . .
H79 H 0.5019 -0.0197 0.2915 0.064 Uiso 0.35 1 d R U P E 2
O80 O 0.4102(8) 0.1588(6) 0.2745(3) 0.0431(14) Uani 1 1 d . . . . .
H80 H 0.3943 0.0926 0.2459 0.065 Uiso 0.65 1 d R U P F 1
C80 C 0.4940(11) 0.4043(9) 0.3222(4) 0.042(2) Uani 1 1 d . . . . .
H80A H 0.4952 0.3451 0.2828 0.050 Uiso 1 1 calc R U . . .
H80B H 0.5966 0.4262 0.3343 0.050 Uiso 1 1 calc R U . . .
C81 C 0.4128(12) 0.5137(9) 0.3105(5) 0.048(2) Uani 1 1 d . . . . .
O81 O 0.2866(9) 0.5313(7) 0.3259(4) 0.0593(19) Uani 1 1 d . . . . .
C82 C 0.4879(19) 0.5919(13) 0.2719(8) 0.090(5) Uani 1 1 d . . . . .
H82A H 0.5893 0.5660 0.2648 0.135 Uiso 1 1 calc R U . . .
H82B H 0.4868 0.6743 0.2942 0.135 Uiso 1 1 calc R U . . .
H82C H 0.4367 0.5866 0.2313 0.135 Uiso 1 1 calc R U . . .
S4 S 0.2645(5) 0.8889(4) 0.17286(19) 0.0517(8) Uani 0.65 1 d D . P G 1
O4 O 0.3389(11) 1.0079(5) 0.1806(4) 0.0517(8) Uani 0.65 1 d D . P G 1
C83 C 0.2149(14) 0.8678(10) 0.2492(4) 0.0517(8) Uani 0.65 1 d D . P G 1
H83A H 0.1353 0.9220 0.2645 0.078 Uiso 0.65 1 calc R U P G 1
H83B H 0.2996 0.8842 0.2777 0.078 Uiso 0.65 1 calc R U P G 1
H83C H 0.1823 0.7855 0.2476 0.078 Uiso 0.65 1 calc R U P G 1
C84 C 0.4029(11) 0.7804(8) 0.1620(6) 0.0517(8) Uani 0.65 1 d D . P G 1
H84A H 0.4464 0.7775 0.1205 0.078 Uiso 0.65 1 calc R U P G 1
H84B H 0.3606 0.7026 0.1647 0.078 Uiso 0.65 1 calc R U P G 1
H84C H 0.4785 0.8007 0.1946 0.078 Uiso 0.65 1 calc R U P G 1
S4' S 0.3085(16) 0.9127(13) 0.2112(6) 0.0456(19) Uani 0.15 1 d D . P H 2
O4' O 0.439(3) 0.874(3) 0.2450(13) 0.0456(19) Uani 0.15 1 d D . P H 2
C83' C 0.270(5) 0.797(2) 0.1471(13) 0.0456(19) Uani 0.15 1 d D . P H 2
H83D H 0.2277 0.7288 0.1629 0.068 Uiso 0.15 1 calc R U P H 2
H83E H 0.3601 0.7727 0.1247 0.068 Uiso 0.15 1 calc R U P H 2
H83F H 0.1995 0.8249 0.1184 0.068 Uiso 0.15 1 calc R U P H 2
C84' C 0.372(5) 1.015(3) 0.1650(15) 0.0456(19) Uani 0.15 1 d D . P H 2
H84D H 0.4045 1.0886 0.1926 0.068 Uiso 0.15 1 calc R U P H 2
H84E H 0.2934 1.0337 0.1372 0.068 Uiso 0.15 1 calc R U P H 2
H84F H 0.4548 0.9809 0.1396 0.068 Uiso 0.15 1 calc R U P H 2
S4" S 0.3283(13) 0.8179(10) 0.2014(4) 0.0456(19) Uani 0.2 1 d D . P I 3
O4" O 0.4726(16) 0.870(3) 0.2262(10) 0.0456(19) Uani 0.2 1 d D . P I 3
C83" C 0.203(2) 0.850(3) 0.2637(9) 0.0456(19) Uani 0.2 1 d D . P I 3
H83G H 0.2255 0.8017 0.2958 0.068 Uiso 0.2 1 calc R U P I 3
H83H H 0.1031 0.8317 0.2475 0.068 Uiso 0.2 1 calc R U P I 3
H83I H 0.2097 0.9344 0.2824 0.068 Uiso 0.2 1 calc R U P I 3
C84" C 0.252(3) 0.917(3) 0.1553(14) 0.0456(19) Uani 0.2 1 d D . P I 3
H84G H 0.3087 0.9135 0.1168 0.068 Uiso 0.2 1 calc R U P I 3
H84H H 0.2544 0.9976 0.1794 0.068 Uiso 0.2 1 calc R U P I 3
H84I H 0.1504 0.8933 0.1441 0.068 Uiso 0.2 1 calc R U P I 3
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
C9A C1 C2 105.6(7) . . ?
C9A C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
C9A C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
C3 C2 C1 105.1(7) . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C3A C3 C2 103.8(7) . . ?
C3A C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C3A C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C3 C3A C4 113.0(7) . . ?
C3 C3A C6A 117.8(7) . . ?
C4 C3A C6A 102.2(7) . . ?
C3 C3A C9A 101.9(7) . . ?
C4 C3A C9A 108.8(7) . . ?
C6A C3A C9A 113.3(6) . . ?
N5 C4 C3A 104.5(7) . . ?
N5 C4 H4A 110.9 . . ?
C3A C4 H4A 110.9 . . ?
