# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_202504122_auto
_database_code_depnum_ccdc_archive 'CCDC 2447550'
loop_
_audit_author_name
_audit_author_address
'suikaixia suikaixia'
;zhengzhou University
China
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_audit_creation_date             2025-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        SKX-JSL-3aa
_chemical_formula_moiety         'C21 H21 N O4'
_chemical_formula_sum            'C21 H21 N O4'
_chemical_formula_weight         351.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H17o5
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.22346(18)
_cell_length_b                   22.0539(8)
_cell_length_c                   13.8854(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.653(3)
_cell_angle_gamma                90
_cell_volume                     1866.51(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9080
_cell_measurement_theta_min      3.8080
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21216
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.953
_diffrn_reflns_theta_min         3.819
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  20.00   1.00    1.00    --    0.00 -77.00   0.00   29
  2  ω    -58.00 -32.00   1.00    3.00    --  -33.50 -64.00  27.42   26
  3  ω     -5.00  35.00   1.00    3.00    --  -33.50  57.00 150.00   40
  4  ω     -5.00  33.00   1.00    3.00    --  -33.50  57.00-150.00   38
  5  ω    -48.00 -12.00   1.00    3.00    --  -33.50  57.00 150.00   36
  6  ω     21.00  57.00   1.00    3.00    --   36.47  37.00  30.00   36
  7  ω     -1.00  24.00   1.00    3.00    --   36.47  94.00 -85.93   25
  8  ω     52.00  78.00   1.00    3.00    --   36.47  57.00 -30.00   26
  9  ω      1.00  26.00   1.00    3.00    --   36.47  93.00 -48.82   25
 10  ω     66.00 110.00   1.00    3.00    --   36.47 178.00 -30.00   44
 11  ω      1.00  43.00   1.00    3.00    --   36.47 -99.00 -30.00   42
 12  ω     16.00  47.00   1.00    3.00    --   36.47  37.00 -60.00   31
 13  ω     35.00  62.00   1.00    3.00    --   36.47 -77.00 150.00   27
 14  ω     31.00  73.00   1.00    3.00    --   36.47 -19.00 -30.00   42
 15  ω     63.00 106.00   1.00    3.00    --   36.47  37.00 -60.00   43
 16  ω     16.00  43.00   1.00    3.00    --   36.47  37.00-180.00   27
 17  ω     33.00  59.00   1.00    3.00    --   36.47  19.00 -60.00   26
 18  ω     -1.00  24.00   1.00    3.00    --   36.47  93.00-151.10   25
 19  ω      0.00  25.00   1.00    3.00    --   36.47  92.00-100.86   25
 20  ω     61.00 108.00   1.00    3.00    --   36.47  19.00  60.00   47
 21  ω      7.00  33.00   1.00    3.00    --   36.47  89.00  -4.62   26
 22  ω     34.00  60.00   1.00    3.00    --   36.47  73.00 -49.58   26
 23  ω     31.00  57.00   1.00    3.00    --   36.47  57.00  60.00   26
 24  ω     50.00  76.00   1.00    3.00    --   36.47 -99.00 -30.00   26
 25  ω     72.00 104.00   1.00    3.00    --   36.47  19.00 -90.00   32
 26  ω      1.00  59.00   1.00    3.00    --   36.47  19.00 -90.00   58
 27  ω     12.00  38.00   1.00    3.00    --   36.47  76.00 112.07   26
 28  ω    -17.00   8.00   1.00    3.00    --   36.47 -77.00 150.00   25
 29  ω    -13.00  13.00   1.00    3.00    --   36.47 -19.00 -30.00   26
 30  ω     79.00 107.00   1.00   15.00    --  108.00 -94.00-150.00   28
 31  ω    117.00 175.00   1.00   15.00    --  108.00  61.00 120.00   58
 32  ω     98.00 126.00   1.00   15.00    --  108.00 -61.00 -30.00   28
 33  ω     43.00 100.00   1.00   15.00    --  108.00 -94.00-180.00   57
 34  ω    127.00 176.00   1.00   15.00    --  108.00  61.00 -90.00   49
 35  ω     66.00  94.00   1.00   15.00    --  108.00 -61.00 -30.00   28
 36  ω    107.00 136.00   1.00   15.00    --  108.00 -80.00 136.28   29
 37  ω     88.00 114.00   1.00   15.00    --  108.00  61.00 -90.00   26
 38  ω    139.00 165.00   1.00   15.00    --  108.00  30.00-150.00   26
 39  ω     83.00 112.00   1.00   15.00    --  108.00  30.00-150.00   29
 40  ω     42.00 106.00   1.00   15.00    --  108.00 -94.00 120.00   64
 41  ω     82.00 117.00   1.00   15.00    --  108.00  30.00 -60.00   35
