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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/4/51/74/4517443.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_4517443
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 syn
_chemical_formula_moiety         'C29 H40 N2 O10'
_chemical_formula_sum            'C29 H40 N2 O10'
_chemical_formula_weight         576.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.866(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1463(3)
_cell_length_b                   7.84730(10)
_cell_length_c                   30.1019(5)
_cell_measurement_reflns_used    75220
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.8030
_cell_measurement_theta_min      2.7790
_cell_volume                     3702.91(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0522
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            131784
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         1.512
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76017
_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            Coloress
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
; 
 Flack x determined using 5342 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   1.25(6)
_refine_ls_extinction_coef       0.0030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         12841
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0372
_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)+(0.0708P)²+0.5586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                12431
_reflns_number_total             12841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00024_si_003.cif
_cod_data_source_block           007b-19042
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517443
_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   0.881
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.00604(12) 0.4525(2) 0.72189(6) 0.0355(4) Uani 1 1 d . . . . .
O2 O 1.09058(11) 0.2328(2) 0.61032(5) 0.0329(4) Uani 1 1 d . . . . .
H2 H 1.1073 0.3022 0.5931 0.049 Uiso 1 1 calc R U . . .
O3 O 1.29153(12) 0.2450(3) 0.69632(6) 0.0417(4) Uani 1 1 d . . . . .
O4 O 1.07654(11) -0.1894(3) 0.58298(6) 0.0366(4) Uani 1 1 d . . . . .
O5 O 1.2857(8) -0.0390(17) 0.5070(5) 0.043(2) Uani 0.50(2) 1 d D . P A 1
O5B O 1.2791(8) -0.088(2) 0.4967(5) 0.050(2) Uani 0.50(2) 1 d D . P A 2
O6 O 1.1508(4) 0.0662(17) 0.4360(3) 0.054(2) Uani 0.50(2) 1 d D . P A 1
O6B O 1.1425(5) -0.021(2) 0.4235(3) 0.059(3) Uani 0.50(2) 1 d D . P A 2
O7 O 0.85624(11) -0.0415(3) 0.44993(5) 0.0373(4) Uani 1 1 d . . . . .
O8 O 0.90072(12) -0.0628(2) 0.68757(5) 0.0339(4) Uani 1 1 d . . . . .
O9 O 0.85069(12) 0.2138(2) 0.72809(6) 0.0338(4) Uani 1 1 d . . . . .
O10 O 0.80168(14) 0.4859(3) 0.72066(7) 0.0445(5) Uani 1 1 d . . . . .
N1 N 0.79310(16) 0.3207(3) 0.78147(8) 0.0432(6) Uani 1 1 d . . . . .
H1A H 0.7679 0.3995 0.7944 0.052 Uiso 1 1 calc R U . . .
H1B H 0.8046 0.2204 0.7946 0.052 Uiso 1 1 calc R U . . .
N2 N 0.94757(13) -0.0948(3) 0.51869(7) 0.0330(5) Uani 1 1 d . . . . .
H2A H 0.9484 -0.1291 0.5466 0.040 Uiso 1 1 calc R U . . .
C1 C 0.98826(16) 0.2729(3) 0.71256(8) 0.0303(5) Uani 1 1 d . . . . .
C2 C 1.03122(16) 0.3739(3) 0.68339(8) 0.0291(5) Uani 1 1 d . . . . .
H2B H 0.9941 0.4042 0.6528 0.035 Uiso 1 1 calc R U . . .
C3 C 1.12535(16) 0.3744(3) 0.68545(8) 0.0328(5) Uani 1 1 d . . . . .
H3 H 1.1563 0.3485 0.7177 0.039 Uiso 1 1 calc R U . . .
C4 C 1.14823(15) 0.2353(3) 0.65466(8) 0.0297(5) Uani 1 1 d . . . . .
H4A H 1.1430 0.1230 0.6695 0.036 Uiso 1 1 calc R U . . .
C5 C 1.24065(16) 0.2521(3) 0.65059(8) 0.0339(5) Uani 1 1 d . . . . .
H5 H 1.2474 0.3685 0.6384 0.041 Uiso 1 1 calc R U . . .
C6 C 1.26681(17) 0.1230(4) 0.61827(9) 0.0359(6) Uani 1 1 d . . . . .
H6A H 1.2313 0.1435 0.5870 0.043 Uiso 1 1 calc R U . . .
H6B H 1.3267 0.1464 0.6176 0.043 Uiso 1 1 calc R U . . .
C7 C 1.25965(16) -0.0660(4) 0.62950(9) 0.0364(5) Uani 1 1 d . . . . .
H7 H 1.2064 -0.0828 0.6404 0.044 Uiso 1 1 calc R U . . .
C8 C 1.25369(16) -0.1775(4) 0.58600(10) 0.0385(6) Uani 1 1 d . . . . .
H8A H 1.3094 -0.1733 0.5777 0.046 Uiso 1 1 calc R U . . .
H8B H 1.2437 -0.2972 0.5937 0.046 Uiso 1 1 calc R U . . .
C9 C 1.18542(16) -0.1268(3) 0.54492(9) 0.0354(5) Uani 1 1 d D U . . .
C10 C 1.09683(16) -0.1379(3) 0.54839(8) 0.0315(5) Uani 1 1 d . U . . .
C11 C 1.02588(15) -0.0851(3) 0.50801(8) 0.0305(5) Uani 1 1 d . U . . .
C12 C 1.04312(17) -0.0363(4) 0.46841(9) 0.0363(5) Uani 1 1 d D U . . .
H12B H 0.9984 0.0068 0.4446 0.044 Uiso 0.50(2) 1 calc R U P A 2
H12A H 0.9988 -0.0216 0.4415 0.044 Uiso 0.50(2) 1 calc R U P A 1
C13 C 1.1328(7) -0.007(2) 0.4680(4) 0.039(3) Uani 0.50(2) 1 d D U P A 1
C13B C 1.1297(7) -0.048(2) 0.4613(4) 0.039(3) Uani 0.50(2) 1 d D U P A 2
C14 C 1.2037(9) -0.053(2) 0.5077(4) 0.029(2) Uani 0.50(2) 1 d D U P A 1
C14B C 1.1993(9) -0.095(2) 0.5023(4) 0.029(2) Uani 0.50(2) 1 d D U P A 2
C15 C 0.86854(15) -0.0580(3) 0.49137(8) 0.0312(5) Uani 1 1 d . . . . .