N5 C4 H4B 110.9 . . ?
C3A C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C6 N5 C10 129.0(8) . . ?
C6 N5 C4 110.0(7) . . ?
C10 N5 C4 120.4(8) . . ?
O6 C6 N5 124.6(9) . . ?
O6 C6 C6A 125.7(8) . . ?
N5 C6 C6A 109.6(7) . . ?
C6 C6A C3A 103.4(7) . . ?
C6 C6A C7 114.2(7) . . ?
C3A C6A C7 117.3(7) . . ?
C6 C6A H6A 107.1 . . ?
C3A C6A H6A 107.1 . . ?
C7 C6A H6A 107.1 . . ?
C16 C7 C8 113.7(6) . . ?
C16 C7 C6A 110.5(7) . . ?
C8 C7 C6A 112.1(7) . . ?
C16 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C6A C7 H7 106.7 . . ?
C17 C8 C7 114.1(7) . . ?
C17 C8 C9 109.5(7) . . ?
C7 C8 C9 108.0(6) . . ?
C17 C8 H8 108.3 . . ?
C7 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
O9 C9 C9A 125.2(8) . . ?
O9 C9 C8 120.5(8) . . ?
C9A C9 C8 114.3(7) . . ?
C9 C9A C1 111.6(7) . . ?
C9 C9A C3A 110.9(7) . . ?
C1 C9A C3A 104.8(6) . . ?
C9 C9A H9A 109.8 . . ?
C1 C9A H9A 109.8 . . ?
C3A C9A H9A 109.8 . . ?
C15 C10 C11 119.1(10) . . ?
C15 C10 N5 120.5(9) . . ?
C11 C10 N5 120.4(10) . . ?
C12 C11 C10 119.6(12) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.4(12) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.2(12) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.3(13) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 121.0(11) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O17 C16 O16 124.0(8) . . ?
O17 C16 C7 125.8(7) . . ?
O16 C16 C7 110.2(6) . . ?
C16 O16 H16 109.4 . . ?
C18 C17 C8 112.1(8) . . ?
C18 C17 H17A 109.2 . . ?
C8 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C8 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O18 C18 C19 122.9(9) . . ?
O18 C18 C17 122.4(8) . . ?
C19 C18 C17 114.7(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 S1 C20 106.7(5) . . ?
O1 S1 C21 105.6(5) . . ?
C20 S1 C21 97.1(6) . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30A C22 C23 105.7(7) . . ?
C30A C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C30A C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
C24 C23 C22 106.1(7) . . ?
C24 C23 H23A 110.5 . . ?
C22 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C23 C24 C24A 104.3(7) . . ?
C23 C24 H24A 110.9 . . ?
C24A C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
C24A C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C25 C24A C27A 103.9(7) . . ?
C25 C24A C24 111.4(6) . . ?
C27A C24A C24 116.0(7) . . ?
C25 C24A C30A 109.5(7) . . ?
C27A C24A C30A 115.3(6) . . ?
C24 C24A C30A 100.8(6) . . ?
N26 C25 C24A 102.7(7) . . ?
N26 C25 H25A 111.2 . . ?
C24A C25 H25A 111.2 . . ?
N26 C25 H25B 111.2 . . ?
C24A C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C27 N26 C31 126.4(9) . . ?
C27 N26 C25 112.0(7) . . ?
C31 N26 C25 121.1(9) . . ?
O27 C27 N26 125.7(8) . . ?
O27 C27 C27A 126.4(8) . . ?
N26 C27 C27A 107.8(7) . . ?
C24A C27A C27 102.4(7) . . ?
C24A C27A C28 117.0(6) . . ?
C27 C27A C28 114.4(6) . . ?
C24A C27A H27A 107.5 . . ?
C27 C27A H27A 107.5 . . ?
C28 C27A H27A 107.5 . . ?
C37 C28 C27A 110.9(7) . . ?
C37 C28 C29 112.9(6) . . ?
C27A C28 C29 112.7(7) . . ?
C37 C28 H28 106.6 . . ?
C27A C28 H28 106.6 . . ?
C29 C28 H28 106.6 . . ?
C38 C29 C30 109.3(7) . . ?
C38 C29 C28 115.8(7) . . ?
C30 C29 C28 107.0(6) . . ?
C38 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
C28 C29 H29 108.2 . . ?
O30 C30 C29 122.1(8) . . ?
O30 C30 C30A 123.2(7) . . ?
C29 C30 C30A 114.8(7) . . ?
C30 C30A C22 114.0(7) . . ?
C30 C30A C24A 110.8(7) . . ?
C22 C30A C24A 105.2(6) . . ?
C30 C30A H30A 108.9 . . ?
C22 C30A H30A 108.9 . . ?
C24A C30A H30A 108.9 . . ?
C32 C31 N26 121.7(13) . . ?
C32 C31 C36 119.2(12) . . ?
N26 C31 C36 119.0(12) . . ?
C31 C32 C33 119.5(15) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 120.8(14) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 119.8(12) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.6(15) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.2(14) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
O38 C37 O37 123.9(8) . . ?
O38 C37 C28 125.2(7) . . ?
O37 C37 C28 110.9(7) . . ?
C37 O37 H37 110.1 . . ?
C39 C38 C29 112.9(7) . . ?
C39 C38 H38A 109.0 . . ?
C29 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C29 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
O39 C39 C38 124.3(9) . . ?
O39 C39 C40 119.7(8) . . ?
C38 C39 C40 115.9(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 S2 C41 105.8(5) . . ?
O2 S2 C42 106.4(5) . . ?
C41 S2 C42 98.1(7) . . ?