 42  ω     88.00 113.00   1.00   15.00    --  108.00  61.00-180.00   25
 43  ω     88.00 135.00   1.00   15.00    --  108.00  61.00 -60.00   47
 44  ω     41.00  90.00   1.00   15.00    --  108.00 -80.00 136.28   49
 45  ω     88.00 114.00   1.00   15.00    --  108.00  45.00-120.00   26
 46  ω    152.00 177.00   1.00   15.00    --  108.00  30.00 -30.00   25
 47  ω     83.00 108.00   1.00   15.00    --  108.00  30.00 -30.00   25
 48  ω     88.00 118.00   1.00   15.00    --  108.00  45.00 -60.00   30
 49  ω    117.00 174.00   1.00   15.00    --  108.00  77.00-150.00   57
 50  ω     83.00 108.00   1.00   15.00    --  108.00  30.00 -90.00   25
 51  ω    149.00 178.00   1.00   15.00    --  108.00  45.00 -30.00   29
 52  ω     43.00  93.00   1.00   15.00    --  108.00 -45.00 -60.00   50
 53  ω     83.00 108.00   1.00   15.00    --  108.00  30.00   0.00   25
 54  ω     89.00 115.00   1.00   15.00    --  108.00  45.00 -30.00   26
 55  ω     40.00  65.00   1.00   15.00    --  108.00 -61.00-150.00   25
 56  ω     67.00 106.00   1.00   15.00    --  108.00 -61.00-150.00   39
 57  ω     89.00 115.00   1.00   15.00    --  108.00  45.00 -90.00   26
 58  ω    153.00 178.00   1.00   15.00    --  108.00  27.00  14.42   25
 59  ω    125.00 178.00   1.00   15.00    --  108.00  45.00   0.00   53
 60  ω     66.00  92.00   1.00   15.00    --  108.00  15.00-120.00   26
 61  ω     89.00 115.00   1.00   15.00    --  108.00  45.00   0.00   26
 62  ω     40.00  66.00   1.00   15.00    --  108.00-111.00  90.00   26
 63  ω     88.00 114.00   1.00   15.00    --  108.00  45.00-150.00   26
 64  ω     88.00 114.00   1.00   15.00    --  108.00  45.00  30.00   26
 65  ω    117.00 143.00   1.00   15.00    --  108.00  61.00  90.00   26
 66  ω     88.00 114.00   1.00   15.00    --  108.00  61.00-150.00   26
 67  ω     74.00 104.00   1.00   15.00    --  108.00-111.00 -60.00   30
 68  ω     66.00  92.00   1.00   15.00    --  108.00 178.00  30.00   26
 69  ω     88.00 139.00   1.00   15.00    --  108.00  61.00 -30.00   51
 70  ω    124.00 151.00   1.00   15.00    --  108.00  30.00-120.00   27
 71  ω    115.00 141.00   1.00   15.00    --  108.00  77.00-180.00   26
 72  ω    111.00 137.00   1.00   15.00    --  108.00 111.00 -30.00   26
 73  ω     94.00 120.00   1.00   15.00    --  108.00  45.00 120.00   26
 74  ω    126.00 175.00   1.00   15.00    --  108.00  61.00-120.00   49
 75  ω     88.00 114.00   1.00   15.00    --  108.00  61.00-120.00   26
 76  ω     88.00 114.00   1.00   15.00    --  108.00  30.00-120.00   26
 77  ω     66.00  91.00   1.00   15.00    --  108.00  15.00  30.00   25
 78  ω    117.00 143.00   1.00   15.00    --  108.00  15.00  60.00   26
 79  ω     80.00 106.00   1.00   15.00    --  108.00  27.00  14.42   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0510078000
_diffrn_orient_matrix_UB_12      0.0001212000
_diffrn_orient_matrix_UB_13      -0.1132755000
_diffrn_orient_matrix_UB_21      0.2457615000
_diffrn_orient_matrix_UB_22      0.0084008000
_diffrn_orient_matrix_UB_23      0.0000551000
_diffrn_orient_matrix_UB_31      0.0297336000
_diffrn_orient_matrix_UB_32      -0.0693522000
_diffrn_orient_matrix_UB_33      -0.0002153000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.759
_reflns_Friedel_fraction_max     0.750
_reflns_number_gt                5488
_reflns_number_total             6314
_reflns_odcompleteness_completeness 22.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1980 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.020
_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)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C12(H12A,H12B), C3'(H3'A,H3'B), C12'(H12C,H12D)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C6'(H6'), C7'(H7'), C8'(H8'), C9'(H9'), C10'(H10'),
 C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18'), C19'(H19')
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C11'(H11D,H11E,H11F), C21'(H21D,
 H21E,H21F)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O2'(H2')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.8408(4) 0.58712(13) 0.94470(18) 0.0598(6) Uani 1 1 d . . . . .
