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#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517441.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_4517441
loop_
_publ_author_name
'Hilton, Margaret J.'
'Brackett, Christopher M.'
'Mercado, Brandon Q.'
'Blagg, Brian S. J.'
'Miller, Scott J.'
_publ_section_title
;
 Catalysis-Enabled Access to Cryptic Geldanamycin Oxides
;
_journal_name_full               'ACS Central Science'
_journal_paper_doi               10.1021/acscentsci.0c00024
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H40 N2 O10'
_chemical_formula_sum            'C29 H40 N2 O10'
_chemical_formula_weight         576.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1886(2)
_cell_length_b                   18.7570(3)
_cell_length_c                   20.4466(4)
_cell_measurement_reflns_used    38233
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.6120
_cell_measurement_theta_min      3.1640
_cell_volume                     3140.47(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            111707
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.572
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_min         3.197
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
; 
 Flack x determined using 2030 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0365
_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)+(0.0620P)²+0.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5039
_reflns_number_total             5520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00024_si_005.cif
_cod_data_source_block           007b-19137
_cod_database_code               4517441
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0625(2) 0.84082(10) 0.39354(10) 0.0435(5) Uani 1 1 d . . . . .
O2 O 0.5189(3) 0.65001(10) 0.38668(9) 0.0378(4) Uani 1 1 d . . . . .
H2 H 0.619(5) 0.677(2) 0.3834(18) 0.064(11) Uiso 1 1 d . . . . .
O3 O 0.5140(2) 0.61251(9) 0.21204(8) 0.0362(4) Uani 1 1 d . . . . .
O4 O 0.1202(2) 0.66322(9) 0.40661(9) 0.0389(4) Uani 1 1 d . . . . .
O5 O 0.2858(3) 0.89546(10) 0.33762(10) 0.0467(5) Uani 1 1 d . . . . .
O6 O 0.3984(3) 0.91334(11) 0.46429(11) 0.0492(5) Uani 1 1 d . . . . .
O7 O 0.2452(3) 0.73612(9) 0.62805(9) 0.0398(4) Uani 1 1 d . . . . .
O8 O 0.2421(2) 0.40729(9) 0.44563(9) 0.0371(4) Uani 1 1 d . . . . .
O9 O 0.5162(2) 0.33623(8) 0.47678(9) 0.0324(4) Uani 1 1 d . . . . .
O10 O 0.7855(2) 0.33002(10) 0.50193(10) 0.0416(5) Uani 1 1 d . . . . .
N1 N 0.1972(3) 0.68553(12) 0.52857(11) 0.0361(5) Uani 1 1 d . . . . .
H1 H 0.163(4) 0.6464(19) 0.5073(17) 0.054(10) Uiso 1 1 d . . . . .
N2 N 0.6197(3) 0.23200(12) 0.50514(13) 0.0399(6) Uani 1 1 d . . . . .
H2A H 0.514(5) 0.2145(18) 0.4996(16) 0.047(9) Uiso 1 1 d . . . . .
H2B H 0.702(5) 0.206(2) 0.5202(19) 0.066(11) Uiso 1 1 d . . . . .
C1 C 0.5719(3) 0.43582(13) 0.39992(12) 0.0307(5) Uani 1 1 d . . . . .
C2 C 0.6117(3) 0.50414(14) 0.39180(13) 0.0351(6) Uani 1 1 d . . . . .
H2C H 0.6267 0.5305 0.4310 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6365(3) 0.54562(13) 0.32953(13) 0.0339(6) Uani 1 1 d . . . . .
H3 H 0.6118 0.5134 0.2919 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5125(3) 0.60823(13) 0.32820(13) 0.0329(6) Uani 1 1 d . . . . .
H4 H 0.4009 0.5867 0.3260 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5299(3) 0.65763(13) 0.26842(13) 0.0331(6) Uani 1 1 d . . . . .
H5 H 0.6432 0.6775 0.2686 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4099(3) 0.72037(13) 0.26923(14) 0.0347(6) Uani 1 1 d . . . . .
H6A H 0.4316 0.7489 0.3090 0.042 Uiso 1 1 calc R U . . .
H6B H 0.4342 0.7511 0.2311 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2279(4) 0.70231(13) 0.26787(12) 0.0347(6) Uani 1 1 d . . . . .
