# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_yuanmeng-dchsh_0706-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2329982'
loop_
_audit_author_name
_audit_author_address
'ze xuan zhang'
;Lanzhou University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H30 N2 O2'
_chemical_formula_sum            'C21 H30 N2 O2'
_chemical_formula_weight         342.47
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8751(2)
_cell_length_b                   9.2837(2)
_cell_length_c                   14.3774(4)
_cell_angle_alpha                73.689(2)
_cell_angle_beta                 78.406(3)
_cell_angle_gamma                84.583(2)
_cell_volume                     987.44(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14221
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.9330
_cell_measurement_theta_min      3.2320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27247
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.273
_diffrn_reflns_theta_min         3.258
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00  88.00   0.50    0.05    --   45.17-153.00 162.00   60
  2  ω     40.00 131.00   0.50    0.06    --  109.64-153.00 162.00  182
  3  ω     47.00 111.00   0.50    0.06    --  109.64-125.00   0.00  128
  4  ω     41.00 109.00   0.50    0.06    --  109.64-121.00 -38.00  136
  5  ω     51.00 104.00   0.50    0.06    --  109.64-125.00-120.00  106
  6  ω     17.00  53.00   0.50    0.05    --   45.17-121.00 -38.00   72
  7  ω     67.00  93.00   0.50    0.06    --  109.64 -94.00 150.00   52
  8  ω     36.00  68.00   0.50    0.06    --  109.64 -61.00 150.00   64
  9  ω     40.00  70.00   0.50    0.06    --  109.64 -77.00 120.00   60
 10  ω     36.00  63.00   0.50    0.06    --  109.64 -61.00 120.00   54
 11  ω     44.00  70.00   0.50    0.06    --  109.64 -77.00 -60.00   52
 12  ω     77.00 103.00   0.50    0.06    --  109.64 -77.00 -60.00   52
 13  ω     43.00  68.00   0.50    0.06    --  109.64 -61.00-150.00   50
 14  ω     71.00  97.00   0.50    0.05    --   45.17 153.00-156.00   52
 15  ω    -15.00  16.00   0.50    0.05    --   20.00  95.00 175.15   62
 16  ω    120.00 145.00   0.50    0.06    --  109.64 121.00  44.00   50
 17  ω     86.00 111.00   0.50    0.06    --  109.64 153.00-156.00   50
 18  ω     98.00 124.00   0.50    0.05    --   56.00  78.00 -16.23   52
 19  ω     70.00  95.00   0.50    0.05    --   56.00  76.00-132.58   50
 20  ω     32.00  59.00   0.50    0.05    --   56.00  78.00 -16.23   54
 21  ω     31.00  57.00   0.50    0.05    --   56.00  76.00-132.58   52
 22  ω     43.00  69.00   0.50    0.05    --   68.00  78.00  38.89   52
 23  ω     45.00  71.00   0.50    0.05    --   68.00  76.00  98.17   52
 24  ω     33.00  59.00   0.50    0.05    --   60.00  78.00 141.76   52
 25  ω     37.00  69.00   0.50    0.05    --   64.00  78.00 172.84   64
 26  ω     36.00  64.00   0.50    0.05    --   60.00  74.00  84.36   56
 27  ω     38.00  66.00   0.50    0.05    --   64.00  74.00  27.03   56
 28  ω     34.00  59.00   0.50    0.05    --   56.00  75.00 -43.18   50
 29  ω     37.00  63.00   0.50    0.05    --   60.00  74.00 -71.28   52
 30  ω     49.00  75.00   0.50    0.05    --   72.00  75.00-130.07   52
 31  ω    105.00 130.00   0.50    0.05    --   56.00  76.00-132.58   50
 32  ω     28.00  64.00   0.50    0.05    --   45.17  37.00 -60.00   72
 33  ω     18.00  47.00   0.50    0.05    --   45.17  77.00 -90.00   58
 34  ω     80.00 105.00   0.50    0.05    --   45.17  77.00 -90.00   50
 35  ω     19.00  44.00   0.50    0.05    --   45.17  77.00  30.00   50
 36  ω     19.00  45.00   0.50    0.05    --   45.17  77.00 150.00   52
 37  ω     57.00  84.00   0.50    0.05    --   45.17  77.00 150.00   54
 38  ω     64.00  90.00   0.50    0.05    --   45.17  37.00  90.00   52
 39  ω     27.00  61.00   0.50    0.05    --   45.17  37.00  90.00   68
 40  ω    -39.00 -13.00   0.50    0.05    --  -44.00 -87.00-177.96   52
 41  ω    -40.00 -14.00   0.50    0.05    --  -44.00 -88.00 -74.97   52
 42  ω    -41.00 -16.00   0.50    0.05    --  -48.00 -90.00  28.74   50
 43  ω    -41.00 -16.00   0.50    0.05    --  -48.00 -89.00  67.75   50
 44  ω   -116.00 -79.00   0.50    0.05    --  -45.17-153.00 162.00   74
 45  ω    -70.00 -44.00   0.50    0.05    --  -72.00 -78.00  99.39   52
 46  ω    -70.00 -45.00   0.50    0.05    --  -72.00 -77.00 -77.52   50
 47  ω    -86.00 -61.00   0.50    0.06    --  -88.00 -77.00-117.81   50
 48  ω   -100.00 -71.00   0.50    0.06    --  -96.00 -77.00-106.49   58
 49  ω   -105.00 -65.00   0.50    0.06    --  -92.00 -77.00-160.73   80
 50  ω   -165.00-116.00   0.50    0.06    --  -92.00 -77.00-160.73   98
 51  ω   -168.00-107.00   0.50    0.06    --  -96.00 -77.00-106.49  122
 52  ω   -157.00 -73.00   0.50    0.06    -- -100.00 -76.00-143.01  168
 53  ω   -107.00 -73.00   0.50    0.06    -- -100.00 -77.00 -60.00   68
 54  ω    -68.00 -37.00   0.50    0.05    --  -64.00 -76.00-172.87   62
 55  ω   -103.00 -75.00   0.50    0.06    -- -100.00 -76.00 -17.68   56
 56  ω   -164.00 -73.00   0.50    0.06    -- -100.00 -77.00  60.00  182
 57  ω   -141.00 -73.00   0.50    0.06    -- -100.00 -77.00 120.00  136