O2 O 0.2699(4) 0.51651(14) 0.75257(17) 0.0569(6) Uani 1 1 d . . . . .
H2 H 0.257214 0.528507 0.695808 0.085 Uiso 1 1 calc R U . . .
O3 O 0.5927(4) 0.56356(14) 0.64699(17) 0.0602(7) Uani 1 1 d . . . . .
O4 O 0.9674(4) 0.44346(14) 0.96225(17) 0.0598(6) Uani 1 1 d . . . . .
N1 N 0.6491(4) 0.53689(14) 0.80594(18) 0.0444(6) Uani 1 1 d . . . . .
C1 C 0.7122(5) 0.54901(16) 0.9070(2) 0.0440(7) Uani 1 1 d . . . . .
C2 C 0.5774(5) 0.50885(17) 0.9614(2) 0.0448(7) Uani 1 1 d . . . . .
C3 C 0.4800(5) 0.46091(17) 0.8854(2) 0.0471(7) Uani 1 1 d . . . . .
H3A H 0.332386 0.450350 0.892076 0.056 Uiso 1 1 calc R U . . .
H3B H 0.569318 0.424518 0.893830 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4772(5) 0.48972(17) 0.7835(2) 0.0458(7) Uani 1 1 d . . . . .
C5 C 0.5302(6) 0.44257(17) 0.7113(2) 0.0503(7) Uani 1 1 d . . . . .
C6 C 0.7391(7) 0.4204(2) 0.7180(3) 0.0615(9) Uani 1 1 d . . . . .
H6 H 0.853773 0.436603 0.764287 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7810(9) 0.3744(2) 0.6573(4) 0.0762(12) Uani 1 1 d . . . . .
H7 H 0.923600 0.360232 0.662249 0.091 Uiso 1 1 calc R U . . .
C8 C 0.6113(12) 0.3491(3) 0.5885(4) 0.0908(17) Uani 1 1 d . . . . .
H8 H 0.638358 0.317610 0.547966 0.109 Uiso 1 1 calc R U . . .
C9 C 0.4028(11) 0.3714(3) 0.5817(4) 0.0948(17) Uani 1 1 d . . . . .
H9 H 0.288106 0.355101 0.535498 0.114 Uiso 1 1 calc R U . . .
C10 C 0.3607(8) 0.4177(2) 0.6426(3) 0.0738(12) Uani 1 1 d . . . . .
H10 H 0.218460 0.432219 0.637257 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3992(6) 0.5494(2) 0.9894(3) 0.0593(9) Uani 1 1 d . . . . .
H11A H 0.466948 0.582057 1.030289 0.089 Uiso 1 1 calc R U . . .
H11B H 0.310306 0.525923 1.024477 0.089 Uiso 1 1 calc R U . . .
H11C H 0.308783 0.565728 0.930802 0.089 Uiso 1 1 calc R U . . .
C12 C 0.7213(5) 0.48408(18) 1.0556(2) 0.0491(8) Uani 1 1 d . . . . .
H12A H 0.765705 0.517735 1.100181 0.059 Uiso 1 1 calc R U . . .
H12B H 0.632939 0.457071 1.086824 0.059 Uiso 1 1 calc R U . . .
C13 C 0.9236(5) 0.45052(17) 1.0429(2) 0.0478(7) Uani 1 1 d . . . . .
