# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AS38D
_database_code_depnum_ccdc_archive 'CCDC 2326286'
loop_
_audit_author_name
_audit_author_address
'Leslaw Sieron'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2025-03-16 downloaded from the CCDC.
;

#===============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
(R)-5-((2R,3S)-2-nitro-2,3-dihydrobenzofuran-3-yl)-5-phenylfuran-2(5H)-one
;
_chemical_formula_moiety         'C18 H13 N O5'
_chemical_formula_structural     ?
_chemical_formula_sum            'C18 H13 N O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         323.29

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'

#===============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,-z

_cell_length_a                   9.2613(1)
_cell_length_b                   15.6804(1)
_cell_length_c                   11.1987(1)
_cell_angle_alpha                90
_cell_angle_beta                 109.808(1)
_cell_angle_gamma                90
_cell_volume                     1530.06(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    51527
_cell_measurement_theta_min      4.1850
_cell_measurement_theta_max      78.5510
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
#===============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'Pilatus 300K'
_diffrn_detector_area_resol_mean 5.8140

# number of measured reflections (redundant set)
_diffrn_reflns_number            55453
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0073
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         67.74
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999

# number of unique reflections
_reflns_number_total             5534
# number of observed reflections (> n sig(I))
_reflns_number_gt                5518
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'

#===============================================================================

# REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0292P)²+0.3103P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5534
_refine_ls_number_parameters     434
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.028