S2 C41 H41A 109.5 . . ?
S2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S2 C42 H42A 109.5 . . ?
S2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C51A 105.7(8) . . ?
C44 C43 H43A 110.6 . . ?
C51A C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C51A C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
C43 C44 C45 106.1(7) . . ?
C43 C44 H44A 110.5 . . ?
C45 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
C45 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
C45A C45 C44 102.2(8) . . ?
C45A C45 H45A 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C45A C45 H45B 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C51A C45A C45 103.9(7) . . ?
C51A C45A C48A 114.6(7) . . ?
C45 C45A C48A 117.4(7) . . ?
C51A C45A C46 110.2(7) . . ?
C45 C45A C46 111.0(7) . . ?
C48A C45A C46 99.8(7) . . ?
N47 C46 C45A 103.2(6) . . ?
N47 C46 H46A 111.1 . . ?
C45A C46 H46A 111.1 . . ?
N47 C46 H46B 111.1 . . ?
C45A C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C48 N47 C52 124.6(7) . . ?
C48 N47 C46 111.0(7) . . ?
C52 N47 C46 123.4(6) . . ?
O48 C48 N47 126.9(8) . . ?
O48 C48 C48A 125.5(7) . . ?
N47 C48 C48A 107.5(7) . . ?
C48 C48A C49 114.0(6) . . ?
C48 C48A C45A 103.9(6) . . ?
C49 C48A C45A 115.0(7) . . ?
C48 C48A H48A 107.9 . . ?
C49 C48A H48A 107.9 . . ?
C45A C48A H48A 107.9 . . ?
C58 C49 C48A 108.5(7) . . ?
C58 C49 C50 114.4(7) . . ?
C48A C49 C50 112.3(7) . . ?
C58 C49 H49 107.1 . . ?
C48A C49 H49 107.1 . . ?
C50 C49 H49 107.1 . . ?
C59 C50 C51 109.5(7) . . ?
C59 C50 C49 114.5(7) . . ?
C51 C50 C49 106.1(7) . . ?
C59 C50 H50 108.9 . . ?
C51 C50 H50 108.9 . . ?
C49 C50 H50 108.9 . . ?
O51 C51 C51A 124.6(8) . . ?
O51 C51 C50 121.0(8) . . ?
C51A C51 C50 114.4(7) . . ?
C51 C51A C45A 108.8(7) . . ?
C51 C51A C43 112.8(7) . . ?
C45A C51A C43 104.0(7) . . ?
C51 C51A H51A 110.3 . . ?
C45A C51A H51A 110.3 . . ?
C43 C51A H51A 110.3 . . ?
C53 C52 N47 123.1(7) . . ?
C53 C52 C57 118.1(8) . . ?
N47 C52 C57 118.8(7) . . ?
C54 C53 C52 121.2(8) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 120.2(8) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 118.9(8) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C57 C56 C55 122.3(8) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C52 119.2(8) . . ?
C56 C57 H57 120.4 . . ?
C52 C57 H57 120.4 . . ?
O58 C58 O59 122.4(7) . . ?
O58 C58 C49 118.9(8) . . ?
O59 C58 C49 118.8(8) . . ?
C58 O58 H58 109.6 . . ?
C58 O59 H59 109.4 . . ?
C50 C59 C60 112.9(8) . . ?
C50 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
C50 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
O60 C60 C61 124.0(9) . . ?
O60 C60 C59 120.5(9) . . ?
C61 C60 C59 115.4(8) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O3 S3 C63 106.5(3) . . ?
O3 S3 C62 106.8(3) . . ?
C63 S3 C62 96.1(2) . . ?
S3 C62 H62A 109.5 . . ?
S3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
S3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
S3 C63 H63A 109.5 . . ?
S3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
S3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O3' S3' C63' 106.5(3) . . ?
O3' S3' C62' 106.5(3) . . ?
C63' S3' C62' 95.9(3) . . ?
S3' C62' H62D 109.5 . . ?
S3' C62' H62E 109.5 . . ?
H62D C62' H62E 109.5 . . ?
S3' C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
S3' C63' H63D 109.5 . . ?
S3' C63' H63E 109.5 . . ?
H63D C63' H63E 109.5 . . ?
S3' C63' H63F 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
C72A C64 C65 104.3(8) . . ?
C72A C64 H64A 110.9 . . ?
C65 C64 H64A 110.9 . . ?
C72A C64 H64B 110.9 . . ?
C65 C64 H64B 110.9 . . ?
H64A C64 H64B 108.9 . . ?
C66 C65 C64 107.7(8) . . ?
C66 C65 H65A 110.2 . . ?
C64 C65 H65A 110.2 . . ?
C66 C65 H65B 110.2 . . ?
C64 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
C65 C66 C66A 104.1(7) . . ?
C65 C66 H66A 110.9 . . ?
C66A C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
C66A C66 H66B 110.9 . . ?
H66A C66 H66B 108.9 . . ?
C69A C66A C67 101.9(7) . . ?
C69A C66A C66 119.0(7) . . ?
C67 C66A C66 113.0(7) . . ?
C69A C66A C72A 113.5(7) . . ?
C67 C66A C72A 109.1(7) . . ?
C66 C66A C72A 100.4(7) . . ?
N68 C67 C66A 102.7(7) . . ?
N68 C67 H67A 111.2 . . ?
C66A C67 H67A 111.2 . . ?
N68 C67 H67B 111.2 . . ?
C66A C67 H67B 111.2 . . ?
H67A C67 H67B 109.1 . . ?
C69 N68 C73 127.9(7) . . ?