H7 H 0.2109 0.6578 0.2938 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1234(4) 0.76167(14) 0.29846(13) 0.0378(6) Uani 1 1 d . . . . .
H8A H 0.1346 0.8049 0.2710 0.045 Uiso 1 1 calc R U . . .
H8B H 0.0075 0.7467 0.2964 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1616(3) 0.78189(14) 0.36814(13) 0.0352(6) Uani 1 1 d . . . . .
C10 C 0.1667(3) 0.72376(14) 0.41839(13) 0.0353(6) Uani 1 1 d . . . . .
C11 C 0.2213(3) 0.74215(13) 0.48664(12) 0.0342(6) Uani 1 1 d . . . . .
C12 C 0.2898(4) 0.80530(14) 0.50160(13) 0.0368(6) Uani 1 1 d . . . . .
H12 H 0.3226 0.8141 0.5454 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3149(3) 0.86045(14) 0.45263(15) 0.0394(7) Uani 1 1 d . . . . .
C14 C 0.2342(4) 0.85124(14) 0.38632(13) 0.0383(6) Uani 1 1 d . . . . .
C15 C 0.2247(4) 0.68227(13) 0.59492(13) 0.0359(6) Uani 1 1 d . . . . .
C16 C 0.2249(4) 0.60924(14) 0.62382(13) 0.0369(6) Uani 1 1 d . . . . .
C17 C 0.2636(4) 0.55426(14) 0.58455(14) 0.0391(6) Uani 1 1 d . . . . .
H17 H 0.2875 0.5661 0.5404 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2735(4) 0.47947(14) 0.60091(14) 0.0421(7) Uani 1 1 d . . . . .
H18 H 0.2486 0.4654 0.6444 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3159(4) 0.42922(14) 0.55798(14) 0.0421(7) Uani 1 1 d . . . . .
H19 H 0.3195 0.3815 0.5735 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3586(4) 0.44110(13) 0.48736(13) 0.0347(6) Uani 1 1 d . . . . .
H20 H 0.3559 0.4935 0.4785 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5279(3) 0.41293(12) 0.46895(13) 0.0322(6) Uani 1 1 d . . . . .
H21 H 0.6107 0.4322 0.5003 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5570(4) 0.38134(14) 0.34700(14) 0.0430(7) Uani 1 1 d . . . . .
H22A H 0.6275 0.3406 0.3571 0.065 Uiso 1 1 calc R U . . .
H22B H 0.5905 0.4024 0.3052 0.065 Uiso 1 1 calc R U . . .
H22C H 0.4434 0.3653 0.3439 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8153(4) 0.57023(15) 0.32347(15) 0.0408(6) Uani 1 1 d . . . . .
H23A H 0.8420 0.6020 0.3600 0.061 Uiso 1 1 calc R U . . .
H23B H 0.8301 0.5957 0.2821 0.061 Uiso 1 1 calc R U . . .
H23C H 0.8876 0.5286 0.3245 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5809(4) 0.64337(16) 0.15424(14) 0.0454(7) Uani 1 1 d . . . . .
H24A H 0.5735 0.6091 0.1182 0.068 Uiso 1 1 calc R U . . .
H24B H 0.6956 0.6557 0.1618 0.068 Uiso 1 1 calc R U . . .
H24C H 0.5196 0.6865 0.1430 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1653(4) 0.68924(17) 0.19869(14) 0.0462(7) Uani 1 1 d . . . . .
H25A H 0.1769 0.7329 0.1728 0.069 Uiso 1 1 calc R U . . .
H25B H 0.0499 0.6755 0.2004 0.069 Uiso 1 1 calc R U . . .
H25C H 0.2288 0.6509 0.1783 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2226(5) 0.96744(15) 0.34300(17) 0.0555(8) Uani 1 1 d . . . . .
H26A H 0.2838 0.9990 0.3137 0.083 Uiso 1 1 calc R U . . .
H26B H 0.2344 0.9841 0.3882 0.083 Uiso 1 1 calc R U . . .
H26C H 0.1069 0.9679 0.3308 0.083 Uiso 1 1 calc R U . . .
C27 C 0.1959(4) 0.60536(15) 0.69604(14) 0.0462(7) Uani 1 1 d . . . . .