C16 C 0.79876(15) -0.0372(3) 0.51575(8) 0.0323(5) Uani 1 1 d . . . . .
C17 C 0.81877(16) 0.0148(4) 0.55932(9) 0.0340(5) Uani 1 1 d . . . . .
H17 H 0.8775 0.0363 0.5724 0.041 Uiso 1 1 calc R U . . .
C18 C 0.76103(17) 0.0421(4) 0.58887(9) 0.0378(6) Uani 1 1 d . . . . .
H18 H 0.7014 0.0359 0.5757 0.045 Uiso 1 1 calc R U . . .
C19 C 0.78727(16) 0.0758(4) 0.63379(9) 0.0356(6) Uani 1 1 d . . . . .
H19 H 0.7444 0.0944 0.6500 0.043 Uiso 1 1 calc R U . . .
C20 C 0.87802(16) 0.0867(3) 0.66048(8) 0.0295(5) Uani 1 1 d . . . . .
H20 H 0.9155 0.0950 0.6385 0.035 Uiso 1 1 calc R U . . .
C21 C 0.89453(16) 0.2412(3) 0.69214(8) 0.0292(5) Uani 1 1 d . . . . .
H21 H 0.8697 0.3441 0.6743 0.035 Uiso 1 1 calc R U . . .
C22 C 1.03469(19) 0.1537(4) 0.74887(9) 0.0401(6) Uani 1 1 d . . . . .
H22A H 1.0923 0.1974 0.7618 0.060 Uiso 1 1 calc R U . . .
H22B H 1.0384 0.0410 0.7355 0.060 Uiso 1 1 calc R U . . .
H22C H 1.0038 0.1447 0.7731 0.060 Uiso 1 1 calc R U . . .
C23 C 1.14978(18) 0.5550(4) 0.67440(10) 0.0389(6) Uani 1 1 d . . . . .
H23A H 1.1318 0.5741 0.6413 0.058 Uiso 1 1 calc R U . . .
H23B H 1.2117 0.5691 0.6846 0.058 Uiso 1 1 calc R U . . .
H23C H 1.1215 0.6377 0.6902 0.058 Uiso 1 1 calc R U . . .
C24 C 1.37407(19) 0.3148(5) 0.70175(12) 0.0538(8) Uani 1 1 d . . . . .
H24A H 1.4081 0.2405 0.6869 0.081 Uiso 1 1 calc R U . . .
H24B H 1.4016 0.3240 0.7344 0.081 Uiso 1 1 calc R U . . .
H24C H 1.3697 0.4281 0.6877 0.081 Uiso 1 1 calc R U . . .
C25 C 1.33550(18) -0.1278(4) 0.66689(11) 0.0487(7) Uani 1 1 d . . . . .
H25A H 1.3886 -0.1045 0.6577 0.073 Uiso 1 1 calc R U . . .
H25B H 1.3303 -0.2506 0.6714 0.073 Uiso 1 1 calc R U . . .
H25C H 1.3362 -0.0678 0.6955 0.073 Uiso 1 1 calc R U . . .
C26 C 1.3113(3) -0.0279(9) 0.46322(17) 0.0989(18) Uani 1 1 d . . . . .
H26A H 1.3735 -0.0180 0.4692 0.148 Uiso 0.50(2) 1 calc R U P A 1
H26B H 1.2926 -0.1308 0.4451 0.148 Uiso 0.50(2) 1 calc R U P A 1
H26C H 1.2847 0.0723 0.4462 0.148 Uiso 0.50(2) 1 calc R U P A 1
H26D H 1.3732 -0.0448 0.4710 0.148 Uiso 0.50(2) 1 calc R U P A 2
H26E H 1.2858 -0.0886 0.4348 0.148 Uiso 0.50(2) 1 calc R U P A 2
H26F H 1.2985 0.0940 0.4591 0.148 Uiso 0.50(2) 1 calc R U P A 2
C27 C 0.71062(17) -0.0695(5) 0.48733(10) 0.0462(7) Uani 1 1 d . . . . .
H27A H 0.6942 0.0223 0.4649 0.069 Uiso 1 1 calc R U . . .
H27B H 0.6705 -0.0732 0.5071 0.069 Uiso 1 1 calc R U . . .
H27C H 0.7094 -0.1786 0.4714 0.069 Uiso 1 1 calc R U . . .
C28 C 0.9150(2) -0.2090(4) 0.66183(10) 0.0449(7) Uani 1 1 d . . . . .
H28A H 0.8625 -0.2363 0.6388 0.067 Uiso 1 1 calc R U . . .
H28B H 0.9313 -0.3062 0.6825 0.067 Uiso 1 1 calc R U . . .
H28C H 0.9608 -0.1844 0.6465 0.067 Uiso 1 1 calc R U . . .
C29 C 0.81377(17) 0.3532(3) 0.74236(9) 0.0347(5) Uani 1 1 d . . . . .
O11 O 1.60858(13) -0.0376(2) 0.79417(6) 0.0410(4) Uani 1 1 d . . . . .
O12 O 1.46696(11) -0.2229(3) 0.88610(6) 0.0359(4) Uani 1 1 d . . . . .
H12 H 1.4404 -0.1579 0.9000 0.054 Uiso 1 1 calc R U . . .
O13 O 1.29772(12) -0.1993(3) 0.78225(6) 0.0415(4) Uani 1 1 d . . . . .
O13B O 1.2059(6) -0.5798(12) 0.9622(4) 0.035(2) Uani 0.375(19) 1 d D . P B 2
O14 O 1.2118(4) -0.5109(16) 0.9518(3) 0.063(2) Uani 0.625(19) 1 d D . P B 1
O14B O 1.3058(8) -0.5053(11) 1.0472(4) 0.039(2) Uani 0.375(19) 1 d D U P B 2
O15 O 1.3108(5) -0.439(2) 1.0400(3) 0.092(4) Uani 0.625(19) 1 d D U P B 1
O16 O 1.46521(11) -0.6504(3) 0.91510(6) 0.0362(4) Uani 1 1 d . . . . .