C14 C 1.0766(6) 0.42714(17) 1.1325(3) 0.0525(8) Uani 1 1 d . . . . .
C15 C 1.0488(8) 0.4401(2) 1.2270(3) 0.0708(11) Uani 1 1 d . . . . .
H15 H 0.926001 0.461713 1.235975 0.085 Uiso 1 1 calc R U . . .
C16 C 1.2023(11) 0.4212(3) 1.3083(3) 0.0904(16) Uani 1 1 d . . . . .
H16 H 1.181776 0.429799 1.371382 0.108 Uiso 1 1 calc R U . . .
C17 C 1.3853(9) 0.3895(3) 1.2953(4) 0.0899(16) Uani 1 1 d . . . . .
H17 H 1.490748 0.377734 1.349471 0.108 Uiso 1 1 calc R U . . .
C18 C 1.4113(8) 0.3754(3) 1.2010(4) 0.0882(16) Uani 1 1 d . . . . .
H18 H 1.533166 0.353374 1.192100 0.106 Uiso 1 1 calc R U . . .
C19 C 1.2581(7) 0.3938(2) 1.1209(3) 0.0676(10) Uani 1 1 d . . . . .
H19 H 1.276519 0.383732 1.058002 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6954(5) 0.57260(18) 0.7296(2) 0.0485(7) Uani 1 1 d . . . . .
C21 C 0.8682(7) 0.6201(2) 0.7525(3) 0.0633(9) Uani 1 1 d . . . . .
H21A H 0.892279 0.637822 0.692441 0.095 Uiso 1 1 calc R U . . .
H21B H 1.002021 0.602137 0.787309 0.095 Uiso 1 1 calc R U . . .
H21C H 0.821640 0.650948 0.792585 0.095 Uiso 1 1 calc R U . . .
O1' O 0.7896(4) 0.56851(14) 0.26768(17) 0.0566(6) Uani 1 1 d . . . . .
O2' O 1.4044(4) 0.61730(13) 0.45704(17) 0.0549(6) Uani 1 1 d . . . . .
H2' H 1.422664 0.602628 0.512362 0.082 Uiso 1 1 calc R U . . .
O3' O 1.0976(5) 0.56441(15) 0.56200(18) 0.0628(7) Uani 1 1 d . . . . .
O4' O 0.7107(5) 0.71366(17) 0.28048(19) 0.0692(8) Uani 1 1 d . . . . .
N1' N 1.0201(4) 0.60333(14) 0.40945(18) 0.0445(6) Uani 1 1 d . . . . .
C1' C 0.9363(5) 0.60038(17) 0.3084(2) 0.0449(7) Uani 1 1 d . . . . .
C2' C 1.0720(5) 0.64243(18) 0.2569(2) 0.0475(7) Uani 1 1 d . . . . .
C3' C 1.1908(5) 0.68366(18) 0.3397(2) 0.0485(7) Uani 1 1 d . . . . .
H3'A H 1.110327 0.721183 0.341383 0.058 Uiso 1 1 calc R U . . .
H3'B H 1.337122 0.693284 0.330093 0.058 Uiso 1 1 calc R U . . .
C4' C 1.2024(5) 0.64783(17) 0.4360(2) 0.0458(7) Uani 1 1 d . . . . .
C5' C 1.1677(5) 0.68931(17) 0.5192(2) 0.0468(7) Uani 1 1 d . . . . .
C6' C 1.3447(6) 0.7052(2) 0.5928(3) 0.0600(9) Uani 1 1 d . . . . .
H6' H 1.482546 0.688971 0.592861 0.072 Uiso 1 1 calc R U . . .
C7' C 1.3172(8) 0.7448(2) 0.6656(3) 0.0757(12) Uani 1 1 d . . . . .
H7' H 1.436529 0.754487 0.715232 0.091 Uiso 1 1 calc R U . . .
C8' C 1.1164(9) 0.7705(2) 0.6665(3) 0.0716(11) Uani 1 1 d . . . . .
H8' H 1.099937 0.797841 0.715445 0.086 Uiso 1 1 calc R U . . .
C9' C 0.9391(7) 0.7549(2) 0.5933(3) 0.0610(9) Uani 1 1 d . . . . .
H9' H 0.802021 0.771736 0.593144 0.073 Uiso 1 1 calc R U . . .
C10' C 0.9650(6) 0.71446(18) 0.5202(2) 0.0533(8) Uani 1 1 d . . . . .