H27A H 0.2820 0.6316 0.7190 0.069 Uiso 1 1 calc R U . . .
H27B H 0.1971 0.5554 0.7101 0.069 Uiso 1 1 calc R U . . .
H27C H 0.0895 0.6265 0.7063 0.069 Uiso 1 1 calc R U . . .
C28 C 0.0917(4) 0.44570(17) 0.44204(19) 0.0533(8) Uani 1 1 d . . . . .
H28A H 0.0161 0.4206 0.4129 0.080 Uiso 1 1 calc R U . . .
H28B H 0.1123 0.4937 0.4250 0.080 Uiso 1 1 calc R U . . .
H28C H 0.0435 0.4491 0.4858 0.080 Uiso 1 1 calc R U . . .
C29 C 0.6534(3) 0.30077(13) 0.49570(13) 0.0322(6) Uani 1 1 d . . . . .
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'
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
C14 O1 C9 61.41(17) . . ?
C4 O2 H2 105(2) . . ?
C24 O3 C5 113.0(2) . . ?
C14 O5 C26 113.6(2) . . ?
C20 O8 C28 112.5(2) . . ?
C29 O9 C21 117.5(2) . . ?
C15 N1 C11 128.6(2) . . ?
C15 N1 H1 119(2) . . ?
C11 N1 H1 112(2) . . ?
C29 N2 H2A 121(2) . . ?
C29 N2 H2B 116(3) . . ?
H2A N2 H2B 123(3) . . ?
C2 C1 C22 126.0(2) . . ?
C2 C1 C21 116.5(2) . . ?
C22 C1 C21 117.4(2) . . ?
C1 C2 C3 129.4(2) . . ?
C1 C2 H2C 115.3 . . ?
C3 C2 H2C 115.3 . . ?
C2 C3 C23 110.5(2) . . ?
C2 C3 C4 108.5(2) . . ?
C23 C3 C4 113.2(2) . . ?
C2 C3 H3 108.2 . . ?
C23 C3 H3 108.2 . . ?
C4 C3 H3 108.2 . . ?
O2 C4 C5 109.29(19) . . ?
O2 C4 C3 112.1(2) . . ?
C5 C4 C3 114.1(2) . . ?
O2 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
C3 C4 H4 107.0 . . ?
O3 C5 C6 113.8(2) . . ?
O3 C5 C4 105.91(19) . . ?
C6 C5 C4 113.2(2) . . ?
O3 C5 H5 107.9 . . ?
C6 C5 H5 107.9 . . ?
C4 C5 H5 107.9 . . ?
C7 C6 C5 117.0(2) . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.3 . . ?
C25 C7 C6 112.4(2) . . ?
C25 C7 C8 107.9(2) . . ?
C6 C7 C8 112.0(2) . . ?
C25 C7 H7 108.1 . . ?
C6 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C9 C8 C7 116.8(2) . . ?
C9 C8 H8A 108.1 . . ?
C7 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
C7 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
O1 C9 C14 58.00(17) . . ?
O1 C9 C10 108.7(2) . . ?
C14 C9 C10 117.2(2) . . ?
O1 C9 C8 114.2(2) . . ?
C14 C9 C8 122.9(2) . . ?
C10 C9 C8 118.1(2) . . ?
O4 C10 C9 122.2(2) . . ?
O4 C10 C11 119.2(2) . . ?
C9 C10 C11 118.5(2) . . ?
C12 C11 N1 126.6(2) . . ?
C12 C11 C10 122.4(2) . . ?
N1 C11 C10 110.9(2) . . ?
C11 C12 C13 121.9(2) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
O6 C13 C12 121.3(3) . . ?
O6 C13 C14 120.5(3) . . ?
C12 C13 C14 118.2(2) . . ?
O5 C14 O1 117.6(2) . . ?
O5 C14 C9 118.5(2) . . ?
O1 C14 C9 60.59(17) . . ?
O5 C14 C13 116.6(2) . . ?
O1 C14 C13 110.6(2) . . ?
C9 C14 C13 120.0(2) . . ?
O7 C15 N1 122.0(2) . . ?
O7 C15 C16 122.5(2) . . ?
N1 C15 C16 115.5(2) . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C27 126.1(2) . . ?
C15 C16 C27 115.8(2) . . ?