O17 O 1.62175(11) -0.4988(2) 1.06667(5) 0.0347(4) Uani 1 1 d . . . . .
O18 O 1.69811(12) -0.5526(2) 0.84543(6) 0.0359(4) Uani 1 1 d . . . . .
O19 O 1.76314(12) -0.2855(2) 0.81194(6) 0.0370(4) Uani 1 1 d . . . . .
O20 O 1.81333(14) -0.0136(3) 0.82130(7) 0.0445(5) Uani 1 1 d . . . . .
N3 N 1.82927(17) -0.1809(3) 0.76170(8) 0.0446(6) Uani 1 1 d . . . . .
H3A H 1.8579 -0.1044 0.7501 0.053 Uiso 1 1 calc R U . . .
H3B H 1.8181 -0.2810 0.7485 0.053 Uiso 1 1 calc R U . . .
N4 N 1.56242(13) -0.5557(3) 0.99179(6) 0.0342(5) Uani 1 1 d . . . . .
H4 H 1.5761 -0.5898 0.9666 0.041 Uiso 1 1 calc R U . . .
C30 C 1.61662(18) -0.2160(3) 0.80872(8) 0.0354(6) Uani 1 1 d . . . . .
C31 C 1.56260(17) -0.0964(3) 0.82722(8) 0.0339(5) Uani 1 1 d . . . . .
H31 H 1.5878 -0.0586 0.8594 0.041 Uiso 1 1 calc R U . . .
C32 C 1.46655(18) -0.0855(4) 0.81278(8) 0.0366(6) Uani 1 1 d . . . . .
H32 H 1.4485 -0.1105 0.7793 0.044 Uiso 1 1 calc R U . . .
C33 C 1.42696(16) -0.2204(3) 0.83808(8) 0.0330(5) Uani 1 1 d . . . . .
H33 H 1.4371 -0.3340 0.8253 0.040 Uiso 1 1 calc R U . . .
C34 C 1.33021(16) -0.1992(4) 0.83100(8) 0.0344(5) Uani 1 1 d . . . . .
H34 H 1.3195 -0.0838 0.8426 0.041 Uiso 1 1 calc R U . . .
C35 C 1.28930(16) -0.3307(3) 0.85640(9) 0.0346(6) Uani 1 1 d . . . . .
H35A H 1.2269 -0.3106 0.8486 0.042 Uiso 1 1 calc R U . . .
H35B H 1.3104 -0.3100 0.8896 0.042 Uiso 1 1 calc R U . . .
C36 C 1.30482(16) -0.5185(3) 0.84705(8) 0.0350(5) Uani 1 1 d . . . . .
H36 H 1.3663 -0.5330 0.8470 0.042 Uiso 1 1 calc R U . . .
C37 C 1.28476(17) -0.6351(4) 0.88416(9) 0.0376(6) Uani 1 1 d . . . . .
H37A H 1.2228 -0.6291 0.8824 0.045 Uiso 1 1 calc R U . . .
H37B H 1.2982 -0.7541 0.8775 0.045 Uiso 1 1 calc R U . . .
C38 C 1.33266(16) -0.5917(3) 0.93217(9) 0.0347(5) Uani 1 1 d D . . . .
C39 C 1.42574(16) -0.6018(3) 0.94307(8) 0.0302(5) Uani 1 1 d . . . . .
C40 C 1.47627(15) -0.5503(3) 0.98974(7) 0.0292(5) Uani 1 1 d . . . . .
C41 C 1.43728(16) -0.5051(3) 1.02262(8) 0.0339(5) Uani 1 1 d D . . . .
H41A H 1.4702 -0.4625 1.0509 0.041 Uiso 0.375(19) 1 calc R U P B 2
H41 H 1.4692 -0.4844 1.0530 0.041 Uiso 0.625(19) 1 calc R U P B 1
C42 C 1.3464(7) -0.489(2) 1.0107(4) 0.054(5) Uani 0.625(19) 1 d D U P B 1
C42B C 1.3422(8) -0.521(3) 1.0152(5) 0.029(3) Uani 0.375(19) 1 d D U P B 2
C43 C 1.2959(7) -0.5269(19) 0.9638(4) 0.039(3) Uani 0.625(19) 1 d D . P B 1
C43B C 1.2925(10) -0.569(3) 0.9678(5) 0.026(3) Uani 0.375(19) 1 d D . P B 2
C44 C 1.63008(15) -0.5153(3) 1.02762(8) 0.0297(5) Uani 1 1 d . . . . .
C45 C 1.71382(16) -0.4929(3) 1.01579(8) 0.0335(5) Uani 1 1 d . . . . .
C46 C 1.71530(16) -0.4508(3) 0.97272(9) 0.0338(5) Uani 1 1 d . . . . .
H46 H 1.6613 -0.4361 0.9519 0.041 Uiso 1 1 calc R U . . .
C47 C 1.78944(17) -0.4250(4) 0.95412(9) 0.0370(6) Uani 1 1 d . . . . .
H47 H 1.8442 -0.4242 0.9747 0.044 Uiso 1 1 calc R U . . .
C48 C 1.78472(17) -0.4023(4) 0.90942(9) 0.0368(6) Uani 1 1 d . . . . .
H48 H 1.8370 -0.3857 0.9008 0.044 Uiso 1 1 calc R U . . .
C49 C 1.70498(16) -0.4007(3) 0.87174(8) 0.0311(5) Uani 1 1 d . . . . .
H49 H 1.6547 -0.3929 0.8856 0.037 Uiso 1 1 calc R U . . .
C50 C 1.70274(17) -0.2498(3) 0.83948(8) 0.0326(5) Uani 1 1 d . . . . .
H50 H 1.7219 -0.1455 0.8582 0.039 Uiso 1 1 calc R U . . .
C51 C 1.5806(2) -0.3419(4) 0.77154(10) 0.0470(7) Uani 1 1 d . . . . .
H51A H 1.5263 -0.2990 0.7530 0.071 Uiso 1 1 calc R U . . .