H10' H 0.844881 0.704154 0.471358 0.064 Uiso 1 1 calc R U . . .
C11' C 1.2345(6) 0.6022(2) 0.2165(3) 0.0605(9) Uani 1 1 d . . . . .
H11D H 1.325424 0.580710 0.269712 0.091 Uiso 1 1 calc R U . . .
H11E H 1.324781 0.627032 0.184017 0.091 Uiso 1 1 calc R U . . .
H11F H 1.154975 0.573655 0.170478 0.091 Uiso 1 1 calc R U . . .
C12' C 0.9236(6) 0.67493(19) 0.1712(2) 0.0532(8) Uani 1 1 d . . . . .
H12C H 1.012664 0.703047 0.142416 0.064 Uiso 1 1 calc R U . . .
H12D H 0.866061 0.645059 0.121367 0.064 Uiso 1 1 calc R U . . .
C13' C 0.7349(6) 0.70912(19) 0.1964(2) 0.0528(8) Uani 1 1 d . . . . .
C14' C 0.5665(6) 0.73592(19) 0.1152(3) 0.0579(8) Uani 1 1 d . . . . .
C15' C 0.4168(7) 0.7775(2) 0.1385(3) 0.0676(10) Uani 1 1 d . . . . .
H15' H 0.430949 0.790471 0.203221 0.081 Uiso 1 1 calc R U . . .
C16' C 0.2490(9) 0.7998(3) 0.0680(4) 0.0850(14) Uani 1 1 d . . . . .
H16' H 0.151896 0.828159 0.084624 0.102 Uiso 1 1 calc R U . . .
C17' C 0.2254(11) 0.7802(3) -0.0269(5) 0.105(2) Uani 1 1 d . . . . .
H17' H 0.109683 0.794596 -0.074566 0.126 Uiso 1 1 calc R U . . .
C18' C 0.3701(13) 0.7396(4) -0.0526(4) 0.110(2) Uani 1 1 d . . . . .
H18' H 0.352166 0.726470 -0.117414 0.132 Uiso 1 1 calc R U . . .
C19' C 0.5439(10) 0.7179(3) 0.0180(3) 0.0816(14) Uani 1 1 d . . . . .
H19' H 0.644994 0.691355 0.000094 0.098 Uiso 1 1 calc R U . . .
C20' C 0.9817(5) 0.56202(17) 0.4809(2) 0.0481(7) Uani 1 1 d . . . . .
C21' C 0.8027(6) 0.51618(19) 0.4548(3) 0.0582(8) Uani 1 1 d . . . . .
H21D H 0.835921 0.489339 0.405313 0.087 Uiso 1 1 calc R U . . .
H21E H 0.666359 0.536489 0.429940 0.087 Uiso 1 1 calc R U . . .
H21F H 0.790920 0.493256 0.512224 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.205(4) . ?
O2 H2 0.8200 . ?
O2 C4 1.405(4) . ?
O3 C20 1.211(4) . ?
O4 C13 1.215(4) . ?
N1 C1 1.405(4) . ?
N1 C4 1.480(4) . ?
N1 C20 1.397(4) . ?
C1 C2 1.521(5) . ?
C2 C3 1.530(5) . ?
C2 C11 1.535(5) . ?
C2 C12 1.530(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.547(4) . ?
C4 C5 1.526(5) . ?
C5 C6 1.375(5) . ?
C5 C10 1.384(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(7) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.501(5) . ?
C13 C14 1.496(5) . ?
C14 C15 1.388(6) . ?
C14 C19 1.384(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.489(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O1' C1' 1.199(4) . ?
O2' H2' 0.8200 . ?
O2' C4' 1.404(4) . ?
O3' C20' 1.210(4) . ?
O4' C13' 1.211(4) . ?
N1' C1' 1.396(4) . ?
N1' C4' 1.489(4) . ?
N1' C20' 1.402(4) . ?
C1' C2' 1.526(5) . ?
C2' C3' 1.533(4) . ?
C2' C11' 1.535(5) . ?
C2' C12' 1.529(5) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C3' C4' 1.542(4) . ?
C4' C5' 1.523(5) . ?
C5' C6' 1.388(5) . ?
C5' C10' 1.380(5) . ?
C6' H6' 0.9300 . ?