C69 N68 C67 111.0(7) . . ?
C73 N68 C67 120.5(7) . . ?
O69 C69 N68 126.7(8) . . ?
O69 C69 C69A 124.6(7) . . ?
N68 C69 C69A 108.5(7) . . ?
C66A C69A C69 102.3(7) . . ?
C66A C69A C70 117.1(7) . . ?
C69 C69A C70 113.6(7) . . ?
C66A C69A H69A 107.8 . . ?
C69 C69A H69A 107.8 . . ?
C70 C69A H69A 107.8 . . ?
C79 C70 C69A 108.6(7) . . ?
C79 C70 C71 115.9(7) . . ?
C69A C70 C71 111.6(7) . . ?
C79 C70 H70 106.7 . . ?
C69A C70 H70 106.7 . . ?
C71 C70 H70 106.7 . . ?
C80 C71 C72 110.9(7) . . ?
C80 C71 C70 114.8(7) . . ?
C72 C71 C70 107.1(7) . . ?
C80 C71 H71 108.0 . . ?
C72 C71 H71 108.0 . . ?
C70 C71 H71 108.0 . . ?
O72 C72 C72A 123.8(8) . . ?
O72 C72 C71 119.8(8) . . ?
C72A C72 C71 116.4(7) . . ?
C72 C72A C64 112.6(7) . . ?
C72 C72A C66A 109.7(7) . . ?
C64 C72A C66A 105.3(7) . . ?
C72 C72A H72A 109.7 . . ?
C64 C72A H72A 109.7 . . ?
C66A C72A H72A 109.7 . . ?
C78 C73 N68 121.1(8) . . ?
C78 C73 C74 118.6(8) . . ?
N68 C73 C74 120.2(7) . . ?
C75 C74 C73 118.9(8) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C76 C75 C74 121.0(9) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C75 C76 C77 119.2(8) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C78 C77 C76 120.7(8) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C73 121.5(9) . . ?
C77 C78 H78 119.2 . . ?
C73 C78 H78 119.2 . . ?
O79 C79 O80 124.2(8) . . ?
O79 C79 C70 120.2(8) . . ?
O80 C79 C70 115.6(8) . . ?
C79 O79 H79 109.5 . . ?
C79 O80 H80 109.0 . . ?
C71 C80 C81 112.0(8) . . ?
C71 C80 H80A 109.2 . . ?
C81 C80 H80A 109.2 . . ?
C71 C80 H80B 109.2 . . ?
C81 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
O81 C81 C82 120.6(11) . . ?
O81 C81 C80 121.8(9) . . ?
C82 C81 C80 117.2(10) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O4 S4 C84 107.1(3) . . ?
O4 S4 C83 106.6(3) . . ?
C84 S4 C83 96.3(2) . . ?
S4 C83 H83A 109.5 . . ?
S4 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
S4 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
S4 C84 H84A 109.5 . . ?
S4 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
S4 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O4' S4' C84' 106.7(3) . . ?
O4' S4' C83' 106.7(3) . . ?
C84' S4' C83' 95.9(3) . . ?
S4' C83' H83D 109.5 . . ?
S4' C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
S4' C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?
S4' C84' H84D 109.5 . . ?
S4' C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
S4' C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
O4" S4" C84" 106.8(3) . . ?
O4" S4" C83" 106.7(3) . . ?
C84" S4" C83" 95.9(3) . . ?
S4" C83" H83G 109.5 . . ?
S4" C83" H83H 109.5 . . ?
H83G C83" H83H 109.5 . . ?
S4" C83" H83I 109.5 . . ?
H83G C83" H83I 109.5 . . ?
H83H C83" H83I 109.5 . . ?
S4" C84" H84G 109.5 . . ?
S4" C84" H84H 109.5 . . ?
H84G C84" H84H 109.5 . . ?
S4" C84" H84I 109.5 . . ?
H84G C84" H84I 109.5 . . ?
H84H C84" H84I 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
C1 C9A 1.543(11) . ?
C1 C2 1.564(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.531(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3A 1.516(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3A C4 1.531(12) . ?
C3A C6A 1.531(12) . ?
C3A C9A 1.568(11) . ?
C4 N5 1.488(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 C6 1.363(12) . ?
N5 C10 1.419(12) . ?
C6 O6 1.241(11) . ?
C6 C6A 1.523(12) . ?
C6A C7 1.544(11) . ?
C6A H6A 1.0000 . ?
C7 C16 1.524(11) . ?
C7 C8 1.536(12) . ?
C7 H7 1.0000 . ?
C8 C17 1.522(12) . ?
C8 C9 1.541(11) . ?
C8 H8 1.0000 . ?
C9 O9 1.182(10) . ?
C9 C9A 1.512(12) . ?
C9A H9A 1.0000 . ?
C10 C15 1.383(16) . ?
C10 C11 1.413(14) . ?
C11 C12 1.399(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.41(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(17) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O17 1.202(10) . ?
C16 O16 1.343(10) . ?
O16 H16 0.8998 . ?
C17 C18 1.523(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O18 1.176(12) . ?
C18 C19 1.499(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S1 O1 1.522(6) . ?
S1 C20 1.759(11) . ?
S1 C21 1.775(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C30A 1.543(11) . ?
C22 C23 1.548(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C24A 1.549(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24A C25 1.503(12) . ?
C24A C27A 1.522(11) . ?
C24A C30A 1.557(11) . ?
C25 N26 1.473(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N26 C27 1.361(12) . ?
N26 C31 1.408(14) . ?
C27 O27 1.212(11) . ?
C27 C27A 1.523(11) . ?