H51B H 1.5712 -0.4512 0.7853 0.071 Uiso 1 1 calc R U . . .
H51C H 1.6209 -0.3576 0.7521 0.071 Uiso 1 1 calc R U . . .
C52 C 1.4405(2) 0.0979(4) 0.82029(10) 0.0438(6) Uani 1 1 d . . . . .
H52A H 1.3803 0.1146 0.8050 0.066 Uiso 1 1 calc R U . . .
H52B H 1.4757 0.1771 0.8076 0.066 Uiso 1 1 calc R U . . .
H52C H 1.4489 0.1192 0.8531 0.066 Uiso 1 1 calc R U . . .
C53 C 1.2162(2) -0.1234(4) 0.76818(10) 0.0487(7) Uani 1 1 d . . . . .
H53A H 1.2005 -0.1138 0.7347 0.073 Uiso 1 1 calc R U . . .
H53B H 1.2175 -0.0096 0.7818 0.073 Uiso 1 1 calc R U . . .
H53C H 1.1741 -0.1941 0.7783 0.073 Uiso 1 1 calc R U . . .
C54 C 1.25010(19) -0.5751(4) 0.80008(9) 0.0445(7) Uani 1 1 d . . . . .
H54A H 1.2579 -0.6975 0.7961 0.067 Uiso 1 1 calc R U . . .
H54B H 1.2678 -0.5121 0.7758 0.067 Uiso 1 1 calc R U . . .
H54C H 1.1899 -0.5516 0.7985 0.067 Uiso 1 1 calc R U . . .
C55 C 1.1608(4) -0.4883(16) 0.9844(4) 0.075(3) Uani 0.625(19) 1 d D . P B 1
H55A H 1.1005 -0.4799 0.9683 0.112 Uiso 0.625(19) 1 calc R U P B 1
H55B H 1.1783 -0.3837 1.0020 0.112 Uiso 0.625(19) 1 calc R U P B 1
H55C H 1.1688 -0.5860 1.0053 0.112 Uiso 0.625(19) 1 calc R U P B 1
C55B C 1.1561(8) -0.4262(18) 0.9611(8) 0.071(5) Uani 0.375(19) 1 d D . P B 2
H55D H 1.1432 -0.3781 0.9301 0.107 Uiso 0.375(19) 1 calc R U P B 2
H55E H 1.1885 -0.3431 0.9827 0.107 Uiso 0.375(19) 1 calc R U P B 2
H55F H 1.1027 -0.4532 0.9696 0.107 Uiso 0.375(19) 1 calc R U P B 2
C56 C 1.79079(18) -0.5120(5) 1.05491(10) 0.0505(8) Uani 1 1 d . . . . .
H56A H 1.7933 -0.4167 1.0762 0.076 Uiso 1 1 calc R U . . .
H56B H 1.8424 -0.5124 1.0432 0.076 Uiso 1 1 calc R U . . .
H56C H 1.7870 -0.6195 1.0709 0.076 Uiso 1 1 calc R U . . .
C57 C 1.6768(2) -0.6995(4) 0.86841(10) 0.0442(7) Uani 1 1 d . . . . .
H57A H 1.6759 -0.8002 0.8491 0.066 Uiso 1 1 calc R U . . .
H57B H 1.6204 -0.6838 0.8746 0.066 Uiso 1 1 calc R U . . .
H57C H 1.7194 -0.7153 0.8974 0.066 Uiso 1 1 calc R U . . .
C58 C 1.80295(18) -0.1451(3) 0.79924(9) 0.0364(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
C1 O1 C2 60.95(15) . . ?
C4 O2 H2 109.5 . . ?
C24 O3 C5 114.0(2) . . ?
C14 O5 C26 120.7(11) . . ?
C26 O5B C14B 132.3(14) . . ?
C20 O8 C28 113.71(18) . . ?
C29 O9 C21 116.52(19) . . ?
C29 N1 H1A 120.0 . . ?
C29 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C15 N2 C11 128.4(2) . . ?
C15 N2 H2A 115.8 . . ?
C11 N2 H2A 115.8 . . ?
O1 C1 C2 59.60(15) . . ?
O1 C1 C22 115.1(2) . . ?
C2 C1 C22 123.1(2) . . ?
O1 C1 C21 111.8(2) . . ?
C2 C1 C21 114.5(2) . . ?
C22 C1 C21 118.1(2) . . ?
O1 C2 C1 59.45(15) . . ?
O1 C2 C3 115.99(19) . . ?
C1 C2 C3 126.2(2) . . ?
O1 C2 H2B 114.4 . . ?
C1 C2 H2B 114.4 . . ?
C3 C2 H2B 114.4 . . ?
C2 C3 C23 107.7(2) . . ?
C2 C3 C4 111.1(2) . . ?
C23 C3 C4 114.6(2) . . ?
C2 C3 H3 107.7 . . ?
C23 C3 H3 107.7 . . ?
C4 C3 H3 107.7 . . ?
O2 C4 C5 110.76(18) . . ?
O2 C4 C3 112.1(2) . . ?
C5 C4 C3 111.6(2) . . ?
O2 C4 H4A 107.4 . . ?
C5 C4 H4A 107.4 . . ?
C3 C4 H4A 107.4 . . ?
O3 C5 C4 105.46(19) . . ?
O3 C5 C6 113.9(2) . . ?
C4 C5 C6 114.6(2) . . ?
O3 C5 H5 107.5 . . ?
C4 C5 H5 107.5 . . ?
C6 C5 H5 107.5 . . ?
C7 C6 C5 116.9(2) . . ?
C7 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C25 C7 C6 112.3(2) . . ?
C25 C7 C8 108.5(2) . . ?
C6 C7 C8 110.5(2) . . ?
C25 C7 H7 108.5 . . ?
C6 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
C9 C8 C7 115.4(2) . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C14 C9 C10 119.7(6) . . ?
C14B C9 C10 117.3(6) . . ?
C14 C9 C8 122.2(6) . . ?
C14B C9 C8 124.4(6) . . ?
C10 C9 C8 117.6(2) . . ?
O4 C10 C9 122.9(2) . . ?