#===============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O Uani 0.63343(15) 0.50157(8) 0.93831(12) 1.000 0.0254(4) d . . .
O2 O Uani 0.86205(15) 0.55697(8) 1.00187(12) 1.000 0.0293(4) d . . .
O3 O Uani 0.77398(13) 0.66367(7) 0.80522(10) 1.000 0.0173(3) d . . .
O4 O Uani 0.48394(13) 0.77870(7) 0.74051(10) 1.000 0.0164(3) d . . .
O5 O Uani 0.47706(15) 0.90464(8) 0.64350(11) 1.000 0.0246(4) d . . .
N1 N Uani 0.72607(17) 0.55737(9) 0.93824(13) 1.000 0.0186(4) d . . .
C1 C Uani 0.66168(18) 0.63470(10) 0.85305(15) 1.000 0.0156(4) d . . .
C2 C Uani 0.62651(18) 0.70641(10) 0.93439(14) 1.000 0.0151(4) d . . .
C3 C Uani 0.47016(19) 0.74840(10) 0.85831(15) 1.000 0.0158(4) d . . .
C4 C Uani 0.43896(18) 0.82860(11) 0.91986(15) 1.000 0.0178(4) d . . .
C5 C Uani 0.43646(19) 0.89537(11) 0.84686(16) 1.000 0.0202(5) d . . .
C6 C Uani 0.46742(19) 0.86565(11) 0.73299(16) 1.000 0.0189(5) d . . .
O6 O Uani 0.48451(16) 0.49613(8) 0.61799(12) 1.000 0.0289(4) d . . .
O7 O Uani 0.72241(15) 0.45632(9) 0.69271(13) 1.000 0.0297(4) d . . .
C7 C Uani 0.76275(18) 0.76393(10) 0.95232(14) 1.000 0.0162(4) d . . .
O8 O Uani 0.65273(13) 0.32273(7) 0.80645(10) 1.000 0.0201(3) d . . .
C8 C Uani 0.8167(2) 0.83558(11) 1.02759(16) 1.000 0.0211(5) d . . .
C9 C Uani 0.9443(2) 0.87792(11) 1.01737(19) 1.000 0.0254(5) d . . .
O9 O Uani 0.34233(15) 0.22319(8) 0.71006(11) 1.000 0.0221(4) d . . .
O10 O Uani 0.33905(18) 0.09560(9) 0.79836(13) 1.000 0.0358(5) d . . .
C10 C Uani 1.0158(2) 0.85001(11) 0.93438(18) 1.000 0.0242(5) d . . .
C11 C Uani 0.96499(19) 0.77745(11) 0.85949(17) 1.000 0.0213(5) d . . .
C12 C Uani 0.83969(19) 0.73663(10) 0.87282(15) 1.000 0.0172(4) d . . .
C13 C Uani 0.33770(18) 0.68538(10) 0.83132(15) 1.000 0.0179(5) d . . .
C14 C Uani 0.3154(2) 0.64089(12) 0.93162(17) 1.000 0.0234(5) d . . .
C15 C Uani 0.1953(2) 0.58337(13) 0.90897(19) 1.000 0.0295(6) d . . .
C16 C Uani 0.0967(2) 0.56938(12) 0.78595(19) 1.000 0.0303(6) d . . .
C17 C Uani 0.1179(2) 0.61384(13) 0.68652(18) 1.000 0.0287(6) d . . .
C18 C Uani 0.2363(2) 0.67246(12) 0.70850(16) 1.000 0.0234(5) d . . .
N2 N Uani 0.58553(17) 0.44509(9) 0.67111(13) 1.000 0.0195(4) d . . .
C21 C Uani 0.53063(19) 0.36079(10) 0.71153(15) 1.000 0.0170(5) d . . .
C22 C Uani 0.47784(19) 0.30070(10) 0.59498(15) 1.000 0.0161(4) d . . .
C23 C Uani 0.32451(19) 0.25671(10) 0.58506(15) 1.000 0.0176(5) d . . .
C24 C Uani 0.29642(19) 0.17826(11) 0.50340(15) 1.000 0.0201(5) d . . .