C27A C28 1.534(12) . ?
C27A H27A 1.0000 . ?
C28 C37 1.524(11) . ?
C28 C29 1.554(11) . ?
C28 H28 1.0000 . ?
C29 C38 1.498(13) . ?
C29 C30 1.534(11) . ?
C29 H29 1.0000 . ?
C30 O30 1.187(10) . ?
C30 C30A 1.541(12) . ?
C30A H30A 1.0000 . ?
C31 C32 1.40(2) . ?
C31 C36 1.43(2) . ?
C32 C33 1.407(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.42(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.37(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O38 1.207(10) . ?
C37 O37 1.324(10) . ?
O37 H37 0.9000 . ?
C38 C39 1.491(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O39 1.177(12) . ?
C39 C40 1.538(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S2 O2 1.512(6) . ?
S2 C41 1.775(12) . ?
S2 C42 1.789(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.540(15) . ?
C43 C51A 1.556(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.543(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C45A 1.525(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45A C51A 1.525(12) . ?
C45A C48A 1.552(11) . ?
C45A C46 1.553(12) . ?
C46 N47 1.474(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N47 C48 1.388(10) . ?
N47 C52 1.410(11) . ?
C48 O48 1.216(10) . ?
C48 C48A 1.515(12) . ?
C48A C49 1.532(11) . ?
C48A H48A 1.0000 . ?
C49 C58 1.521(11) . ?
C49 C50 1.547(11) . ?
C49 H49 1.0000 . ?
C50 C59 1.516(12) . ?
C50 C51 1.535(12) . ?
C50 H50 1.0000 . ?
C51 O51 1.196(11) . ?
C51 C51A 1.513(12) . ?
C51A H51A 1.0000 . ?
C52 C53 1.387(12) . ?
C52 C57 1.426(11) . ?
C53 C54 1.378(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.351(13) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 O58 1.269(11) . ?
C58 O59 1.283(11) . ?
O58 H58 0.9000 . ?
O59 H59 0.9001 . ?
C59 C60 1.543(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O60 1.213(13) . ?
C60 C61 1.525(14) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
S3 O3 1.503(3) . ?
S3 C63 1.769(3) . ?
S3 C62 1.770(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
S3' O3' 1.504(4) . ?
S3' C63' 1.771(4) . ?
S3' C62' 1.771(4) . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C63' H63D 0.9800 . ?
C63' H63E 0.9800 . ?
C63' H63F 0.9800 . ?
C64 C72A 1.556(12) . ?
C64 C65 1.574(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.491(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C66A 1.572(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66A C69A 1.506(12) . ?
C66A C67 1.530(11) . ?
C66A C72A 1.578(12) . ?
C67 N68 1.462(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
N68 C69 1.349(10) . ?
N68 C73 1.412(11) . ?
C69 O69 1.234(10) . ?
C69 C69A 1.518(12) . ?
C69A C70 1.552(11) . ?
C69A H69A 1.0000 . ?
C70 C79 1.510(12) . ?
C70 C71 1.555(12) . ?
C70 H70 1.0000 . ?
C71 C80 1.501(12) . ?
C71 C72 1.527(12) . ?
C71 H71 1.0000 . ?
C72 O72 1.194(11) . ?
C72 C72A 1.497(12) . ?
C72A H72A 1.0000 . ?
C73 C78 1.370(12) . ?
C73 C74 1.432(12) . ?
C74 C75 1.391(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.379(14) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(14) . ?
C76 H76 0.9500 . ?
C77 C78 1.370(13) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 O79 1.226(12) . ?
C79 O80 1.318(11) . ?
O79 H79 0.9000 . ?
O80 H80 0.9000 . ?
C80 C81 1.514(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O81 1.213(13) . ?
C81 C82 1.496(16) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
S4 O4 1.501(3) . ?
S4 C84 1.765(3) . ?
S4 C83 1.771(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
S4' O4' 1.501(4) . ?
S4' C84' 1.771(4) . ?
S4' C83' 1.771(4) . ?
C83' H83D 0.9800 . ?
C83' H83E 0.9800 . ?
C83' H83F 0.9800 . ?
C84' H84D 0.9800 . ?
C84' H84E 0.9800 . ?
C84' H84F 0.9800 . ?
S4" O4" 1.500(4) . ?
S4" C84" 1.770(4) . ?
S4" C83" 1.771(4) . ?
C83" H83G 0.9800 . ?
C83" H83H 0.9800 . ?
C83" H83I 0.9800 . ?
C84" H84G 0.9800 . ?
C84" H84H 0.9800 . ?
C84" H84I 0.9800 . ?
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
O16 H16 O1 0.90 1.68 2.561(9) 165.9 .
O37 H37 O2 0.90 1.70 2.575(9) 164.8 1_655
O58 H58 O3' 0.90 1.71 2.606(16) 177.6 1_565
O59 H59 O3 0.90 1.60 2.483(10) 166.8 1_565
O79 H79 O4' 0.90 1.53 2.42(3) 168.8 1_545
O80 H80 O4 0.90 1.64 2.500(10) 159.3 1_545
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
C9A C1 C2 C3 -11.5(9) . . . . ?
C1 C2 C3 C3A 34.7(9) . . . . ?
C2 C3 C3A C4 72.9(9) . . . . ?
C2 C3 C3A C6A -168.3(7) . . . . ?
C2 C3 C3A C9A -43.7(8) . . . . ?
C3 C3A C4 N5 158.6(8) . . . . ?
C6A C3A C4 N5 31.0(9) . . . . ?
C9A C3A C4 N5 -89.0(8) . . . . ?