 58  ω    -99.00 -70.00   0.50    0.06    --  -96.00 -74.00 173.70   58
 59  ω    -92.00 -66.00   0.50    0.06    --  -92.00 -75.00 157.75   52
 60  ω    -83.00 -57.00   0.50    0.06    --  -84.00 -76.00 127.61   52
 61  ω    -79.00 -53.00   0.50    0.06    --  -80.00 -76.00  69.80   52
 62  ω    -88.00 -62.00   0.50    0.06    --  -88.00 -74.00  16.61   52
 63  ω    -84.00 -58.00   0.50    0.06    --  -84.00 -74.00  18.34   52
 64  ω    -81.00 -46.00   0.50    0.05    --  -72.00 -74.00 127.32   70
 65  ω    -87.00 -58.00   0.50    0.06    --  -84.00 -74.00 -32.63   58
 66  ω    -97.00 -50.00   0.50    0.05    --  -76.00 -75.00-169.48   94
 67  ω   -112.00 -74.00   0.50    0.06    -- -100.00 -74.00-131.14   76
 68  ω   -171.00-122.00   0.50    0.06    -- -100.00 -74.00-131.14   98
 69  ω   -173.00 -76.00   0.50    0.06    -- -100.00 -73.00 -31.08  194
 70  ω    -89.00 -63.00   0.50    0.06    --  -88.00 -72.00-118.89   52
 71  ω    -77.00 -51.00   0.50    0.05    --  -76.00 -73.00 -96.02   52
 72  ω    -80.00 -55.00   0.50    0.06    --  -80.00 -71.00-157.10   50
 73  ω    -90.00 -56.00   0.50    0.06    --  -80.00 -72.00 -51.88   68
 74  ω    -91.00 -59.00   0.50    0.06    --  -84.00 -71.00  -3.54   64
 75  ω    -88.00 -63.00   0.50    0.06    --  -88.00 -72.00  42.25   50
 76  ω    -86.00 -60.00   0.50    0.06    --  -84.00 -73.00  59.57   52
 77  ω   -157.00 -97.00   0.50    0.06    --  -84.00 -71.00  -3.54  120
 78  ω   -159.00-128.00   0.50    0.06    -- -100.00 -71.00  76.65   62
 79  ω   -123.00 -83.00   0.50    0.06    -- -100.00 -71.00  76.65   80
 80  ω   -139.00 -67.00   0.50    0.06    --  -92.00 -71.00 122.47  144
 81  ω   -158.00-109.00   0.50    0.06    --  -96.00 -74.00 173.70   98
 82  ω    -80.00 -44.00   0.50    0.05    --  -68.00 -70.00 137.38   72
 83  ω    -69.00 -43.00   0.50    0.05    --  -68.00 -71.00  33.04   52
 84  ω   -107.00 -76.00   0.50    0.06    -- -100.00 -69.00  39.57   62
 85  ω   -149.00-121.00   0.50    0.06    -- -100.00 -69.00  39.57   56
 86  ω   -151.00 -79.00   0.50    0.06    -- -100.00 -67.00   3.94  144
 87  ω   -101.00 -76.00   0.50    0.06    -- -100.00 -69.00 -50.42   50
 88  ω    -78.00 -42.00   0.50    0.05    --  -64.00 -67.00 -56.39   72
 89  ω    -72.00 -40.00   0.50    0.05    --  -64.00 -70.00-152.96   64
 90  ω    -88.00 -62.00   0.50    0.06    --  -84.00 -66.00-120.77   52
 91  ω    -90.00 -57.00   0.50    0.06    --  -80.00 -66.00 -78.48   66
 92  ω   -136.00-109.00   0.50    0.06    --  -80.00 -66.00 -78.48   54
 93  ω   -166.00 -77.00   0.50    0.06    -- -100.00 -66.00 -10.38  178
 94  ω   -162.00 -70.00   0.50    0.06    --  -92.00 -65.00  88.49  184
 95  ω   -168.00 -79.00   0.50    0.06    -- -100.00 -67.00 146.89  178
 96  ω   -107.00 -70.00   0.50    0.06    --  -92.00 -65.00 171.27   74
 97  ω    -99.00 -63.00   0.50    0.06    --  -84.00 -62.00 122.15   72
 98  ω    -66.00 -27.00   0.50    0.05    --  -45.17 -57.00  60.00   78
 99  ω   -117.00 -68.00   0.50    0.05    --  -45.17 -57.00  60.00   98
100  ω    -97.00 -62.00   0.50    0.06    --  -84.00 -64.00-106.55   70
101  ω   -156.00 -78.00   0.50    0.06    -- -100.00 -64.00 -93.19  156
102  ω   -144.00 -85.00   0.50    0.06    -- -100.00-121.00 -38.00  118
103  ω   -137.00-112.00   0.50    0.06    -- -100.00-153.00 162.00   50
104  ω    -54.00 -27.00   0.50    0.06    -- -100.00  45.00 -90.00   54
105  ω    -53.00 -28.00   0.50    0.06    -- -100.00  61.00 -90.00   50
106  ω    -54.00 -25.00   0.50    0.06    -- -100.00  45.00  60.00   58
107  ω    -54.00 -25.00   0.50    0.06    -- -100.00  45.00  90.00   58
108  ω    -91.00 -24.00   0.50    0.05    --  -45.17 121.00  44.00  134
109  ω   -109.00 -52.00   0.50    0.06    -- -100.00 125.00   0.00  114
110  ω   -104.00 -72.00   0.50    0.05    --  -45.17 153.00-156.00   64
111  ω   -112.00 -49.00   0.50    0.06    -- -100.00 125.00-180.00  126
112  ω   -107.00 -82.00   0.50    0.06    -- -100.00 153.00-156.00   50
113  ω    -64.00 -38.00   0.50    0.06    -- -100.00 153.00-156.00   52
114  ω   -109.00 -68.00   0.50    0.06    -- -100.00 121.00  44.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323082000
_diffrn_orient_matrix_UB_12      0.0268635000
_diffrn_orient_matrix_UB_13      -0.1127375000
_diffrn_orient_matrix_UB_21      0.1917907000
_diffrn_orient_matrix_UB_22      0.0286326000
_diffrn_orient_matrix_UB_23      -0.0055889000
_diffrn_orient_matrix_UB_31      0.0460201000
_diffrn_orient_matrix_UB_32      -0.1685297000
_diffrn_orient_matrix_UB_33      0.0123885000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3406
_reflns_number_total             3875
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.061
_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)+(0.0720P)²+1.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1881
_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
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C16(H16A,H16B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C14(H14), C18(H18), C21(H21)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.1987(2) 0.69155(19) 0.77508(14) 0.0417(4) Uani 1 1 d . . . . .