O4 C10 C11 117.7(2) . . ?
C9 C10 C11 119.4(2) . . ?
C12 C11 N2 128.3(2) . . ?
C12 C11 C10 120.8(2) . . ?
N2 C11 C10 110.9(2) . . ?
C11 C12 C13B 121.2(5) . . ?
C11 C12 C13 117.8(5) . . ?
C11 C12 H12B 119.4 . . ?
C13B C12 H12B 119.4 . . ?
C11 C12 H12A 121.1 . . ?
C13 C12 H12A 121.1 . . ?
O6 C13 C12 120.4(9) . . ?
O6 C13 C14 118.0(10) . . ?
C12 C13 C14 121.5(9) . . ?
O6B C13B C12 120.3(9) . . ?
O6B C13B C14B 123.2(10) . . ?
C12 C13B C14B 116.6(9) . . ?
O5 C14 C9 117.6(12) . . ?
O5 C14 C13 122.7(11) . . ?
C9 C14 C13 119.5(11) . . ?
O5B C14B C9 120.1(11) . . ?
O5B C14B C13B 116.0(11) . . ?
C9 C14B C13B 123.6(10) . . ?
O7 C15 N2 122.3(2) . . ?
O7 C15 C16 122.2(2) . . ?
N2 C15 C16 115.5(2) . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 C27 125.9(2) . . ?
C15 C16 C27 115.3(2) . . ?
C16 C17 C18 127.4(2) . . ?
C16 C17 H17 116.3 . . ?
C18 C17 H17 116.3 . . ?
C19 C18 C17 123.6(2) . . ?
C19 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C18 C19 C20 125.8(2) . . ?
C18 C19 H19 117.1 . . ?
C20 C19 H19 117.1 . . ?
O8 C20 C19 110.2(2) . . ?
O8 C20 C21 108.30(18) . . ?
C19 C20 C21 112.5(2) . . ?
O8 C20 H20 108.6 . . ?
C19 C20 H20 108.6 . . ?
C21 C20 H20 108.6 . . ?
O9 C21 C1 110.05(19) . . ?
O9 C21 C20 107.84(19) . . ?
C1 C21 C20 113.2(2) . . ?
O9 C21 H21 108.6 . . ?
C1 C21 H21 108.6 . . ?
C20 C21 H21 108.6 . . ?
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 . . ?
O5B C26 H26D 109.5 . . ?
O5B C26 H26E 109.5 . . ?
H26D C26 H26E 109.5 . . ?
O5B C26 H26F 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 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 N1 126.8(2) . . ?
O10 C29 O9 122.8(2) . . ?
N1 C29 O9 110.4(2) . . ?
C31 O11 C30 60.93(16) . . ?
C33 O12 H12 109.5 . . ?
C53 O13 C34 113.1(2) . . ?
C43B O13B C55B 119.7(13) . . ?
C43 O14 C55 122.8(8) . . ?
C49 O18 C57 113.76(18) . . ?
C58 O19 C50 115.30(19) . . ?
C58 N3 H3A 120.0 . . ?
C58 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C44 N4 C40 129.2(2) . . ?
C44 N4 H4 115.4 . . ?
C40 N4 H4 115.4 . . ?
O11 C30 C31 59.15(16) . . ?
O11 C30 C50 110.9(2) . . ?
C31 C30 C50 115.1(2) . . ?
O11 C30 C51 114.6(2) . . ?
C31 C30 C51 122.7(3) . . ?
C50 C30 C51 118.7(2) . . ?
O11 C31 C30 59.92(15) . . ?
O11 C31 C32 116.3(2) . . ?
C30 C31 C32 125.9(2) . . ?
O11 C31 H31 114.4 . . ?
C30 C31 H31 114.4 . . ?
C32 C31 H31 114.4 . . ?
C31 C32 C52 108.1(2) . . ?
C31 C32 C33 109.9(2) . . ?
C52 C32 C33 114.5(2) . . ?
C31 C32 H32 108.1 . . ?
C52 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
O12 C33 C32 111.7(2) . . ?
O12 C33 C34 109.81(19) . . ?
C32 C33 C34 112.9(2) . . ?
O12 C33 H33 107.4 . . ?
C32 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
O13 C34 C35 114.6(2) . . ?
O13 C34 C33 104.6(2) . . ?
C35 C34 C33 114.0(2) . . ?
O13 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C33 C34 H34 107.8 . . ?
C34 C35 C36 116.7(2) . . ?
C34 C35 H35A 108.1 . . ?
C36 C35 H35A 108.1 . . ?
C34 C35 H35B 108.1 . . ?
C36 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 C37 111.5(2) . . ?
C35 C36 C54 111.2(2) . . ?
C37 C36 C54 108.7(2) . . ?
C35 C36 H36 108.4 . . ?
C37 C36 H36 108.4 . . ?
C54 C36 H36 108.4 . . ?
C38 C37 C36 114.4(2) . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C43 C38 C39 118.0(5) . . ?
C43B C38 C39 118.6(7) . . ?
C43 C38 C37 123.7(5) . . ?
C43B C38 C37 122.8(7) . . ?
C39 C38 C37 117.9(2) . . ?
O16 C39 C38 122.4(2) . . ?
O16 C39 C40 118.0(2) . . ?
C38 C39 C40 119.6(2) . . ?
C41 C40 N4 128.5(2) . . ?
C41 C40 C39 121.0(2) . . ?
N4 C40 C39 110.48(19) . . ?
C40 C41 C42 118.2(4) . . ?
C40 C41 C42B 120.8(6) . . ?
C40 C41 H41A 119.6 . . ?
C42B C41 H41A 119.6 . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
O15 C42 C41 118.5(8) . . ?
O15 C42 C43 120.3(10) . . ?
C41 C42 C43 121.2(8) . . ?
O14B C42B C41 122.1(12) . . ?
O14B C42B C43B 120.8(13) . . ?
C41 C42B C43B 117.0(11) . . ?
O14 C43 C38 116.3(9) . . ?
O14 C43 C42 122.4(9) . . ?
C38 C43 C42 121.2(9) . . ?
O13B C43B C38 123.2(12) . . ?