C3A C4 N5 C6 -20.8(10) . . . . ?
C3A C4 N5 C10 167.7(8) . . . . ?
C10 N5 C6 O6 -4.1(16) . . . . ?
C4 N5 C6 O6 -174.7(9) . . . . ?
C10 N5 C6 C6A 171.7(9) . . . . ?
C4 N5 C6 C6A 1.2(10) . . . . ?
O6 C6 C6A C3A -165.4(9) . . . . ?
N5 C6 C6A C3A 18.8(9) . . . . ?
O6 C6 C6A C7 -36.8(13) . . . . ?
N5 C6 C6A C7 147.4(8) . . . . ?
C3 C3A C6A C6 -154.4(7) . . . . ?
C4 C3A C6A C6 -29.9(8) . . . . ?
C9A C3A C6A C6 86.9(8) . . . . ?
C3 C3A C6A C7 79.0(9) . . . . ?
C4 C3A C6A C7 -156.6(7) . . . . ?
C9A C3A C6A C7 -39.8(10) . . . . ?
C6 C6A C7 C16 52.8(9) . . . . ?
C3A C6A C7 C16 174.0(7) . . . . ?
C6 C6A C7 C8 -75.1(9) . . . . ?
C3A C6A C7 C8 46.0(9) . . . . ?
C16 C7 C8 C17 57.9(10) . . . . ?
C6A C7 C8 C17 -175.8(7) . . . . ?
C16 C7 C8 C9 180.0(7) . . . . ?
C6A C7 C8 C9 -53.7(9) . . . . ?
C17 C8 C9 O9 7.0(11) . . . . ?
C7 C8 C9 O9 -117.8(9) . . . . ?
C17 C8 C9 C9A -173.3(7) . . . . ?
C7 C8 C9 C9A 61.9(9) . . . . ?
O9 C9 C9A C1 6.9(12) . . . . ?
C8 C9 C9A C1 -172.9(7) . . . . ?
O9 C9 C9A C3A 123.3(9) . . . . ?
C8 C9 C9A C3A -56.4(9) . . . . ?
C2 C1 C9A C9 105.1(8) . . . . ?
C2 C1 C9A C3A -15.0(9) . . . . ?
C3 C3A C9A C9 -84.4(8) . . . . ?
C4 C3A C9A C9 156.0(6) . . . . ?
C6A C3A C9A C9 43.2(9) . . . . ?
C3 C3A C9A C1 36.2(8) . . . . ?
C4 C3A C9A C1 -83.4(8) . . . . ?
C6A C3A C9A C1 163.8(7) . . . . ?
C6 N5 C10 C15 -145.4(11) . . . . ?
C4 N5 C10 C15 24.4(16) . . . . ?
C6 N5 C10 C11 35.8(16) . . . . ?
C4 N5 C10 C11 -154.5(10) . . . . ?
C15 C10 C11 C12 0.4(18) . . . . ?
N5 C10 C11 C12 179.3(11) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C11 C12 C13 C14 6(2) . . . . ?
C12 C13 C14 C15 -6(3) . . . . ?
C11 C10 C15 C14 -1(2) . . . . ?
N5 C10 C15 C14 -179.9(13) . . . . ?
C13 C14 C15 C10 4(3) . . . . ?
C8 C7 C16 O17 6.6(13) . . . . ?
C6A C7 C16 O17 -120.5(10) . . . . ?
C8 C7 C16 O16 -173.0(7) . . . . ?
C6A C7 C16 O16 59.9(9) . . . . ?
C7 C8 C17 C18 -173.7(7) . . . . ?
C9 C8 C17 C18 65.1(9) . . . . ?
C8 C17 C18 O18 17.2(13) . . . . ?
C8 C17 C18 C19 -163.9(8) . . . . ?
C30A C22 C23 C24 -6.8(9) . . . . ?
C22 C23 C24 C24A 30.7(9) . . . . ?
C23 C24 C24A C25 74.2(8) . . . . ?
C23 C24 C24A C27A -167.2(7) . . . . ?
C23 C24 C24A C30A -41.9(8) . . . . ?
C27A C24A C25 N26 31.6(8) . . . . ?
C24 C24A C25 N26 157.3(7) . . . . ?
C30A C24A C25 N26 -92.1(7) . . . . ?
C24A C25 N26 C27 -20.4(10) . . . . ?
C24A C25 N26 C31 166.6(9) . . . . ?
C31 N26 C27 O27 -3.6(16) . . . . ?
C25 N26 C27 O27 -176.2(9) . . . . ?
C31 N26 C27 C27A 172.8(10) . . . . ?
C25 N26 C27 C27A 0.2(10) . . . . ?
C25 C24A C27A C27 -31.5(8) . . . . ?
C24 C24A C27A C27 -154.2(7) . . . . ?
C30A C24A C27A C27 88.3(8) . . . . ?
C25 C24A C27A C28 -157.5(6) . . . . ?
C24 C24A C27A C28 79.8(8) . . . . ?
C30A C24A C27A C28 -37.6(9) . . . . ?
O27 C27 C27A C24A -163.9(9) . . . . ?
N26 C27 C27A C24A 19.8(9) . . . . ?
O27 C27 C27A C28 -36.3(13) . . . . ?
N26 C27 C27A C28 147.4(7) . . . . ?
C24A C27A C28 C37 173.7(6) . . . . ?
C27 C27A C28 C37 53.9(9) . . . . ?
C24A C27A C28 C29 46.0(9) . . . . ?
C27 C27A C28 C29 -73.8(9) . . . . ?
C37 C28 C29 C38 56.2(9) . . . . ?