C6' C7' 1.372(6) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.374(7) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.384(6) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.385(5) . ?
C10' H10' 0.9300 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C12' C13' 1.495(5) . ?
C13' C14' 1.498(5) . ?
C14' C15' 1.392(6) . ?
C14' C19' 1.386(6) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.370(7) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.367(9) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.367(10) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.390(7) . ?
C19' H19' 0.9300 . ?
C20' C21' 1.494(5) . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?

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
C4 O2 H2 109.5 . . ?
C1 N1 C4 112.8(3) . . ?
C20 N1 C1 126.3(3) . . ?
C20 N1 C4 119.2(3) . . ?
O1 C1 N1 126.4(3) . . ?
O1 C1 C2 125.2(3) . . ?
N1 C1 C2 108.3(3) . . ?
C1 C2 C3 104.0(2) . . ?
C1 C2 C11 106.6(3) . . ?
C1 C2 C12 110.2(3) . . ?
C3 C2 C11 111.8(3) . . ?
C3 C2 C12 115.2(3) . . ?
C12 C2 C11 108.6(3) . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C2 C3 C4 106.0(3) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
O2 C4 N1 110.4(3) . . ?
O2 C4 C3 107.0(2) . . ?
O2 C4 C5 113.1(3) . . ?
N1 C4 C3 102.8(2) . . ?
N1 C4 C5 112.0(3) . . ?
C5 C4 C3 110.9(3) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 C10 118.9(4) . . ?
C10 C5 C4 119.2(3) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C9 120.1(5) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 108.3 . . ?
C2 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 C2 115.8(3) . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
O4 C13 C12 121.4(3) . . ?
O4 C13 C14 119.9(3) . . ?
C14 C13 C12 118.7(3) . . ?
C15 C14 C13 122.3(4) . . ?
C19 C14 C13 118.9(3) . . ?
C19 C14 C15 118.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
O3 C20 N1 118.4(4) . . ?
O3 C20 C21 122.6(3) . . ?
N1 C20 C21 119.0(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4' O2' H2' 109.5 . . ?
C1' N1' C4' 113.0(3) . . ?
C1' N1' C20' 126.7(3) . . ?
C20' N1' C4' 118.9(3) . . ?
O1' C1' N1' 126.5(3) . . ?
O1' C1' C2' 125.2(3) . . ?
N1' C1' C2' 108.2(3) . . ?
C1' C2' C3' 103.8(2) . . ?
C1' C2' C11' 106.7(3) . . ?
C1' C2' C12' 110.2(3) . . ?
C3' C2' C11' 111.3(3) . . ?
C12' C2' C3' 115.4(3) . . ?
C12' C2' C11' 109.0(3) . . ?
C2' C3' H3'A 110.5 . . ?
C2' C3' H3'B 110.5 . . ?
C2' C3' C4' 106.1(3) . . ?
H3'A C3' H3'B 108.7 . . ?
C4' C3' H3'A 110.5 . . ?
C4' C3' H3'B 110.5 . . ?
O2' C4' N1' 109.9(3) . . ?
O2' C4' C3' 108.0(3) . . ?
O2' C4' C5' 112.9(2) . . ?
N1' C4' C3' 102.9(2) . . ?
N1' C4' C5' 111.4(2) . . ?
C5' C4' C3' 111.1(3) . . ?
C6' C5' C4' 119.8(3) . . ?
C10' C5' C4' 121.3(3) . . ?
C10' C5' C6' 118.8(3) . . ?
C5' C6' H6' 119.8 . . ?
C7' C6' C5' 120.3(4) . . ?
C7' C6' H6' 119.8 . . ?
C6' C7' H7' 119.4 . . ?
C6' C7' C8' 121.2(4) . . ?
C8' C7' H7' 119.4 . . ?
C7' C8' H8' 120.6 . . ?
C7' C8' C9' 118.9(4) . . ?
C9' C8' H8' 120.6 . . ?
C8' C9' H9' 119.8 . . ?
C8' C9' C10' 120.3(4) . . ?
C10' C9' H9' 119.8 . . ?
C5' C10' C9' 120.5(3) . . ?
C5' C10' H10' 119.7 . . ?
C9' C10' H10' 119.7 . . ?
C2' C11' H11D 109.5 . . ?
C2' C11' H11E 109.5 . . ?
C2' C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C2' C12' H12C 108.4 . . ?