O2 O 0.2562(2) 0.46311(19) 0.76358(16) 0.0488(5) Uani 1 1 d . . . . .
N1 N 0.7559(2) 0.4912(2) 0.75709(15) 0.0331(4) Uani 1 1 d . . . . .
N2 N 0.3061(2) 0.5903(2) 0.75721(15) 0.0340(4) Uani 1 1 d . . . . .
C1 C 0.4825(3) 0.6159(2) 0.72926(17) 0.0324(5) Uani 1 1 d . . . . .
C2 C 0.8702(4) 0.9423(3) 0.7694(3) 0.0591(9) Uani 1 1 d . . . . .
H2A H 0.939762 1.031829 0.747141 0.089 Uiso 1 1 calc R U . . .
H2B H 0.935142 0.858001 0.806690 0.089 Uiso 1 1 calc R U . . .
H2C H 0.761458 0.962179 0.811650 0.089 Uiso 1 1 calc R U . . .
C3 C 0.2895(4) 1.0962(3) 0.5958(2) 0.0500(7) Uani 1 1 d . . . . .
H3 H 0.244153 1.134613 0.536776 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5513(3) 0.7554(3) 0.71259(17) 0.0328(5) Uani 1 1 d . . . . .
C5 C 0.7973(8) 0.4561(5) 0.9624(3) 0.1010(16) Uani 1 1 d . . . . .
H5A H 0.765910 0.431259 1.034383 0.151 Uiso 1 1 calc R U . . .
H5B H 0.724039 0.541540 0.933331 0.151 Uiso 1 1 calc R U . . .
H5C H 0.919339 0.482369 0.941904 0.151 Uiso 1 1 calc R U . . .
C6 C 0.6006(3) 0.4833(3) 0.71551(18) 0.0333(5) Uani 1 1 d . . . . .
H6 H 0.540153 0.388919 0.753836 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8299(3) 0.9030(3) 0.6803(2) 0.0487(7) Uani 1 1 d . . . . .
H7A H 0.760320 0.987091 0.644613 0.058 Uiso 1 1 calc R U . . .
H7B H 0.940246 0.892247 0.635074 0.058 Uiso 1 1 calc R U . . .
C8 C 0.8213(3) 0.6242(3) 0.73980(19) 0.0367(5) Uani 1 1 d . . . . .
H8 H 0.935737 0.627405 0.750747 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8807(5) 0.1854(5) 0.9745(3) 0.0778(11) Uani 1 1 d . . . . .
H9A H 0.864501 0.099232 0.950898 0.117 Uiso 1 1 calc R U . . .
H9B H 0.845047 0.160114 1.046349 0.117 Uiso 1 1 calc R U . . .
H9C H 1.003206 0.210425 0.956551 0.117 Uiso 1 1 calc R U . . .
C10 C 0.4450(3) 0.8997(3) 0.69878(18) 0.0348(5) Uani 1 1 d . . . . .
C11 C 0.8343(3) 0.3552(3) 0.81564(18) 0.0381(5) Uani 1 1 d . . . . .
H11A H 0.961525 0.365157 0.802153 0.046 Uiso 1 1 calc R U . . .
H11B H 0.811130 0.268537 0.793249 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7321(3) 0.7598(3) 0.70647(19) 0.0371(5) Uani 1 1 d . . . . .
C13 C 0.2693(4) 1.1793(3) 0.6633(2) 0.0477(7) Uani 1 1 d . . . . .
H13 H 0.211948 1.275682 0.650356 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4212(3) 0.9837(3) 0.76721(19) 0.0377(5) Uani 1 1 d . . . . .
H14 H 0.466053 0.945861 0.826430 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7700(4) 0.3205(4) 0.9272(2) 0.0551(8) Uani 1 1 d . . . . .
C16 C 0.7711(4) 0.3472(3) 0.5905(2) 0.0430(6) Uani 1 1 d . . . . .
H16A H 0.878382 0.347291 0.616460 0.052 Uiso 1 1 calc R U . . .
H16B H 0.711630 0.253448 0.628080 0.052 Uiso 1 1 calc R U . . .
C17 C 0.8199(5) 0.3479(4) 0.4827(2) 0.0604(8) Uani 1 1 d . . . . .
H17A H 0.879692 0.440038 0.444951 0.091 Uiso 1 1 calc R U . . .
H17B H 0.714722 0.343581 0.457071 0.091 Uiso 1 1 calc R U . . .