C27A C28 C29 C38 -177.2(7) . . . . ?
C37 C28 C29 C30 178.2(7) . . . . ?
C27A C28 C29 C30 -55.2(8) . . . . ?
C38 C29 C30 O30 8.2(11) . . . . ?
C28 C29 C30 O30 -117.8(9) . . . . ?
C38 C29 C30 C30A -172.4(6) . . . . ?
C28 C29 C30 C30A 61.6(8) . . . . ?
O30 C30 C30A C22 6.9(11) . . . . ?
C29 C30 C30A C22 -172.5(7) . . . . ?
O30 C30 C30A C24A 125.3(8) . . . . ?
C29 C30 C30A C24A -54.0(8) . . . . ?
C23 C22 C30A C30 102.1(8) . . . . ?
C23 C22 C30A C24A -19.5(9) . . . . ?
C25 C24A C30A C30 156.4(6) . . . . ?
C27A C24A C30A C30 39.7(9) . . . . ?
C24 C24A C30A C30 -86.0(7) . . . . ?
C25 C24A C30A C22 -80.0(8) . . . . ?
C27A C24A C30A C22 163.3(7) . . . . ?
C24 C24A C30A C22 37.6(8) . . . . ?
C27 N26 C31 C32 33.5(17) . . . . ?
C25 N26 C31 C32 -154.6(10) . . . . ?
C27 N26 C31 C36 -150.3(11) . . . . ?
C25 N26 C31 C36 21.6(16) . . . . ?
N26 C31 C32 C33 176.9(11) . . . . ?
C36 C31 C32 C33 0.7(19) . . . . ?
C31 C32 C33 C34 -0.7(19) . . . . ?
C32 C33 C34 C35 0.8(19) . . . . ?
C33 C34 C35 C36 -1.0(19) . . . . ?
C34 C35 C36 C31 1.0(19) . . . . ?
C32 C31 C36 C35 -0.8(19) . . . . ?
N26 C31 C36 C35 -177.1(11) . . . . ?
C27A C28 C37 O38 -119.1(9) . . . . ?
C29 C28 C37 O38 8.5(13) . . . . ?
C27A C28 C37 O37 62.0(9) . . . . ?
C29 C28 C37 O37 -170.5(7) . . . . ?
C30 C29 C38 C39 66.4(9) . . . . ?
C28 C29 C38 C39 -172.8(7) . . . . ?
C29 C38 C39 O39 16.2(13) . . . . ?
C29 C38 C39 C40 -160.7(8) . . . . ?
C51A C43 C44 C45 8.7(10) . . . . ?
C43 C44 C45 C45A -31.4(10) . . . . ?
C44 C45 C45A C51A 42.6(9) . . . . ?
C44 C45 C45A C48A 170.3(8) . . . . ?
C44 C45 C45A C46 -75.8(9) . . . . ?
C51A C45A C46 N47 84.8(8) . . . . ?
C45 C45A C46 N47 -160.7(7) . . . . ?
C48A C45A C46 N47 -36.2(8) . . . . ?
C45A C46 N47 C48 25.4(9) . . . . ?
C45A C46 N47 C52 -165.2(7) . . . . ?
C52 N47 C48 O48 5.9(12) . . . . ?
C46 N47 C48 O48 175.2(8) . . . . ?
C52 N47 C48 C48A -171.8(7) . . . . ?
C46 N47 C48 C48A -2.5(9) . . . . ?
O48 C48 C48A C49 34.9(11) . . . . ?
N47 C48 C48A C49 -147.3(7) . . . . ?
O48 C48 C48A C45A 160.8(7) . . . . ?
N47 C48 C48A C45A -21.4(8) . . . . ?
C51A C45A C48A C48 -82.8(8) . . . . ?
C45 C45A C48A C48 154.9(7) . . . . ?
C46 C45A C48A C48 34.9(8) . . . . ?
C51A C45A C48A C49 42.5(10) . . . . ?
C45 C45A C48A C49 -79.9(9) . . . . ?
C46 C45A C48A C49 160.2(7) . . . . ?
C48 C48A C49 C58 -54.8(9) . . . . ?
C45A C48A C49 C58 -174.6(7) . . . . ?
C48 C48A C49 C50 72.7(9) . . . . ?
C45A C48A C49 C50 -47.2(9) . . . . ?
C58 C49 C50 C59 -59.5(10) . . . . ?
C48A C49 C50 C59 176.2(7) . . . . ?
C58 C49 C50 C51 179.5(7) . . . . ?
C48A C49 C50 C51 55.3(9) . . . . ?
C59 C50 C51 O51 -10.5(11) . . . . ?
C49 C50 C51 O51 113.6(9) . . . . ?
C59 C50 C51 C51A 171.6(7) . . . . ?
C49 C50 C51 C51A -64.4(9) . . . . ?
O51 C51 C51A C45A -117.8(9) . . . . ?
C50 C51 C51A C45A 60.0(9) . . . . ?
O51 C51 C51A C43 -2.9(12) . . . . ?
C50 C51 C51A C43 174.9(7) . . . . ?
C45 C45A C51A C51 83.0(8) . . . . ?
C48A C45A C51A C51 -46.4(10) . . . . ?
C46 C45A C51A C51 -158.0(7) . . . . ?
C45 C45A C51A C43 -37.5(9) . . . . ?
C48A C45A C51A C43 -166.9(7) . . . . ?
C46 C45A C51A C43 81.5(8) . . . . ?
C44 C43 C51A C51 -100.3(9) . . . . ?
C44 C43 C51A C45A 17.5(9) . . . . ?
C48 N47 C52 C53 -28.2(12) . . . . ?