C2' C12' H12D 108.4 . . ?
H12C C12' H12D 107.4 . . ?
C13' C12' C2' 115.7(3) . . ?
C13' C12' H12C 108.4 . . ?
C13' C12' H12D 108.4 . . ?
O4' C13' C12' 121.6(3) . . ?
O4' C13' C14' 119.2(4) . . ?
C12' C13' C14' 119.1(3) . . ?
C15' C14' C13' 119.0(4) . . ?
C19' C14' C13' 122.5(4) . . ?
C19' C14' C15' 118.3(4) . . ?
C14' C15' H15' 119.3 . . ?
C16' C15' C14' 121.3(5) . . ?
C16' C15' H15' 119.3 . . ?
C15' C16' H16' 120.2 . . ?
C17' C16' C15' 119.5(5) . . ?
C17' C16' H16' 120.2 . . ?
C16' C17' H17' 119.6 . . ?
C18' C17' C16' 120.7(5) . . ?
C18' C17' H17' 119.6 . . ?
C17' C18' H18' 120.0 . . ?
C17' C18' C19' 120.0(6) . . ?
C19' C18' H18' 120.0 . . ?
C14' C19' C18' 120.0(5) . . ?
C14' C19' H19' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
O3' C20' N1' 118.4(3) . . ?
O3' C20' C21' 122.0(3) . . ?
N1' C20' C21' 119.6(3) . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O3' 0.82 2.08 2.850(3) 156.6 1_455 yes
O2' H2' O3 0.82 2.13 2.913(3) 158.4 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -168.8(3) . . . . ?
O1 C1 C2 C11 72.9(4) . . . . ?
O1 C1 C2 C12 -44.8(5) . . . . ?
O2 C4 C5 C6 166.7(3) . . . . ?
O2 C4 C5 C10 -18.8(5) . . . . ?
O4 C13 C14 C15 172.1(4) . . . . ?
O4 C13 C14 C19 -4.7(5) . . . . ?
N1 C1 C2 C3 15.3(3) . . . . ?
N1 C1 C2 C11 -103.0(3) . . . . ?
N1 C1 C2 C12 139.3(3) . . . . ?
N1 C4 C5 C6 41.2(4) . . . . ?
N1 C4 C5 C10 -144.4(4) . . . . ?
C1 N1 C4 O2 99.6(3) . . . . ?
C1 N1 C4 C3 -14.3(3) . . . . ?
C1 N1 C4 C5 -133.4(3) . . . . ?
C1 N1 C20 O3 -164.6(3) . . . . ?
C1 N1 C20 C21 15.5(5) . . . . ?
C1 C2 C3 C4 -23.7(3) . . . . ?
C1 C2 C12 C13 -55.2(4) . . . . ?
C2 C3 C4 O2 -93.2(3) . . . . ?
C2 C3 C4 N1 23.2(3) . . . . ?
C2 C3 C4 C5 143.1(3) . . . . ?
C2 C12 C13 O4 -0.5(5) . . . . ?
C2 C12 C13 C14 177.7(3) . . . . ?
C3 C2 C12 C13 62.0(4) . . . . ?
C3 C4 C5 C6 -73.1(4) . . . . ?
C3 C4 C5 C10 101.3(4) . . . . ?
C4 N1 C1 O1 -176.3(3) . . . . ?
C4 N1 C1 C2 -0.5(4) . . . . ?
C4 N1 C20 O3 -0.1(5) . . . . ?
C4 N1 C20 C21 179.9(3) . . . . ?
C4 C5 C6 C7 174.8(4) . . . . ?
C4 C5 C10 C9 -174.7(5) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C6 C5 C10 C9 -0.1(7) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C8 C9 C10 C5 0.3(9) . . . . ?
C10 C5 C6 C7 0.4(6) . . . . ?
C11 C2 C3 C4 90.9(3) . . . . ?
C11 C2 C12 C13 -171.7(3) . . . . ?
C12 C2 C3 C4 -144.4(3) . . . . ?
C12 C13 C14 C15 -6.1(5) . . . . ?
C12 C13 C14 C19 177.1(4) . . . . ?
C13 C14 C15 C16 -175.5(5) . . . . ?
C13 C14 C19 C18 175.0(4) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C14 C19 C18 -1.9(7) . . . . ?