O13B C43B C42B 115.3(12) . . ?
C38 C43B C42B 121.4(12) . . ?
O17 C44 N4 121.9(2) . . ?
O17 C44 C45 122.2(2) . . ?
N4 C44 C45 115.8(2) . . ?
C46 C45 C44 119.1(2) . . ?
C46 C45 C56 125.4(2) . . ?
C44 C45 C56 115.4(2) . . ?
C45 C46 C47 127.8(2) . . ?
C45 C46 H46 116.1 . . ?
C47 C46 H46 116.1 . . ?
C48 C47 C46 123.5(3) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C47 C48 C49 126.3(2) . . ?
C47 C48 H48 116.8 . . ?
C49 C48 H48 116.8 . . ?
O18 C49 C48 110.7(2) . . ?
O18 C49 C50 108.03(18) . . ?
C48 C49 C50 111.9(2) . . ?
O18 C49 H49 108.7 . . ?
C48 C49 H49 108.7 . . ?
C50 C49 H49 108.7 . . ?
O19 C50 C30 109.4(2) . . ?
O19 C50 C49 107.29(19) . . ?
C30 C50 C49 114.1(2) . . ?
O19 C50 H50 108.6 . . ?
C30 C50 H50 108.6 . . ?
C49 C50 H50 108.6 . . ?
C30 C51 H51A 109.5 . . ?
C30 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C30 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C32 C52 H52A 109.5 . . ?
C32 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C32 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O13 C53 H53A 109.5 . . ?
O13 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O13 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C36 C54 H54A 109.5 . . ?
C36 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C36 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O14 C55 H55A 109.5 . . ?
O14 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O14 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O13B C55B H55D 109.5 . . ?
O13B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
O13B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C45 C56 H56A 109.5 . . ?
C45 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C45 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O18 C57 H57A 109.5 . . ?
O18 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O18 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O20 C58 N3 127.8(2) . . ?
O20 C58 O19 122.7(2) . . ?
N3 C58 O19 109.5(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 C1 1.452(3) . ?
O1 C2 1.454(3) . ?
O2 C4 1.433(3) . ?
O2 H2 0.8400 . ?
O3 C24 1.413(4) . ?
O3 C5 1.425(3) . ?
O4 C10 1.232(3) . ?
O5 C14 1.335(12) . ?
O5 C26 1.475(15) . ?
O5B C26 1.327(16) . ?
O5B C14B 1.340(12) . ?
O6 C13 1.214(12) . ?
O6B C13B 1.225(11) . ?
O7 C15 1.222(3) . ?
O8 C20 1.425(3) . ?
O8 C28 1.434(3) . ?
O9 C29 1.364(3) . ?
O9 C21 1.444(3) . ?
O10 C29 1.220(3) . ?
N1 C29 1.323(3) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C15 1.373(3) . ?
N2 C11 1.379(3) . ?
N2 H2A 0.8800 . ?
C1 C2 1.474(3) . ?
C1 C22 1.496(4) . ?
C1 C21 1.511(4) . ?
C2 C3 1.506(4) . ?
C2 H2B 1.0000 . ?
C3 C23 1.529(4) . ?
C3 C4 1.533(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.532(3) . ?
C4 H4A 1.0000 . ?
C5 C6 1.532(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.531(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C25 1.530(4) . ?
C7 C8 1.559(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.500(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.352(12) . ?
C9 C14B 1.376(11) . ?
C9 C10 1.461(3) . ?
C10 C11 1.515(3) . ?
C11 C12 1.343(3) . ?
C12 C13B 1.467(11) . ?
C12 C13 1.470(12) . ?
C12 H12B 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.490(17) . ?
C13B C14B 1.503(16) . ?
C15 C16 1.494(3) . ?
C16 C17 1.337(4) . ?
C16 C27 1.496(4) . ?
C17 C18 1.450(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.343(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.495(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.525(3) . ?
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 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 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 . ?
O11 C31 1.452(3) . ?
O11 C30 1.463(3) . ?
O12 C33 1.435(3) . ?
O12 H12 0.8400 . ?
O13 C53 1.414(4) . ?
O13 C34 1.435(3) . ?
O13B C43B 1.369(15) . ?
O13B C55B 1.445(14) . ?
O14 C43 1.324(11) . ?
O14 C55 1.437(11) . ?
O14B C42B 1.248(14) . ?
O15 C42 1.229(10) . ?
O16 C39 1.232(3) . ?
O17 C44 1.222(3) . ?
O18 C49 1.421(3) . ?
O18 C57 1.428(3) . ?
O19 C58 1.375(3) . ?
O19 C50 1.451(3) . ?
O20 C58 1.217(3) . ?
N3 C58 1.329(3) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C44 1.376(3) . ?
N4 C40 1.378(3) . ?
N4 H4 0.8800 . ?
C30 C31 1.478(3) . ?
C30 C50 1.498(4) . ?
C30 C51 1.501(4) . ?
C31 C32 1.509(4) . ?
C31 H31 1.0000 . ?
C32 C52 1.531(4) . ?
C32 C33 1.531(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.534(4) . ?
C33 H33 1.0000 . ?
C34 C35 1.525(4) . ?
C34 H34 1.0000 . ?
C35 C36 1.533(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.537(4) . ?
C36 C54 1.542(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.505(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.337(11) . ?
C38 C43B 1.392(14) . ?
C38 C39 1.462(3) . ?
C39 C40 1.501(3) . ?
C40 C41 1.342(3) . ?
C41 C42 1.430(11) . ?
C41 C42B 1.503(13) . ?
C41 H41A 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.482(15) . ?
C42B C43B 1.508(19) . ?
C44 C45 1.489(3) . ?
C45 C46 1.344(4) . ?
C45 C56 1.501(4) . ?
C46 C47 1.452(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.341(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.498(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.526(3) . ?
C49 H49 1.0000 . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
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
C2 O1 C1 C22 115.1(2) . . . . ?
C2 O1 C1 C21 -106.5(2) . . . . ?
C1 O1 C2 C3 -118.4(2) . . . . ?
C22 C1 C2 O1 -101.8(3) . . . . ?