C46 N47 C52 C53 163.8(8) . . . . ?
C48 N47 C52 C57 152.0(8) . . . . ?
C46 N47 C52 C57 -16.0(12) . . . . ?
N47 C52 C53 C54 178.9(8) . . . . ?
C57 C52 C53 C54 -1.3(13) . . . . ?
C52 C53 C54 C55 1.8(14) . . . . ?
C53 C54 C55 C56 -1.7(14) . . . . ?
C54 C55 C56 C57 1.2(14) . . . . ?
C55 C56 C57 C52 -0.8(14) . . . . ?
C53 C52 C57 C56 0.8(13) . . . . ?
N47 C52 C57 C56 -179.4(8) . . . . ?
C48A C49 C58 O58 -57.7(10) . . . . ?
C50 C49 C58 O58 176.0(7) . . . . ?
C48A C49 C58 O59 121.6(8) . . . . ?
C50 C49 C58 O59 -4.6(11) . . . . ?
C51 C50 C59 C60 -76.8(9) . . . . ?
C49 C50 C59 C60 164.2(7) . . . . ?
C50 C59 C60 O60 -4.4(14) . . . . ?
C50 C59 C60 C61 179.1(8) . . . . ?
C72A C64 C65 C66 7.6(11) . . . . ?
C64 C65 C66 C66A -31.5(10) . . . . ?
C65 C66 C66A C69A 166.6(8) . . . . ?
C65 C66 C66A C67 -73.9(10) . . . . ?
C65 C66 C66A C72A 42.1(9) . . . . ?
C69A C66A C67 N68 -34.7(8) . . . . ?
C66 C66A C67 N68 -163.6(7) . . . . ?
C72A C66A C67 N68 85.5(8) . . . . ?
C66A C67 N68 C69 22.1(9) . . . . ?
C66A C67 N68 C73 -165.6(7) . . . . ?
C73 N68 C69 O69 4.6(14) . . . . ?
C67 N68 C69 O69 176.2(8) . . . . ?
C73 N68 C69 C69A -171.5(8) . . . . ?
C67 N68 C69 C69A 0.1(10) . . . . ?
C67 C66A C69A C69 34.4(8) . . . . ?
C66 C66A C69A C69 159.5(8) . . . . ?
C72A C66A C69A C69 -82.7(8) . . . . ?
C67 C66A C69A C70 159.3(7) . . . . ?
C66 C66A C69A C70 -75.6(10) . . . . ?
C72A C66A C69A C70 42.2(10) . . . . ?
O69 C69 C69A C66A 161.2(8) . . . . ?
N68 C69 C69A C66A -22.6(9) . . . . ?
O69 C69 C69A C70 34.0(12) . . . . ?
N68 C69 C69A C70 -149.8(7) . . . . ?
C66A C69A C70 C79 -176.5(7) . . . . ?
C69 C69A C70 C79 -57.5(9) . . . . ?
C66A C69A C70 C71 -47.5(10) . . . . ?
C69 C69A C70 C71 71.5(9) . . . . ?
C79 C70 C71 C80 -58.7(10) . . . . ?
C69A C70 C71 C80 176.3(7) . . . . ?
C79 C70 C71 C72 177.8(7) . . . . ?
C69A C70 C71 C72 52.8(9) . . . . ?
C80 C71 C72 O72 -11.3(12) . . . . ?
C70 C71 C72 O72 114.6(9) . . . . ?
C80 C71 C72 C72A 172.5(8) . . . . ?
C70 C71 C72 C72A -61.6(9) . . . . ?
O72 C72 C72A C64 -2.4(13) . . . . ?
C71 C72 C72A C64 173.6(8) . . . . ?
O72 C72 C72A C66A -119.4(9) . . . . ?
C71 C72 C72A C66A 56.7(9) . . . . ?
C65 C64 C72A C72 -100.3(9) . . . . ?
C65 C64 C72A C66A 19.2(9) . . . . ?
C69A C66A C72A C72 -44.1(9) . . . . ?
C67 C66A C72A C72 -156.9(7) . . . . ?
C66 C66A C72A C72 84.1(8) . . . . ?
C69A C66A C72A C64 -165.5(7) . . . . ?
C67 C66A C72A C64 81.7(8) . . . . ?
C66 C66A C72A C64 -37.3(8) . . . . ?
C69 N68 C73 C78 156.1(9) . . . . ?
C67 N68 C73 C78 -14.8(13) . . . . ?
C69 N68 C73 C74 -21.1(13) . . . . ?
C67 N68 C73 C74 168.0(8) . . . . ?
C78 C73 C74 C75 1.3(13) . . . . ?
N68 C73 C74 C75 178.6(8) . . . . ?
C73 C74 C75 C76 -0.9(14) . . . . ?
C74 C75 C76 C77 1.5(14) . . . . ?
C75 C76 C77 C78 -2.4(14) . . . . ?
C76 C77 C78 C73 2.9(15) . . . . ?
N68 C73 C78 C77 -179.6(9) . . . . ?
C74 C73 C78 C77 -2.3(14) . . . . ?
C69A C70 C79 O79 -58.3(10) . . . . ?
C71 C70 C79 O79 175.1(7) . . . . ?
C69A C70 C79 O80 122.6(8) . . . . ?
C71 C70 C79 O80 -3.9(10) . . . . ?
C72 C71 C80 C81 -66.9(10) . . . . ?
C70 C71 C80 C81 171.6(7) . . . . ?
C71 C80 C81 O81 -21.1(13) . . . . ?
C71 C80 C81 C82 166.6(11) . . . . ?