C15 C16 C17 C18 -1.8(10) . . . . ?
C16 C17 C18 C19 1.3(9) . . . . ?
C17 C18 C19 C14 0.6(8) . . . . ?
C19 C14 C15 C16 1.4(7) . . . . ?
C20 N1 C1 O1 -11.1(5) . . . . ?
C20 N1 C1 C2 164.7(3) . . . . ?
C20 N1 C4 O2 -66.8(3) . . . . ?
C20 N1 C4 C3 179.3(3) . . . . ?
C20 N1 C4 C5 60.2(4) . . . . ?
O1' C1' C2' C3' 165.8(3) . . . . ?
O1' C1' C2' C11' -76.5(4) . . . . ?
O1' C1' C2' C12' 41.6(5) . . . . ?
O2' C4' C5' C6' 15.7(5) . . . . ?
O2' C4' C5' C10' -168.0(3) . . . . ?
O4' C13' C14' C15' 15.5(6) . . . . ?
O4' C13' C14' C19' -160.0(5) . . . . ?
N1' C1' C2' C3' -17.3(3) . . . . ?
N1' C1' C2' C11' 100.4(3) . . . . ?
N1' C1' C2' C12' -141.4(3) . . . . ?
N1' C4' C5' C6' 140.0(3) . . . . ?
N1' C4' C5' C10' -43.8(4) . . . . ?
C1' N1' C4' O2' -102.8(3) . . . . ?
C1' N1' C4' C3' 12.2(3) . . . . ?
C1' N1' C4' C5' 131.3(3) . . . . ?
C1' N1' C20' O3' 166.3(3) . . . . ?
C1' N1' C20' C21' -13.0(5) . . . . ?
C1' C2' C3' C4' 24.4(3) . . . . ?
C1' C2' C12' C13' 54.8(4) . . . . ?
C2' C3' C4' O2' 93.9(3) . . . . ?
C2' C3' C4' N1' -22.4(3) . . . . ?
C2' C3' C4' C5' -141.8(3) . . . . ?
C2' C12' C13' O4' 4.5(6) . . . . ?
C2' C12' C13' C14' -172.7(3) . . . . ?
C3' C2' C12' C13' -62.3(4) . . . . ?
C3' C4' C5' C6' -105.8(4) . . . . ?
C3' C4' C5' C10' 70.4(4) . . . . ?
C4' N1' C1' O1' -179.9(3) . . . . ?
C4' N1' C1' C2' 3.2(4) . . . . ?
C4' N1' C20' O3' 0.6(5) . . . . ?
C4' N1' C20' C21' -178.6(3) . . . . ?
C4' C5' C6' C7' 176.9(4) . . . . ?
C4' C5' C10' C9' -176.1(3) . . . . ?
C5' C6' C7' C8' -1.3(7) . . . . ?
C6' C5' C10' C9' 0.1(6) . . . . ?
C6' C7' C8' C9' 1.2(8) . . . . ?
C7' C8' C9' C10' -0.4(7) . . . . ?
C8' C9' C10' C5' -0.2(6) . . . . ?
C10' C5' C6' C7' 0.6(6) . . . . ?
C11' C2' C3' C4' -90.1(3) . . . . ?
C11' C2' C12' C13' 171.6(3) . . . . ?
C12' C2' C3' C4' 145.0(3) . . . . ?
C12' C13' C14' C15' -167.3(4) . . . . ?
C12' C13' C14' C19' 17.2(6) . . . . ?
C13' C14' C15' C16' -174.9(4) . . . . ?
C13' C14' C19' C18' 173.1(6) . . . . ?
C14' C15' C16' C17' 1.1(8) . . . . ?
C15' C14' C19' C18' -2.4(8) . . . . ?
C15' C16' C17' C18' -1.4(11) . . . . ?
C16' C17' C18' C19' -0.2(12) . . . . ?
C17' C18' C19' C14' 2.1(11) . . . . ?
C19' C14' C15' C16' 0.9(7) . . . . ?
C20' N1' C1' O1' 13.7(5) . . . . ?
C20' N1' C1' C2' -163.2(3) . . . . ?
C20' N1' C4' O2' 64.8(3) . . . . ?
C20' N1' C4' C3' 179.7(3) . . . . ?
C20' N1' C4' C5' -61.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.006
_oxdiff_exptl_absorpt_empirical_full_min 0.833