C25 C Uani 0.3017(2) 0.10948(12) 0.57263(17) 1.000 0.0253(5) d . . .
C26 C Uani 0.3294(2) 0.13620(12) 0.70449(17) 1.000 0.0259(5) d . . .
C27 C Uani 0.61146(19) 0.23954(10) 0.62802(15) 1.000 0.0172(4) d . . .
C28 C Uani 0.6466(2) 0.17392(11) 0.55970(16) 1.000 0.0213(5) d . . .
C29 C Uani 0.7766(2) 0.12490(12) 0.61798(17) 1.000 0.0267(5) d . . .
C30 C Uani 0.8689(2) 0.14161(12) 0.74256(18) 1.000 0.0279(5) d . . .
C31 C Uani 0.8353(2) 0.20750(12) 0.81258(16) 1.000 0.0250(5) d . . .
C32 C Uani 0.7060(2) 0.25524(11) 0.75126(15) 1.000 0.0191(5) d . . .
C33 C Uani 0.18594(19) 0.31596(11) 0.54069(16) 1.000 0.0219(5) d . . .
C34 C Uani 0.1656(2) 0.36873(12) 0.43646(19) 1.000 0.0286(5) d . . .
C35 C Uani 0.0317(2) 0.41585(13) 0.3855(2) 1.000 0.0406(6) d . . .
C36 C Uani -0.0816(3) 0.41100(15) 0.4384(3) 1.000 0.0508(8) d . . .
C37 C Uani -0.0616(3) 0.35998(18) 0.5432(3) 1.000 0.0561(9) d . . .
C38 C Uani 0.0717(2) 0.31178(15) 0.5950(2) 1.000 0.0386(7) d . . .
H1 H Uiso 0.56645 0.61856 0.78196 1.000 0.0190 c RU . .
H2 H Uiso 0.62552 0.68375 1.01757 1.000 0.0180 c RU . .
H4 H Uiso 0.42338 0.83086 0.99940 1.000 0.0210 c RU . .
H5 H Uiso 0.41787 0.95273 0.86480 1.000 0.0240 c RU . .
H8 H Uiso 0.76777 0.85515 1.08455 1.000 0.0250 c RU . .
H9 H Uiso 0.98280 0.92681 1.06832 1.000 0.0310 c RU . .
H10 H Uiso 1.10134 0.88081 0.92814 1.000 0.0290 c RU . .
H11 H Uiso 1.01394 0.75746 0.80277 1.000 0.0260 c RU . .
H14 H Uiso 0.38291 0.65006 1.01591 1.000 0.0280 c RU . .
H15 H Uiso 0.18050 0.55351 0.97773 1.000 0.0350 c RU . .
H16 H Uiso 0.01508 0.52951 0.77017 1.000 0.0360 c RU . .
H17 H Uiso 0.05066 0.60414 0.60229 1.000 0.0340 c RU . .
H18 H Uiso 0.24821 0.70377 0.63980 1.000 0.0280 c RU . .
H21 H Uiso 0.44374 0.37176 0.74345 1.000 0.0200 c RU . .
H22 H Uiso 0.46807 0.33259 0.51529 1.000 0.0190 c RU . .
H24 H Uiso 0.27753 0.17818 0.41455 1.000 0.0240 c RU . .
H25 H Uiso 0.28972 0.05239 0.54245 1.000 0.0300 c RU . .
H28 H Uiso 0.58310 0.16262 0.47477 1.000 0.0260 c RU . .
H29 H Uiso 0.80260 0.07972 0.57247 1.000 0.0320 c RU . .
H30 H Uiso 0.95708 0.10729 0.78083 1.000 0.0330 c RU . .
H31 H Uiso 0.89778 0.21891 0.89773 1.000 0.0300 c RU . .
H34 H Uiso 0.24398 0.37258 0.39973 1.000 0.0340 c RU . .
H35 H Uiso 0.01873 0.45147 0.31403 1.000 0.0490 c RU . .
H36 H Uiso -0.17367 0.44268 0.40292 1.000 0.0610 c RU . .
H37 H Uiso -0.13954 0.35768 0.58060 1.000 0.0670 c RU . .
H38 H Uiso 0.08415 0.27641 0.66669 1.000 0.0460 c RU . .