H17C H 0.896868 0.260447 0.476388 0.091 Uiso 1 1 calc R U . . .
C18 C 0.3760(3) 0.9563(3) 0.61363(19) 0.0422(6) Uani 1 1 d . . . . .
H18 H 0.387866 0.899072 0.567144 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5807(5) 0.2831(5) 0.9541(3) 0.0927(15) Uani 1 1 d . . . . .
H19A H 0.511515 0.367892 0.920528 0.139 Uiso 1 1 calc R U . . .
H19B H 0.542479 0.263367 1.025542 0.139 Uiso 1 1 calc R U . . .
H19C H 0.565258 0.193723 0.933586 0.139 Uiso 1 1 calc R U . . .
C20 C 0.6537(3) 0.4808(3) 0.60744(19) 0.0395(6) Uani 1 1 d . . . . .
H20A H 0.547366 0.480944 0.580552 0.047 Uiso 1 1 calc R U . . .
H20B H 0.713890 0.574200 0.569837 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3325(3) 1.1222(3) 0.7495(2) 0.0433(6) Uani 1 1 d . . . . .
H21 H 0.315394 1.177966 0.797110 0.052 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 N2 1.251(2) . ?
O2 N2 1.253(3) . ?
N1 C6 1.481(3) . ?
N1 C8 1.322(3) . ?
N1 C11 1.466(3) . ?
N2 C1 1.390(3) . ?
C1 C4 1.391(3) . ?
C1 C6 1.505(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C7 1.524(4) . ?
C3 H3 0.9500 . ?
C3 C13 1.378(4) . ?
C3 C18 1.390(4) . ?
C4 C10 1.497(3) . ?
C4 C12 1.412(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C15 1.529(5) . ?
C6 H6 1.0000 . ?
C6 C20 1.532(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C12 1.516(3) . ?
C8 H8 0.9500 . ?
C8 C12 1.392(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C15 1.533(4) . ?
C10 C14 1.393(3) . ?
C10 C18 1.387(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C15 1.531(4) . ?
C13 H13 0.9500 . ?
C13 C21 1.377(4) . ?
C14 H14 0.9500 . ?
C14 C21 1.387(3) . ?
C15 C19 1.511(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.519(4) . ?
C16 C20 1.522(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?

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
C8 N1 C6 118.04(19) . . ?
C8 N1 C11 121.2(2) . . ?
C11 N1 C6 120.77(18) . . ?
O1 N2 O2 120.34(19) . . ?
O1 N2 C1 121.16(18) . . ?
O2 N2 C1 118.50(19) . . ?
N2 C1 C4 123.5(2) . . ?
N2 C1 C6 116.48(19) . . ?
C4 C1 C6 120.0(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C2 H2A 109.5 . . ?
C7 C2 H2B 109.5 . . ?
C7 C2 H2C 109.5 . . ?
C13 C3 H3 119.8 . . ?
C13 C3 C18 120.3(3) . . ?
C18 C3 H3 119.8 . . ?
C1 C4 C10 123.6(2) . . ?
C1 C4 C12 117.6(2) . . ?
C12 C4 C10 118.9(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C5 H5A 109.5 . . ?
C15 C5 H5B 109.5 . . ?
C15 C5 H5C 109.5 . . ?
N1 C6 C1 106.83(18) . . ?
N1 C6 H6 108.8 . . ?
N1 C6 C20 110.26(19) . . ?
C1 C6 H6 108.8 . . ?
C1 C6 C20 113.13(19) . . ?
C20 C6 H6 108.8 . . ?
C2 C7 H7A 108.8 . . ?
C2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C12 C7 C2 113.6(3) . . ?
C12 C7 H7A 108.8 . . ?
C12 C7 H7B 108.8 . . ?
N1 C8 H8 118.1 . . ?
N1 C8 C12 123.8(2) . . ?
C12 C8 H8 118.1 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C9 H9A 109.5 . . ?
C15 C9 H9B 109.5 . . ?
C15 C9 H9C 109.5 . . ?
C14 C10 C4 121.5(2) . . ?
C18 C10 C4 119.8(2) . . ?
C18 C10 C14 118.7(2) . . ?
N1 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
N1 C11 C15 115.1(2) . . ?
H11A C11 H11B 107.5 . . ?
C15 C11 H11A 108.5 . . ?
C15 C11 H11B 108.5 . . ?
C4 C12 C7 124.3(2) . . ?
C8 C12 C4 117.3(2) . . ?
C8 C12 C7 117.8(2) . . ?
C3 C13 H13 120.1 . . ?
C21 C13 C3 119.7(2) . . ?
C21 C13 H13 120.1 . . ?
C10 C14 H14 119.8 . . ?
C21 C14 C10 120.5(2) . . ?
C21 C14 H14 119.8 . . ?
C5 C15 C9 109.7(3) . . ?
C5 C15 C11 109.2(3) . . ?
C11 C15 C9 106.6(2) . . ?
C19 C15 C5 110.1(3) . . ?
C19 C15 C9 110.0(3) . . ?
C19 C15 C11 111.2(3) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C17 C16 C20 113.3(2) . . ?
C20 C16 H16A 108.9 . . ?
C20 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 H18 119.8 . . ?
C10 C18 C3 120.5(2) . . ?
C10 C18 H18 119.8 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C20 H20A 108.6 . . ?
C6 C20 H20B 108.6 . . ?
C16 C20 C6 114.8(2) . . ?
C16 C20 H20A 108.6 . . ?
C16 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C13 C21 C14 120.3(2) . . ?
C13 C21 H21 119.9 . . ?
C14 C21 H21 119.9 . . ?

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 N2 C1 C4 -4.5(4) . . . . ?
O1 N2 C1 C6 176.5(2) . . . . ?