C21 C1 C2 O1 101.9(2) . . . . ?
O1 C1 C2 C3 101.4(3) . . . . ?
C22 C1 C2 C3 -0.4(4) . . . . ?
C21 C1 C2 C3 -156.7(2) . . . . ?
O1 C2 C3 C23 -75.3(3) . . . . ?
C1 C2 C3 C23 -145.2(2) . . . . ?
O1 C2 C3 C4 158.4(2) . . . . ?
C1 C2 C3 C4 88.5(3) . . . . ?
C2 C3 C4 O2 46.3(3) . . . . ?
C23 C3 C4 O2 -76.1(3) . . . . ?
C2 C3 C4 C5 171.1(2) . . . . ?
C23 C3 C4 C5 48.8(3) . . . . ?
C24 O3 C5 C4 -159.6(2) . . . . ?
C24 O3 C5 C6 74.0(3) . . . . ?
O2 C4 C5 O3 -177.4(2) . . . . ?
C3 C4 C5 O3 57.0(3) . . . . ?
O2 C4 C5 C6 -51.3(3) . . . . ?
C3 C4 C5 C6 -176.9(2) . . . . ?
O3 C5 C6 C7 62.4(3) . . . . ?
C4 C5 C6 C7 -59.1(3) . . . . ?
C5 C6 C7 C25 -80.5(3) . . . . ?
C5 C6 C7 C8 158.1(2) . . . . ?
C25 C7 C8 C9 -176.5(2) . . . . ?
C6 C7 C8 C9 -52.9(3) . . . . ?
C7 C8 C9 C14 108.8(9) . . . . ?
C7 C8 C9 C14B 126.8(9) . . . . ?
C7 C8 C9 C10 -63.2(3) . . . . ?
C14 C9 C10 O4 -173.5(8) . . . . ?
C14B C9 C10 O4 169.4(8) . . . . ?
C8 C9 C10 O4 -1.3(4) . . . . ?
C14 C9 C10 C11 6.8(9) . . . . ?
C14B C9 C10 C11 -10.3(8) . . . . ?
C8 C9 C10 C11 179.0(2) . . . . ?
C15 N2 C11 C12 0.4(5) . . . . ?
C15 N2 C11 C10 -179.9(2) . . . . ?
O4 C10 C11 C12 -176.5(3) . . . . ?
C9 C10 C11 C12 3.3(4) . . . . ?
O4 C10 C11 N2 3.8(3) . . . . ?
C9 C10 C11 N2 -176.4(2) . . . . ?
N2 C11 C12 C13B -174.3(9) . . . . ?
C10 C11 C12 C13B 6.1(9) . . . . ?
N2 C11 C12 C13 169.0(9) . . . . ?
C10 C11 C12 C13 -10.7(9) . . . . ?
C11 C12 C13 O6 -166.8(11) . . . . ?
C11 C12 C13 C14 9.1(17) . . . . ?
C11 C12 C13B O6B 172.0(11) . . . . ?
C11 C12 C13B C14B -8.0(16) . . . . ?
C26 O5 C14 C9 155.1(13) . . . . ?
C26 O5 C14 C13 -19.4(19) . . . . ?
C10 C9 C14 O5 177.0(8) . . . . ?
C8 C9 C14 O5 5.1(15) . . . . ?
C10 C9 C14 C13 -8.3(16) . . . . ?
C8 C9 C14 C13 179.9(9) . . . . ?
O6 C13 C14 O5 -9(2) . . . . ?
C12 C13 C14 O5 175.1(12) . . . . ?
O6 C13 C14 C9 176.7(12) . . . . ?
C12 C13 C14 C9 1(2) . . . . ?
C26 O5B C14B C9 -164.4(15) . . . . ?
C26 O5B C14B C13B 9(2) . . . . ?
C10 C9 C14B O5B -178.1(9) . . . . ?
C8 C9 C14B O5B -8.1(15) . . . . ?
C10 C9 C14B C13B 8.4(16) . . . . ?
C8 C9 C14B C13B 178.4(10) . . . . ?
O6B C13B C14B O5B 7(2) . . . . ?
C12 C13B C14B O5B -173.2(11) . . . . ?
O6B C13B C14B C9 -179.6(12) . . . . ?
C12 C13B C14B C9 0.5(19) . . . . ?
C11 N2 C15 O7 14.5(4) . . . . ?
C11 N2 C15 C16 -164.7(2) . . . . ?
O7 C15 C16 C17 -151.9(3) . . . . ?
N2 C15 C16 C17 27.3(4) . . . . ?
O7 C15 C16 C27 25.1(4) . . . . ?
N2 C15 C16 C27 -155.6(3) . . . . ?
C15 C16 C17 C18 -179.8(3) . . . . ?
C27 C16 C17 C18 3.5(5) . . . . ?
C16 C17 C18 C19 172.1(3) . . . . ?
C17 C18 C19 C20 -1.4(5) . . . . ?
C28 O8 C20 C19 75.8(3) . . . . ?
C28 O8 C20 C21 -160.8(2) . . . . ?
C18 C19 C20 O8 -104.3(3) . . . . ?
C18 C19 C20 C21 134.7(3) . . . . ?
C29 O9 C21 C1 93.9(2) . . . . ?
C29 O9 C21 C20 -142.2(2) . . . . ?
O1 C1 C21 O9 -88.8(2) . . . . ?
C2 C1 C21 O9 -154.2(2) . . . . ?
C22 C1 C21 O9 48.2(3) . . . . ?
O1 C1 C21 C20 150.47(19) . . . . ?
C2 C1 C21 C20 85.1(3) . . . . ?
C22 C1 C21 C20 -72.5(3) . . . . ?
O8 C20 C21 O9 -53.1(2) . . . . ?
C19 C20 C21 O9 68.9(2) . . . . ?
O8 C20 C21 C1 68.8(2) . . . . ?
C19 C20 C21 C1 -169.1(2) . . . . ?
C21 O9 C29 O10 15.1(4) . . . . ?
C21 O9 C29 N1 -165.9(2) . . . . ?
C31 O11 C30 C50 -107.5(2) . . . . ?
C31 O11 C30 C51 114.8(3) . . . . ?