C16 C17 C18 128.3(3) . . ?
C16 C17 H17 115.8 . . ?
C18 C17 H17 115.8 . . ?
C19 C18 C17 123.3(3) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C18 C19 C20 126.0(2) . . ?
C18 C19 H19 117.0 . . ?
C20 C19 H19 117.0 . . ?
O8 C20 C19 110.7(2) . . ?
O8 C20 C21 107.7(2) . . ?
C19 C20 C21 113.3(2) . . ?
O8 C20 H20 108.3 . . ?
C19 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
O9 C21 C1 113.5(2) . . ?
O9 C21 C20 104.8(2) . . ?
C1 C21 C20 110.2(2) . . ?
O9 C21 H21 109.4 . . ?
C1 C21 H21 109.4 . . ?
C20 C21 H21 109.4 . . ?
C1 C22 H22A 109.5 . . ?
C1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 H25A 109.5 . . ?
C7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C29 N2 127.2(3) . . ?
O10 C29 O9 122.8(2) . . ?
N2 C29 O9 110.1(2) . . ?
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
O1 C14 1.427(4) . ?
O1 C9 1.466(3) . ?
O2 C4 1.431(3) . ?
O2 H2 0.96(4) . ?
O3 C24 1.425(3) . ?
O3 C5 1.436(3) . ?
O4 C10 1.222(3) . ?
O5 C14 1.363(3) . ?
O5 C26 1.450(3) . ?
O6 C13 1.228(3) . ?
O7 C15 1.228(3) . ?
O8 C20 1.428(3) . ?
O8 C28 1.429(3) . ?
O9 C29 1.362(3) . ?
O9 C21 1.451(3) . ?
O10 C29 1.220(3) . ?
N1 C15 1.377(4) . ?
N1 C11 1.379(3) . ?
N1 H1 0.90(4) . ?
N2 C29 1.333(4) . ?
N2 H2A 0.93(4) . ?
N2 H2B 0.89(4) . ?
C1 C2 1.333(4) . ?
C1 C22 1.493(4) . ?
C1 C21 1.519(4) . ?
C2 C3 1.506(4) . ?
C2 H2C 0.9500 . ?
C3 C23 1.540(4) . ?
C3 C4 1.553(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.540(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.533(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.529(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C25 1.524(4) . ?
C7 C8 1.538(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.507(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.478(4) . ?
C9 C10 1.499(4) . ?
C10 C11 1.505(4) . ?
C11 C12 1.346(4) . ?
C12 C13 1.454(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.518(4) . ?
C15 C16 1.492(4) . ?
C16 C17 1.345(4) . ?
C16 C27 1.497(4) . ?
C17 C18 1.444(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.334(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.502(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.531(4) . ?
C20 H20 1.0000 . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O2 H2 O7 0.96(4) 1.95(4) 2.844(3) 154(3) 4_566
N1 H1 O4 0.90(4) 2.11(3) 2.606(3) 114(3) .
N1 H1 O6 0.90(4) 2.51(4) 3.073(3) 122(3) 4_466
N2 H2A O10 0.93(4) 2.05(4) 2.977(3) 173(3) 4_456
N2 H2B O8 0.89(4) 2.25(4) 2.974(3) 138(3) 4_556
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
C22 C1 C2 C3 6.2(5) . . . . ?
C21 C1 C2 C3 -169.9(3) . . . . ?
C1 C2 C3 C23 -115.2(3) . . . . ?
C1 C2 C3 C4 120.1(3) . . . . ?
C2 C3 C4 O2 52.2(3) . . . . ?
C23 C3 C4 O2 -70.8(3) . . . . ?
C2 C3 C4 C5 177.1(2) . . . . ?
C23 C3 C4 C5 54.0(3) . . . . ?
C24 O3 C5 C6 75.3(3) . . . . ?
C24 O3 C5 C4 -159.8(2) . . . . ?
O2 C4 C5 O3 -177.1(2) . . . . ?
C3 C4 C5 O3 56.5(3) . . . . ?
O2 C4 C5 C6 -51.8(3) . . . . ?
C3 C4 C5 C6 -178.2(2) . . . . ?
O3 C5 C6 C7 59.2(3) . . . . ?
C4 C5 C6 C7 -61.7(3) . . . . ?