O2 N2 C1 C4 175.0(2) . . . . ?
O2 N2 C1 C6 -4.0(3) . . . . ?
N1 C6 C20 C16 61.3(3) . . . . ?
N1 C8 C12 C4 14.5(4) . . . . ?
N1 C8 C12 C7 -174.1(2) . . . . ?
N1 C11 C15 C5 -55.7(4) . . . . ?
N1 C11 C15 C9 -174.2(3) . . . . ?
N1 C11 C15 C19 65.9(4) . . . . ?
N2 C1 C4 C10 -15.3(4) . . . . ?
N2 C1 C4 C12 166.1(2) . . . . ?
N2 C1 C6 N1 -139.8(2) . . . . ?
N2 C1 C6 C20 98.7(2) . . . . ?
C1 C4 C10 C14 113.6(3) . . . . ?
C1 C4 C10 C18 -70.0(3) . . . . ?
C1 C4 C12 C7 174.7(2) . . . . ?
C1 C4 C12 C8 -14.6(3) . . . . ?
C1 C6 C20 C16 -179.2(2) . . . . ?
C2 C7 C12 C4 100.0(3) . . . . ?
C2 C7 C12 C8 -70.7(3) . . . . ?
C3 C13 C21 C14 2.1(4) . . . . ?
C4 C1 C6 N1 41.2(3) . . . . ?
C4 C1 C6 C20 -80.3(3) . . . . ?
C4 C10 C14 C21 175.4(2) . . . . ?
C4 C10 C18 C3 -174.5(2) . . . . ?
C6 N1 C8 C12 16.3(4) . . . . ?
C6 N1 C11 C15 -93.1(3) . . . . ?
C6 C1 C4 C10 163.6(2) . . . . ?
C6 C1 C4 C12 -15.0(3) . . . . ?
C8 N1 C6 C1 -41.2(3) . . . . ?
C8 N1 C6 C20 82.1(3) . . . . ?
C8 N1 C11 C15 86.9(3) . . . . ?
C10 C4 C12 C7 -4.0(4) . . . . ?
C10 C4 C12 C8 166.8(2) . . . . ?
C10 C14 C21 C13 -1.0(4) . . . . ?
C11 N1 C6 C1 138.7(2) . . . . ?
C11 N1 C6 C20 -97.9(2) . . . . ?
C11 N1 C8 C12 -163.7(2) . . . . ?
C12 C4 C10 C14 -67.8(3) . . . . ?
C12 C4 C10 C18 108.6(3) . . . . ?
C13 C3 C18 C10 -0.9(4) . . . . ?
C14 C10 C18 C3 1.9(4) . . . . ?
C17 C16 C20 C6 179.6(2) . . . . ?
C18 C3 C13 C21 -1.1(4) . . . . ?
C18 C10 C14 C21 -1.0(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 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# 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_yuanmeng-dchsh_0725_auto
_database_code_depnum_ccdc_archive 'CCDC 2419313'
loop_
_audit_author_name
_audit_author_address
'Zhi-Hong Du'
;Shihezi University
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-07-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H43 N5 O4, H2 O'
_chemical_formula_sum            'C23 H45 N5 O5'
_chemical_formula_weight         471.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3017(2)
_cell_length_b                   10.6010(2)
_cell_length_c                   27.7102(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2732.43(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12176
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.3600
_cell_measurement_theta_min      3.1980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.471
_diffrn_reflns_theta_min         3.190
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  77.00   0.50    0.05    --   46.68-105.00  43.00  146
  2  ω     37.00  67.00   0.50    0.05    --  104.76 -94.00 -90.00   60
  3  ω     79.00 105.00   0.50    0.05    --  104.76 -94.00 -90.00   52
  4  ω     38.00  87.00   0.50    0.05    --  104.76-105.00  43.00   98
  5  ω     35.00  94.00   0.50    0.05    --  104.76 -77.00 150.00  118
  6  ω    -28.00  -1.00   0.50    0.05    --   46.68 -19.00 150.00   54
  7  ω   -168.00 -89.00   0.50    0.05    -- -102.00 -45.00  90.00  158
  8  ω   -162.00 -89.00   0.50    0.05    -- -102.00 -33.00-110.00  146
  9  ω   -175.00-132.00   0.50    0.05    -- -102.00 -15.00 150.00   86
 10  ω   -113.00 -88.00   0.50    0.05    -- -102.00 -15.00 150.00   50
 11  ω    -66.00 -40.00   0.50    0.05    -- -102.00  61.00 150.00   52
 12  ω    -38.00  11.00   0.50    0.05    --  -46.68  37.00 150.00   98
 13  ω    -69.00 -31.00   0.50    0.05    -- -102.00  61.00  90.00   76
 14  ω    -60.00 -32.00   0.50    0.05    -- -102.00  61.00  30.00   56
 15  ω    -37.00  26.00   0.50    0.05    --  -46.68  37.00 -90.00  126
 16  ω   -103.00 -60.00   0.50    0.05    -- -102.00  97.00-116.00   86
 17  ω   -108.00 -32.00   0.50    0.05    -- -102.00 125.00 -60.00  152
 18  ω   -105.00 -64.00   0.50    0.05    -- -102.00 105.00 143.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105122000
_diffrn_orient_matrix_UB_12      -0.0531768000
_diffrn_orient_matrix_UB_13      0.0516234000
_diffrn_orient_matrix_UB_21      0.1596668000
_diffrn_orient_matrix_UB_22      0.0317456000
_diffrn_orient_matrix_UB_23      0.0084317000
_diffrn_orient_matrix_UB_31      -0.0428744000
_diffrn_orient_matrix_UB_32      0.1314432000
_diffrn_orient_matrix_UB_33      0.0188292000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                5006
_reflns_number_total             5422
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1964 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.071
_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)+(0.0579P)²+0.1442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C14(H14), C16(H16)
2.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C22(H22A,H22B)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.56786(15) 0.42116(12) 0.40961(5) 0.0308(3) Uani 1 1 d . . . . .