C30 O11 C31 C32 -118.0(3) . . . . ?
C50 C30 C31 O11 100.4(2) . . . . ?
C51 C30 C31 O11 -101.0(3) . . . . ?
O11 C30 C31 C32 102.3(3) . . . . ?
C50 C30 C31 C32 -157.3(2) . . . . ?
C51 C30 C31 C32 1.3(4) . . . . ?
O11 C31 C32 C52 -81.1(3) . . . . ?
C30 C31 C32 C52 -151.7(2) . . . . ?
O11 C31 C32 C33 153.3(2) . . . . ?
C30 C31 C32 C33 82.7(3) . . . . ?
C31 C32 C33 O12 46.6(3) . . . . ?
C52 C32 C33 O12 -75.2(3) . . . . ?
C31 C32 C33 C34 170.9(2) . . . . ?
C52 C32 C33 C34 49.1(3) . . . . ?
C53 O13 C34 C35 75.3(3) . . . . ?
C53 O13 C34 C33 -159.2(2) . . . . ?
O12 C33 C34 O13 -179.7(2) . . . . ?
C32 C33 C34 O13 54.9(3) . . . . ?
O12 C33 C34 C35 -53.8(3) . . . . ?
C32 C33 C34 C35 -179.2(2) . . . . ?
O13 C34 C35 C36 65.3(3) . . . . ?
C33 C34 C35 C36 -55.1(3) . . . . ?
C34 C35 C36 C37 162.7(2) . . . . ?
C34 C35 C36 C54 -75.7(3) . . . . ?
C35 C36 C37 C38 -55.8(3) . . . . ?
C54 C36 C37 C38 -178.8(2) . . . . ?
C36 C37 C38 C43 110.8(8) . . . . ?
C36 C37 C38 C43B 128.5(11) . . . . ?
C36 C37 C38 C39 -61.6(3) . . . . ?
C43 C38 C39 O16 -175.7(8) . . . . ?
C43B C38 C39 O16 167.4(11) . . . . ?
C37 C38 C39 O16 -2.9(4) . . . . ?
C43 C38 C39 C40 3.8(8) . . . . ?
C43B C38 C39 C40 -13.1(11) . . . . ?
C37 C38 C39 C40 176.6(2) . . . . ?
C44 N4 C40 C41 -0.5(5) . . . . ?
C44 N4 C40 C39 178.6(2) . . . . ?
O16 C39 C40 C41 -176.3(2) . . . . ?
C38 C39 C40 C41 4.2(4) . . . . ?
O16 C39 C40 N4 4.5(3) . . . . ?
C38 C39 C40 N4 -175.0(2) . . . . ?
N4 C40 C41 C42 172.3(10) . . . . ?
C39 C40 C41 C42 -6.8(10) . . . . ?
N4 C40 C41 C42B -174.9(12) . . . . ?
C39 C40 C41 C42B 6.0(13) . . . . ?
C40 C41 C42 O15 -176.1(12) . . . . ?
C40 C41 C42 C43 2.2(19) . . . . ?
C40 C41 C42B O14B 168.7(16) . . . . ?
C40 C41 C42B C43B -7(2) . . . . ?
C55 O14 C43 C38 162.7(15) . . . . ?
C55 O14 C43 C42 -13(2) . . . . ?
C39 C38 C43 O14 176.3(8) . . . . ?
C37 C38 C43 O14 3.9(14) . . . . ?
C39 C38 C43 C42 -8.4(16) . . . . ?
C37 C38 C43 C42 179.2(10) . . . . ?
O15 C42 C43 O14 -1(2) . . . . ?
C41 C42 C43 O14 -179.1(12) . . . . ?
O15 C42 C43 C38 -175.8(13) . . . . ?
C41 C42 C43 C38 6(2) . . . . ?
C55B O13B C43B C38 -104(2) . . . . ?
C55B O13B C43B C42B 73(2) . . . . ?
C39 C38 C43B O13B -171.1(13) . . . . ?
C37 C38 C43B O13B -1(2) . . . . ?
C39 C38 C43B C42B 12(2) . . . . ?
C37 C38 C43B C42B -178.5(15) . . . . ?
O14B C42B C43B O13B 5(3) . . . . ?
C41 C42B C43B O13B -179.3(16) . . . . ?
O14B C42B C43B C38 -177.9(19) . . . . ?
C41 C42B C43B C38 -2(3) . . . . ?
C40 N4 C44 O17 14.6(4) . . . . ?
C40 N4 C44 C45 -165.3(3) . . . . ?
O17 C44 C45 C46 -155.8(3) . . . . ?
N4 C44 C45 C46 24.1(4) . . . . ?
O17 C44 C45 C56 21.3(4) . . . . ?
N4 C44 C45 C56 -158.8(3) . . . . ?
C44 C45 C46 C47 -179.2(3) . . . . ?
C56 C45 C46 C47 3.9(5) . . . . ?
C45 C46 C47 C48 172.0(3) . . . . ?
C46 C47 C48 C49 -0.5(5) . . . . ?
C57 O18 C49 C48 72.8(3) . . . . ?
C57 O18 C49 C50 -164.3(2) . . . . ?
C47 C48 C49 O18 -106.7(3) . . . . ?
C47 C48 C49 C50 132.7(3) . . . . ?
C58 O19 C50 C30 88.0(3) . . . . ?
C58 O19 C50 C49 -147.7(2) . . . . ?
O11 C30 C50 O19 -84.7(2) . . . . ?
C31 C30 C50 O19 -149.4(2) . . . . ?
C51 C30 C50 O19 51.1(3) . . . . ?
O11 C30 C50 C49 155.14(19) . . . . ?
C31 C30 C50 C49 90.4(3) . . . . ?
C51 C30 C50 C49 -69.1(3) . . . . ?
O18 C49 C50 O19 -48.7(3) . . . . ?
C48 C49 C50 O19 73.4(3) . . . . ?
O18 C49 C50 C30 72.6(2) . . . . ?
C48 C49 C50 C30 -165.3(2) . . . . ?
C50 O19 C58 O20 26.2(4) . . . . ?
C50 O19 C58 N3 -156.2(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346561