C5 C6 C7 C25 -83.7(3) . . . . ?
C5 C6 C7 C8 154.7(2) . . . . ?
C25 C7 C8 C9 178.3(2) . . . . ?
C6 C7 C8 C9 -57.5(3) . . . . ?
C14 O1 C9 C10 110.9(3) . . . . ?
C14 O1 C9 C8 -114.9(3) . . . . ?
C7 C8 C9 O1 177.5(2) . . . . ?
C7 C8 C9 C14 111.2(3) . . . . ?
C7 C8 C9 C10 -52.8(3) . . . . ?
O1 C9 C10 O4 122.2(3) . . . . ?
C14 C9 C10 O4 -174.9(3) . . . . ?
C8 C9 C10 O4 -10.0(4) . . . . ?
O1 C9 C10 C11 -53.9(3) . . . . ?
C14 C9 C10 C11 9.0(4) . . . . ?
C8 C9 C10 C11 173.9(2) . . . . ?
C15 N1 C11 C12 5.6(5) . . . . ?
C15 N1 C11 C10 -177.0(3) . . . . ?
O4 C10 C11 C12 172.9(3) . . . . ?
C9 C10 C11 C12 -10.9(4) . . . . ?
O4 C10 C11 N1 -4.7(4) . . . . ?
C9 C10 C11 N1 171.5(2) . . . . ?
N1 C11 C12 C13 177.6(3) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 O6 -169.2(3) . . . . ?
C11 C12 C13 C14 11.1(4) . . . . ?
C26 O5 C14 O1 59.0(3) . . . . ?
C26 O5 C14 C9 128.7(3) . . . . ?
C26 O5 C14 C13 -76.0(3) . . . . ?
C9 O1 C14 O5 108.8(3) . . . . ?
C9 O1 C14 C13 -113.7(2) . . . . ?
O1 C9 C14 O5 -107.5(3) . . . . ?
C10 C9 C14 O5 156.5(2) . . . . ?
C8 C9 C14 O5 -7.6(4) . . . . ?
C10 C9 C14 O1 -96.0(3) . . . . ?
C8 C9 C14 O1 99.9(3) . . . . ?
O1 C9 C14 C13 98.1(3) . . . . ?
C10 C9 C14 C13 2.1(4) . . . . ?
C8 C9 C14 C13 -162.0(3) . . . . ?
O6 C13 C14 O5 13.2(4) . . . . ?
C12 C13 C14 O5 -167.1(2) . . . . ?
O6 C13 C14 O1 -124.8(3) . . . . ?
C12 C13 C14 O1 54.9(3) . . . . ?
O6 C13 C14 C9 168.1(3) . . . . ?
C12 C13 C14 C9 -12.2(4) . . . . ?
C11 N1 C15 O7 15.1(5) . . . . ?
C11 N1 C15 C16 -165.9(3) . . . . ?
O7 C15 C16 C17 -155.2(3) . . . . ?
N1 C15 C16 C17 25.9(4) . . . . ?
O7 C15 C16 C27 19.5(4) . . . . ?
N1 C15 C16 C27 -159.4(3) . . . . ?
C15 C16 C17 C18 179.5(3) . . . . ?
C27 C16 C17 C18 5.3(6) . . . . ?
C16 C17 C18 C19 -178.9(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C28 O8 C20 C19 75.8(3) . . . . ?
C28 O8 C20 C21 -159.8(2) . . . . ?
C18 C19 C20 O8 -115.5(3) . . . . ?
C18 C19 C20 C21 123.4(3) . . . . ?
C29 O9 C21 C1 91.6(3) . . . . ?
C29 O9 C21 C20 -148.1(2) . . . . ?
C2 C1 C21 O9 -168.9(2) . . . . ?
C22 C1 C21 O9 14.6(3) . . . . ?
C2 C1 C21 C20 73.9(3) . . . . ?
C22 C1 C21 C20 -102.6(3) . . . . ?
O8 C20 C21 O9 -57.4(2) . . . . ?
C19 C20 C21 O9 65.4(3) . . . . ?
O8 C20 C21 C1 65.1(2) . . . . ?
C19 C20 C21 C1 -172.1(2) . . . . ?
C21 O9 C29 O10 -4.9(4) . . . . ?
C21 O9 C29 N2 175.6(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 154721751