O2 O 0.39662(19) 0.76295(14) 0.28958(6) 0.0410(4) Uani 1 1 d . . . . .
O3 O 0.75292(17) 0.89714(13) 0.37680(7) 0.0400(4) Uani 1 1 d . . . . .
O5 O 0.17516(16) 0.41974(15) 0.35612(6) 0.0409(4) Uani 1 1 d . . . . .
N1 N 0.49664(19) 0.64902(15) 0.34964(6) 0.0277(4) Uani 1 1 d . . . . .
H1 H 0.509(3) 0.576(2) 0.3634(9) 0.030(6) Uiso 1 1 d . . . . .
N2 N 0.8422(2) 0.38348(19) 0.36865(7) 0.0343(4) Uani 1 1 d . . . . .
H2A H 0.934(3) 0.369(3) 0.3689(10) 0.041 Uiso 1 1 d . U . . .
H2B H 0.827(3) 0.463(3) 0.3845(10) 0.041 Uiso 1 1 d . U . . .
N3 N 0.77600(19) 0.72348(16) 0.32949(7) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.730(3) 0.656(3) 0.3178(10) 0.040(7) Uiso 1 1 d . . . . .
N4 N 0.38471(19) 0.42750(16) 0.31482(6) 0.0264(4) Uani 1 1 d . . . . .
H4 H 0.466(3) 0.401(2) 0.3110(9) 0.026(6) Uiso 1 1 d . . . . .
N5 N 0.50688(18) 0.24151(15) 0.37175(6) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.2966(2) 0.37955(18) 0.34845(8) 0.0274(4) Uani 1 1 d . . . . .
C2 C 0.4035(3) 0.7120(2) 0.45152(9) 0.0418(6) Uani 1 1 d . . . . .
H2 H 0.355869 0.641209 0.433800 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8238(3) 0.3560(2) 0.47697(8) 0.0385(5) Uani 1 1 d . . . . .
H3A H 0.896048 0.415130 0.464701 0.058 Uiso 1 1 calc R U . . .
H3B H 0.851433 0.327740 0.509348 0.058 Uiso 1 1 calc R U . . .
H3C H 0.730099 0.397994 0.478459 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4174(2) 0.66067(19) 0.30965(8) 0.0284(4) Uani 1 1 d . . . . .
C5 C 0.9206(3) 0.8749(3) 0.28291(12) 0.0583(8) Uani 1 1 d . . . . .
H5A H 0.849785 0.870990 0.256773 0.087 Uiso 1 1 calc R U . . .
H5B H 1.016233 0.890579 0.269319 0.087 Uiso 1 1 calc R U . . .
H5C H 0.895312 0.943454 0.305077 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3509(2) 0.54182(19) 0.28910(8) 0.0308(4) Uani 1 1 d . . . . .
H6A H 0.245104 0.552295 0.288692 0.037 Uiso 1 1 calc R U . . .
H6B H 0.383031 0.532321 0.255243 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7108(3) 0.1438(2) 0.46415(8) 0.0376(5) Uani 1 1 d . . . . .
H7A H 0.614941 0.181185 0.467511 0.056 Uiso 1 1 calc R U . . .
H7B H 0.745433 0.116539 0.495883 0.056 Uiso 1 1 calc R U . . .
H7C H 0.705692 0.070886 0.442476 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7045(2) 0.79843(18) 0.36006(8) 0.0302(4) Uani 1 1 d . . . . .
C9 C 0.9631(3) 0.1813(2) 0.43861(9) 0.0403(5) Uani 1 1 d . . . . .
H9A H 0.958053 0.109992 0.416178 0.060 Uiso 1 1 calc R U . . .
H9B H 0.994794 0.151408 0.470328 0.060 Uiso 1 1 calc R U . . .
H9C H 1.031575 0.243849 0.426371 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6049(2) 0.31937(18) 0.39163(7) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.4182(4) 0.6741(3) 0.50444(11) 0.0606(7) Uani 1 1 d . . . . .
H11A H 0.481802 0.600731 0.507047 0.091 Uiso 1 1 calc R U . . .
H11B H 0.323313 0.652790 0.517453 0.091 Uiso 1 1 calc R U . . .
H11C H 0.458974 0.744572 0.522810 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7630(2) 0.28020(18) 0.39174(7) 0.0282(4) Uani 1 1 d . . . . .
H12 H 0.772298 0.204284 0.370549 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2828(3) 0.14378(19) 0.36013(9) 0.0360(5) Uani 1 1 d . . . . .
H13A H 0.272474 0.083482 0.387196 0.043 Uiso 1 1 calc R U . . .
H13B H 0.187027 0.159402 0.345709 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5537(2) 0.75742(18) 0.37564(8) 0.0293(4) Uani 1 1 d . . . . .
H14 H 0.487484 0.829966 0.369493 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3886(3) 0.0947(2) 0.32242(10) 0.0391(5) Uani 1 1 d . . . . .
H15A H 0.376615 0.002841 0.317349 0.047 Uiso 1 1 calc R U . . .
H15B H 0.375868 0.138748 0.291215 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3526(2) 0.26748(19) 0.37707(7) 0.0278(4) Uani 1 1 d . . . . .
H16 H 0.330219 0.280524 0.412012 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9570(3) 0.6438(2) 0.27518(9) 0.0428(6) Uani 1 1 d . . . . .
H17A H 0.964146 0.564131 0.292936 0.064 Uiso 1 1 calc R U . . .
H17B H 1.048891 0.661651 0.259257 0.064 Uiso 1 1 calc R U . . .
H17C H 0.880956 0.637304 0.250842 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5524(2) 0.7321(2) 0.42986(8) 0.0331(5) Uani 1 1 d . . . . .