#===============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 N1 1.226(2)
O2 N1 1.219(2)
O3 C1 1.397(2)
O3 C12 1.3929(19)
O4 C3 1.448(2)
O4 C6 1.371(2)
O5 C6 1.203(2)
N1 C1 1.533(2)
C1 C2 1.550(2)
C2 C3 1.556(2)
C2 C7 1.508(2)
C3 C4 1.508(2)
C3 C13 1.524(2)
C4 C5 1.324(2)
C5 C6 1.474(2)
O6 N2 1.222(2)
C7 C12 1.383(2)
C7 C8 1.392(2)
O7 N2 1.220(2)
C8 C9 1.394(3)
O8 C21 1.397(2)
O8 C32 1.397(2)
O9 C23 1.451(2)
O9 C26 1.369(2)
C9 C10 1.382(3)
O10 C26 1.206(2)
C10 C11 1.397(3)
C11 C12 1.377(3)
C13 C14 1.396(2)
C13 C18 1.393(2)
C14 C15 1.387(3)
C15 C16 1.388(3)
C16 C17 1.383(3)
C17 C18 1.387(3)
C1 H1 1.0000
N2 C21 1.538(2)
C2 H2 1.0000
C4 H4 0.9500
C5 H5 0.9500
C8 H8 0.9500
C9 H9 0.9500
C10 H10 0.9500
C11 H11 0.9500
C14 H14 0.9500
C15 H15 0.9500
C16 H16 0.9500
C17 H17 0.9500
C18 H18 0.9500
C21 C22 1.549(2)
C22 C23 1.549(3)
C22 C27 1.509(2)
C23 C24 1.502(2)
C23 C33 1.525(2)
C24 C25 1.319(3)
C25 C26 1.471(3)
C27 C28 1.385(2)
C27 C32 1.383(2)
C28 C29 1.391(3)
C29 C30 1.392(3)
C30 C31 1.395(3)
C31 C32 1.382(3)
C33 C34 1.391(3)
C33 C38 1.389(3)
C34 C35 1.389(3)
C35 C36 1.371(4)
C36 C37 1.380(4)
C37 C38 1.395(4)
C21 H21 1.0000
C22 H22 1.0000
C24 H24 0.9500
C25 H25 0.9500
C28 H28 0.9500
C29 H29 0.9500
C30 H30 0.9500
C31 H31 0.9500
C34 H34 0.9500
C35 H35 0.9500
C36 H36 0.9500
C37 H37 0.9500
C38 H38 0.9500
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O3 C12 107.67(12)
C3 O4 C6 109.86(12)
O1 N1 O2 125.51(15)
O1 N1 C1 116.12(14)
O2 N1 C1 118.35(14)
O3 C1 N1 108.21(13)
O3 C1 C2 108.75(13)
N1 C1 C2 108.85(12)
C1 C2 C3 109.10(12)
C1 C2 C7 100.32(13)
C3 C2 C7 113.66(13)
O4 C3 C2 106.55(14)
O4 C3 C4 103.44(12)
O4 C3 C13 110.23(13)
C2 C3 C4 112.92(13)
C2 C3 C13 111.81(13)
C4 C3 C13 111.43(15)
C3 C4 C5 110.07(15)
C4 C5 C6 108.44(15)
O4 C6 O5 121.22(15)
O4 C6 C5 108.15(14)
O5 C6 C5 130.63(16)
C2 C7 C8 132.53(16)
C2 C7 C12 108.63(13)
C8 C7 C12 118.82(16)
C7 C8 C9 118.37(17)
C21 O8 C32 107.65(12)
C8 C9 C10 121.14(17)
C23 O9 C26 109.71(13)
C9 C10 C11 121.39(17)
C10 C11 C12 115.99(16)
O3 C12 C7 112.24(15)
C7 C12 C11 124.25(15)
O3 C12 C11 123.50(15)
C3 C13 C18 121.23(15)
C3 C13 C14 119.56(15)
C14 C13 C18 119.21(16)
C13 C14 C15 120.40(17)
C14 C15 C16 120.09(18)
C15 C16 C17 119.62(18)
C16 C17 C18 120.69(17)
C13 C18 C17 119.97(16)
N1 C1 H1 110.00
C2 C1 H1 110.00
O3 C1 H1 110.00
C7 C2 H2 111.00
C1 C2 H2 111.00
C3 C2 H2 111.00
O6 N2 O7 125.08(15)
O6 N2 C21 115.55(15)
O7 N2 C21 119.37(14)
C5 C4 H4 125.00
C3 C4 H4 125.00
C4 C5 H5 126.00
C6 C5 H5 126.00
C9 C8 H8 121.00