H18A H 0.611444 0.656270 0.436394 0.040 Uiso 1 1 calc R U . . .
H18B H 0.598503 0.804181 0.446476 0.040 Uiso 1 1 calc R U . . .
C19 C 1.0305(3) 0.7509(3) 0.35093(9) 0.0453(6) Uani 1 1 d . . . . .
H19A H 1.005060 0.816498 0.374322 0.068 Uiso 1 1 calc R U . . .
H19B H 1.126379 0.767993 0.337817 0.068 Uiso 1 1 calc R U . . .
H19C H 1.030493 0.668444 0.366954 0.068 Uiso 1 1 calc R U . . .
C20 C 0.8143(2) 0.2418(2) 0.44321(8) 0.0311(4) Uani 1 1 d . . . . .
C21 C 0.3103(3) 0.8301(3) 0.44610(12) 0.0595(8) Uani 1 1 d . . . . .
H21A H 0.358912 0.902047 0.461150 0.089 Uiso 1 1 calc R U . . .
H21B H 0.217358 0.816266 0.461912 0.089 Uiso 1 1 calc R U . . .
H21C H 0.294832 0.847625 0.411761 0.089 Uiso 1 1 calc R U . . .
C22 C 0.5346(3) 0.12426(19) 0.34447(9) 0.0360(5) Uani 1 1 d . . . . .
H22A H 0.566815 0.055557 0.366119 0.043 Uiso 1 1 calc R U . . .
H22B H 0.608104 0.137794 0.319139 0.043 Uiso 1 1 calc R U . . .
C23 C 0.9214(2) 0.7503(2) 0.31019(8) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.67642(17) 0.42618(15) 0.28609(6) 0.0364(4) Uani 1 1 d G . . . .
H4A H 0.678187 0.366069 0.264733 0.055 Uiso 1 1 d G U . . .
H4B H 0.745803 0.407721 0.305922 0.055 Uiso 1 1 d G 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 C10 1.237(2) . ?
O2 C4 1.234(3) . ?
O3 C8 1.230(3) . ?
O5 C1 1.226(3) . ?
N1 H1 0.87(3) . ?
N1 C4 1.336(3) . ?
N1 C14 1.456(3) . ?
N2 H2A 0.87(3) . ?
N2 H2B 0.96(3) . ?
N2 C12 1.467(3) . ?
N3 H3 0.89(3) . ?
N3 C8 1.338(3) . ?
N3 C23 1.482(3) . ?
N4 H4 0.81(3) . ?
N4 C1 1.341(3) . ?
N4 C6 1.441(3) . ?
N5 C10 1.347(3) . ?
N5 C16 1.469(3) . ?
N5 C22 1.478(2) . ?
C1 C16 1.520(3) . ?
C2 H2 1.0000 . ?
C2 C11 1.527(4) . ?
C2 C18 1.524(3) . ?
C2 C21 1.531(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C20 1.532(3) . ?
C4 C6 1.515(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C23 1.522(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C20 1.531(3) . ?
C8 C14 1.530(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C20 1.531(3) . ?
C10 C12 1.528(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C20 1.558(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C15 1.527(4) . ?
C13 C16 1.537(3) . ?
C14 H14 1.0000 . ?
C14 C18 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C22 1.522(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C23 1.525(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C23 1.518(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O4 H4A 0.8699 . ?
O4 H4B 0.8700 . ?

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 N1 H1 121.1(16) . . ?
C4 N1 C14 122.56(17) . . ?
C14 N1 H1 116.0(16) . . ?
H2A N2 H2B 107(3) . . ?
C12 N2 H2A 111.1(18) . . ?
C12 N2 H2B 112.4(17) . . ?
C8 N3 H3 117.9(18) . . ?
C8 N3 C23 124.62(18) . . ?
C23 N3 H3 117.2(18) . . ?
C1 N4 H4 121.6(17) . . ?
C1 N4 C6 121.94(18) . . ?
C6 N4 H4 115.7(17) . . ?
C10 N5 C16 120.35(17) . . ?
C10 N5 C22 127.32(17) . . ?
C16 N5 C22 112.31(16) . . ?
O5 C1 N4 123.49(19) . . ?
O5 C1 C16 119.77(19) . . ?
N4 C1 C16 116.72(17) . . ?
C11 C2 H2 108.3 . . ?
C11 C2 C21 111.1(2) . . ?
C18 C2 H2 108.3 . . ?
C18 C2 C11 109.5(2) . . ?
C18 C2 C21 111.2(2) . . ?
C21 C2 H2 108.3 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C20 C3 H3A 109.5 . . ?
C20 C3 H3B 109.5 . . ?
C20 C3 H3C 109.5 . . ?
O2 C4 N1 122.79(19) . . ?
O2 C4 C6 119.81(19) . . ?
N1 C4 C6 117.40(17) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C23 C5 H5A 109.5 . . ?
C23 C5 H5B 109.5 . . ?
C23 C5 H5C 109.5 . . ?
N4 C6 C4 115.10(17) . . ?
N4 C6 H6A 108.5 . . ?
N4 C6 H6B 108.5 . . ?
C4 C6 H6A 108.5 . . ?
C4 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C7 H7A 109.5 . . ?
C20 C7 H7B 109.5 . . ?
C20 C7 H7C 109.5 . . ?
O3 C8 N3 124.2(2) . . ?
O3 C8 C14 118.09(19) . . ?
N3 C8 C14 117.72(18) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C9 H9A 109.5 . . ?
C20 C9 H9B 109.5 . . ?
C20 C9 H9C 109.5 . . ?
O1 C10 N5 120.71(18) . . ?
O1 C10 C12 120.26(18) . . ?
N5 C10 C12 119.03(17) . . ?
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 . . ?