C7 C8 H8 121.00
C8 C9 H9 119.00
C10 C9 H9 119.00
C9 C10 H10 119.00
C11 C10 H10 119.00
C12 C11 H11 122.00
C10 C11 H11 122.00
C15 C14 H14 120.00
C13 C14 H14 120.00
C14 C15 H15 120.00
C16 C15 H15 120.00
C15 C16 H16 120.00
C17 C16 H16 120.00
C18 C17 H17 120.00
C16 C17 H17 120.00
C17 C18 H18 120.00
C13 C18 H18 120.00
O8 C21 N2 109.15(14)
O8 C21 C22 108.93(13)
N2 C21 C22 108.44(13)
C21 C22 C23 110.58(14)
C21 C22 C27 100.46(13)
C23 C22 C27 112.98(13)
O9 C23 C22 106.88(13)
O9 C23 C24 103.31(12)
O9 C23 C33 110.06(14)
C22 C23 C24 111.96(14)
C22 C23 C33 113.71(13)
C24 C23 C33 110.34(14)
C23 C24 C25 110.33(15)
C24 C25 C26 108.43(16)
O9 C26 O10 120.45(16)
O9 C26 C25 108.20(15)
O10 C26 C25 131.35(18)
C22 C27 C28 131.55(15)
C22 C27 C32 108.71(14)
C28 C27 C32 119.71(16)
C27 C28 C29 118.65(16)
C28 C29 C30 120.42(17)
C29 C30 C31 121.66(18)
C30 C31 C32 116.29(16)
O8 C32 C27 112.16(15)
O8 C32 C31 124.55(15)
C27 C32 C31 123.27(16)
C23 C33 C34 119.72(16)
C23 C33 C38 120.69(16)
C34 C33 C38 119.27(18)
C33 C34 C35 120.63(18)
C34 C35 C36 120.0(2)
C35 C36 C37 119.9(3)
C36 C37 C38 120.8(3)
C33 C38 C37 119.4(2)
O8 C21 H21 110.00
N2 C21 H21 110.00
C22 C21 H21 110.00
C21 C22 H22 111.00
C23 C22 H22 111.00
C27 C22 H22 111.00
C23 C24 H24 125.00
C25 C24 H24 125.00
C24 C25 H25 126.00
C26 C25 H25 126.00
C27 C28 H28 121.00
C29 C28 H28 121.00
C28 C29 H29 120.00
C30 C29 H29 120.00
C29 C30 H30 119.00
C31 C30 H30 119.00
C30 C31 H31 122.00
C32 C31 H31 122.00
C33 C34 H34 120.00
C35 C34 H34 120.00
C34 C35 H35 120.00
C36 C35 H35 120.00
C35 C36 H36 120.00
C37 C36 H36 120.00
C36 C37 H37 120.00
C38 C37 H37 120.00
C33 C38 H38 120.00
C37 C38 H38 120.00
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
C12 O3 C1 N1 -103.44(14)
C12 O3 C1 C2 14.65(16)
C1 O3 C12 C7 -7.86(18)
C1 O3 C12 C11 173.37(16)
C6 O4 C3 C2 -117.87(14)
C6 O4 C3 C4 1.39(18)
C6 O4 C3 C13 120.63(15)
C3 O4 C6 O5 178.89(17)
C3 O4 C6 C5 -1.87(19)
O1 N1 C1 O3 -145.97(14)
O1 N1 C1 C2 96.00(16)
O2 N1 C1 O3 35.75(19)
O2 N1 C1 C2 -82.28(18)
O3 C1 C2 C3 104.42(15)
O3 C1 C2 C7 -15.23(15)
N1 C1 C2 C3 -137.89(14)
N1 C1 C2 C7 102.46(14)
C1 C2 C3 O4 -57.13(16)
C1 C2 C3 C4 -170.02(14)
C1 C2 C3 C13 63.36(17)
C7 C2 C3 O4 53.90(16)
C7 C2 C3 C4 -58.99(18)
C7 C2 C3 C13 174.39(13)
C1 C2 C7 C8 -171.36(17)
C1 C2 C7 C12 10.44(16)
C3 C2 C7 C8 72.4(2)
C3 C2 C7 C12 -105.86(16)
O4 C3 C4 C5 -0.36(19)
C2 C3 C4 C5 114.41(17)
C13 C3 C4 C5 -118.76(16)
O4 C3 C13 C14 172.60(15)
O4 C3 C13 C18 -8.7(2)
C2 C3 C13 C14 54.3(2)
C2 C3 C13 C18 -127.00(17)
C4 C3 C13 C14 -73.2(2)