N2 C12 C10 106.24(16) . . ?
N2 C12 H12 107.5 . . ?
N2 C12 C20 116.12(17) . . ?
C10 C12 H12 107.5 . . ?
C10 C12 C20 111.56(17) . . ?
C20 C12 H12 107.5 . . ?
H13A C13 H13B 109.1 . . ?
C15 C13 H13A 111.1 . . ?
C15 C13 H13B 111.1 . . ?
C15 C13 C16 103.15(18) . . ?
C16 C13 H13A 111.1 . . ?
C16 C13 H13B 111.1 . . ?
N1 C14 C8 114.75(17) . . ?
N1 C14 H14 107.3 . . ?
N1 C14 C18 110.19(16) . . ?
C8 C14 H14 107.3 . . ?
C18 C14 C8 109.57(17) . . ?
C18 C14 H14 107.3 . . ?
C13 C15 H15A 111.1 . . ?
C13 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C22 C15 C13 103.33(19) . . ?
C22 C15 H15A 111.1 . . ?
C22 C15 H15B 111.1 . . ?
N5 C16 C1 115.38(17) . . ?
N5 C16 C13 102.85(16) . . ?
N5 C16 H16 109.0 . . ?
C1 C16 C13 111.29(16) . . ?
C1 C16 H16 109.0 . . ?
C13 C16 H16 109.0 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C17 H17A 109.5 . . ?
C23 C17 H17B 109.5 . . ?
C23 C17 H17C 109.5 . . ?
C2 C18 C14 114.80(19) . . ?
C2 C18 H18A 108.6 . . ?
C2 C18 H18B 108.6 . . ?
C14 C18 H18A 108.6 . . ?
C14 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
C23 C19 H19C 109.5 . . ?
C3 C20 C12 111.76(17) . . ?
C7 C20 C3 109.94(18) . . ?
C7 C20 C12 109.36(17) . . ?
C9 C20 C3 109.24(19) . . ?
C9 C20 C7 108.39(18) . . ?
C9 C20 C12 108.07(17) . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C15 102.86(17) . . ?
N5 C22 H22A 111.2 . . ?
N5 C22 H22B 111.2 . . ?
C15 C22 H22A 111.2 . . ?
C15 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
N3 C23 C5 109.95(19) . . ?
N3 C23 C17 106.62(19) . . ?
N3 C23 C19 110.03(18) . . ?
C5 C23 C17 109.1(2) . . ?
C19 C23 C5 111.7(2) . . ?
C19 C23 C17 109.33(19) . . ?
H4A O4 H4B 104.5 . . ?

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 C10 C12 N2 -54.9(2) . . . . ?
O1 C10 C12 C20 72.5(2) . . . . ?
O2 C4 C6 N4 178.7(2) . . . . ?
O3 C8 C14 N1 172.36(19) . . . . ?
O3 C8 C14 C18 -63.1(2) . . . . ?
O5 C1 C16 N5 -169.12(19) . . . . ?
O5 C1 C16 C13 74.2(3) . . . . ?
N1 C4 C6 N4 -1.7(3) . . . . ?
N1 C14 C18 C2 -62.6(2) . . . . ?
N2 C12 C20 C3 51.8(2) . . . . ?
N2 C12 C20 C7 173.79(18) . . . . ?
N2 C12 C20 C9 -68.4(2) . . . . ?
N3 C8 C14 N1 -8.5(3) . . . . ?
N3 C8 C14 C18 116.1(2) . . . . ?
N4 C1 C16 N5 12.3(3) . . . . ?
N4 C1 C16 C13 -104.3(2) . . . . ?
N5 C10 C12 N2 125.13(19) . . . . ?
N5 C10 C12 C20 -107.4(2) . . . . ?
C1 N4 C6 C4 95.9(2) . . . . ?
C4 N1 C14 C8 -91.5(2) . . . . ?
C4 N1 C14 C18 144.3(2) . . . . ?
C6 N4 C1 O5 8.5(3) . . . . ?
C6 N4 C1 C16 -173.01(17) . . . . ?
C8 N3 C23 C5 -59.1(3) . . . . ?
C8 N3 C23 C17 -177.3(2) . . . . ?
C8 N3 C23 C19 64.3(3) . . . . ?
C8 C14 C18 C2 170.19(17) . . . . ?
C10 N5 C16 C1 71.3(2) . . . . ?
C10 N5 C16 C13 -167.39(17) . . . . ?
C10 N5 C22 C15 -168.2(2) . . . . ?
C10 C12 C20 C3 -70.1(2) . . . . ?
C10 C12 C20 C7 51.9(2) . . . . ?
C10 C12 C20 C9 169.67(17) . . . . ?
C11 C2 C18 C14 174.1(2) . . . . ?
C13 C15 C22 N5 -32.4(2) . . . . ?
C14 N1 C4 O2 6.1(3) . . . . ?
C14 N1 C4 C6 -173.45(18) . . . . ?
C15 C13 C16 N5 -31.1(2) . . . . ?
C15 C13 C16 C1 93.0(2) . . . . ?
C16 N5 C10 O1 -8.6(3) . . . . ?
C16 N5 C10 C12 171.33(17) . . . . ?
C16 N5 C22 C15 13.3(2) . . . . ?
C16 C13 C15 C22 39.8(2) . . . . ?
C21 C2 C18 C14 -62.7(3) . . . . ?
C22 N5 C10 O1 172.98(19) . . . . ?
C22 N5 C10 C12 -7.1(3) . . . . ?
C22 N5 C16 C1 -110.1(2) . . . . ?
C22 N5 C16 C13 11.2(2) . . . . ?
C23 N3 C8 O3 -2.1(3) . . . . ?
C23 N3 C8 C14 178.85(18) . . . . ?

_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 1.970
_oxdiff_exptl_absorpt_empirical_full_min 0.549