C4 C3 C13 C18 105.58(18)
C3 C4 C5 C6 -0.7(2)
C4 C5 C6 O4 1.6(2)
C4 C5 C6 O5 -179.2(2)
C2 C7 C8 C9 -176.64(17)
C12 C7 C8 C9 1.4(2)
C2 C7 C12 O3 -2.48(18)
C2 C7 C12 C11 176.28(16)
C8 C7 C12 O3 179.03(14)
C8 C7 C12 C11 -2.2(3)
C7 C8 C9 C10 0.2(3)
C21 O8 C32 C31 173.53(17)
C21 O8 C32 C27 -8.26(19)
C32 O8 C21 N2 -104.13(14)
C32 O8 C21 C22 14.10(18)
C26 O9 C23 C22 -117.30(15)
C26 O9 C23 C24 0.95(19)
C26 O9 C23 C33 118.77(16)
C23 O9 C26 O10 -179.19(18)
C8 C9 C10 C11 -1.3(3)
C23 O9 C26 C25 -0.1(2)
C9 C10 C11 C12 0.6(3)
C10 C11 C12 O3 179.79(15)
C10 C11 C12 C7 1.2(3)
C3 C13 C18 C17 179.16(17)
C14 C13 C18 C17 -2.1(3)
C3 C13 C14 C15 179.89(17)
C18 C13 C14 C15 1.1(3)
C13 C14 C15 C16 0.3(3)
C14 C15 C16 C17 -0.8(3)
C15 C16 C17 C18 -0.2(3)
C16 C17 C18 C13 1.7(3)
O6 N2 C21 O8 -159.46(13)
O6 N2 C21 C22 82.00(17)
O7 N2 C21 O8 20.9(2)
O7 N2 C21 C22 -97.64(17)
O8 C21 C22 C23 105.49(15)
O8 C21 C22 C27 -14.07(17)
N2 C21 C22 C23 -135.83(14)
N2 C21 C22 C27 104.62(15)
C21 C22 C23 O9 -48.39(16)
C21 C22 C23 C24 -160.84(13)
C21 C22 C23 C33 73.26(17)
C27 C22 C23 O9 63.31(16)
C27 C22 C23 C24 -49.13(18)
C27 C22 C23 C33 -175.04(13)
C21 C22 C27 C28 -173.29(18)
C21 C22 C27 C32 9.03(18)
C23 C22 C27 C28 68.9(2)
C23 C22 C27 C32 -108.78(16)
O9 C23 C24 C25 -1.5(2)
C22 C23 C24 C25 113.13(17)
C33 C23 C24 C25 -119.15(17)
O9 C23 C33 C34 166.69(15)
O9 C23 C33 C38 -19.8(2)
C22 C23 C33 C34 46.8(2)
C22 C23 C33 C38 -139.69(17)
C24 C23 C33 C34 -79.9(2)
C24 C23 C33 C38 93.6(2)
C23 C24 C25 C26 1.5(2)
C24 C25 C26 O9 -0.9(2)
C24 C25 C26 O10 178.1(2)
C22 C27 C28 C29 -177.01(18)
C32 C27 C28 C29 0.5(3)
C22 C27 C32 O8 -1.3(2)
C22 C27 C32 C31 176.98(17)
C28 C27 C32 O8 -179.26(15)
C28 C27 C32 C31 -1.0(3)
C27 C28 C29 C30 0.2(3)
C28 C29 C30 C31 -0.3(3)
C29 C30 C31 C32 -0.2(3)
C30 C31 C32 O8 178.90(17)
C30 C31 C32 C27 0.9(3)
C23 C33 C34 C35 172.55(17)
C38 C33 C34 C35 -1.0(3)
C23 C33 C38 C37 -173.0(2)
C34 C33 C38 C37 0.6(3)
C33 C34 C35 C36 0.4(3)
C34 C35 C36 C37 0.7(4)
C35 C36 C37 C38 -1.2(4)
C36 C37 C38 C33 0.5(4)
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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1 O6 1.0000 2.5900 3.379(2) 136 .
C2 H2 O10 1.0000 2.4100 3.381(2) 164 2_657
C4 H4 O8 0.9500 2.5100 3.448(2) 171 2_657
C5 H5 O10 0.9500 2.4000 3.261(2) 151 1_565
C5 H5 O1 0.9500 2.5300 3.168(2) 125 2_657
C22 H22 O5 1.0000 2.3000 3.274(2) 163 2_646
C24 H24 O3 0.9500 2.3500 3.3008(19) 174 2_646
C30 H30 O2 0.9500 2.5700 3.366(2) 142 2_747
C37 H37 O7 0.9500 2.5900 3.370(3) 140 1_455


#===END
