# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_210325g
_database_code_depnum_ccdc_archive 'CCDC 2124879'
loop_
_audit_author_name
_audit_author_address
'Jitian Liu'
;Shandong University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_audit_creation_date             2021-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        3m
_chemical_formula_moiety         '2(C24 H24 N2 O4)'
_chemical_formula_sum            'C48 H48 N4 O8'
_chemical_formula_weight         808.90
_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                   9.8261(3)
_cell_length_b                   13.6993(3)
_cell_length_c                   16.7931(4)
_cell_angle_alpha                91.1649(17)
_cell_angle_beta                 105.869(2)
_cell_angle_gamma                95.1952(18)
_cell_volume                     2163.04(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.7390
_cell_measurement_theta_min      3.2150
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73249
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.060
_diffrn_reflns_theta_min         2.739
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00 102.00   1.00    0.85    --  106.49 -99.00 150.00   65
  2  ω     80.00 127.00   1.00    0.85    --  106.49-146.00 117.00   47
  3  ω     71.00 111.00   1.00    0.85    --  106.49-125.00  30.00   40
  4  ω     78.00 103.00   1.00    0.85    --  106.49 -99.00 -30.00   25
  5  ω     59.00 106.00   1.00    0.85    --  106.49-125.00 -75.00   47
  6  ω     66.00  92.00   1.00    0.85    --  106.49 -99.00-180.00   26
  7  ω     42.00 111.00   1.00    0.85    --  106.49-125.00-120.00   69
  8  ω     35.00  96.00   1.00    0.10    --   48.32-125.00 -75.00   61
  9  ω     34.00  60.00   1.00    0.85    --  106.49 -99.00 -30.00   26
 10  ω     35.00  66.00   1.00    0.85    --  106.49 -57.00 -60.00   31
 11  ω     39.00  65.00   1.00    0.85    --  106.49 -57.00-120.00   26
 12  ω     39.00  64.00   1.00    0.85    --  106.49 -99.00-180.00   25
 13  ω     34.00  65.00   1.00    0.85    --  106.49 -57.00-180.00   31
 14  ω     34.00 104.00   1.00    0.85    --  106.49 -77.00-120.00   70
 15  ω    148.00 178.00   1.00    0.85    --  106.49  19.00-180.00   30
 16  ω    133.00 178.00   1.00    0.85    --  106.49  77.00 -60.00   45
 17  ω    108.00 169.00   1.00    0.85    --  106.49  38.00   0.00   61
 18  ω    100.00 125.00   1.00    0.10    --   54.00  70.00-115.61   25
 19  ω     98.00 130.00   1.00    0.10    --   58.00  72.00-163.67   32
 20  ω    104.00 131.00   1.00    0.10    --   66.00  76.00-110.11   27
 21  ω     87.00 176.00   1.00    0.85    --  106.49  77.00-120.00   89
 22  ω     95.00 128.00   1.00    0.85    --  106.49 125.00   2.00   33
 23  ω     94.00 127.00   1.00    0.10    --   62.00  70.00  66.38   33
 24  ω     87.00 114.00   1.00    0.10    --   54.00  80.00 110.23   27
 25  ω     89.00 126.00   1.00    0.85    --  106.49 146.00 168.00   37
 26  ω     84.00 167.00   1.00    0.85    --  106.49  77.00  90.00   83
 27  ω    145.00 178.00   1.00    0.85    --  106.49  77.00 150.00   33
 28  ω     95.00 148.00   1.00    0.85    --  106.49  38.00  30.00   53
 29  ω     99.00 130.00   1.00    0.85    --  106.49  77.00 -60.00   31
 30  ω     90.00 178.00   1.00    0.85    --  106.49  77.00 -90.00   88
 31  ω     92.00 178.00   1.00    0.85    --  106.49  57.00-150.00   86
 32  ω     94.00 142.00   1.00    0.85    --  106.49  19.00-180.00   48
 33  ω     66.00  93.00   1.00    0.10    --   46.00  80.00 -17.10   27
 34  ω     38.00  64.00   1.00    0.10    --   58.00  71.00  47.95   26
 35  ω     33.00  59.00   1.00    0.10    --   54.00  74.00  25.80   26
 36  ω     43.00  68.00   1.00    0.10    --   66.00  79.00  -8.11   25
 37  ω     38.00  64.00   1.00    0.10    --   62.00  80.00 -40.99   26
 38  ω     38.00  64.00   1.00    0.10    --   62.00  80.00 -63.35   26
 39  ω     34.00  78.00   1.00    0.10    --   54.00  70.00-115.61   44
 40  ω     38.00  68.00   1.00    0.10    --   58.00  72.00-163.67   30
 41  ω     45.00  70.00   1.00    0.10    --   66.00  76.00-110.11   25
 42  ω     17.00  42.00   1.00    0.10    --   46.00  90.00-152.93   25
 43  ω     17.00  42.00   1.00    0.10    --   46.00  90.00-103.20   25
 44  ω      7.00  34.00   1.00    0.10    --   34.00  92.00-152.60   27
 45  ω     -8.00  18.00   1.00    0.10    --   22.00  97.00-159.26   26
 46  ω      3.00  29.00   1.00    0.10    --   34.00  94.00 -59.80   26
 47  ω     23.00  49.00   1.00    0.10    --   46.00  80.00 -17.10   26
 48  ω     17.00  42.00   1.00    0.10    --   46.00  90.00  23.25   25
 49  ω     42.00  71.00   1.00    0.10    --   62.00  70.00  66.38   29
 50  ω     41.00  69.00   1.00    0.10    --   62.00  73.00 125.13   28
 51  ω     68.00  94.00   1.00    0.10    --   54.00  80.00 171.86   26
 52  ω     94.00 138.00   1.00    0.85    --  106.49  19.00 120.00   44
 53  ω     85.00 141.00   1.00    0.85    --  106.49  77.00 150.00   56
 54  ω     91.00 164.00   1.00    0.85    --  106.49  77.00  30.00   73
 55  ω     30.00  56.00   1.00    0.10    --   54.00  80.00 171.86   26
 56  ω     31.00  56.00   1.00    0.10    --   54.00  79.00 124.14   25
 57  ω     32.00  59.00   1.00    0.10    --   54.00  77.00  89.44   27
 58  ω     30.00  59.00   1.00    0.10    --   54.00  80.00 110.23   29
 59  ω    -10.00  21.00   1.00    0.10    --   22.00  96.00  -3.20   31
 60  ω    -12.00  13.00   1.00    0.10    --   22.00 101.00 125.97   25
 61  ω    -60.00 -34.00   1.00    0.10    --   10.00 161.00 -32.11   26
 62  ω    -84.00 -39.00   1.00    0.10    --  -48.32 125.00   2.00   45
 63  ω    -74.00 -49.00   1.00    0.85    --  -86.25 125.00   2.00   25
 64  ω    -78.00 -52.00   1.00    0.10    --  -48.32 146.00 168.00   26
 65  ω     46.00 104.00   1.00    0.10    --   48.32-146.00 117.00   58
 66  ω     35.00 109.00   1.00    0.85    --  106.49-125.00 150.00   74
 67  ω     34.00  60.00   1.00    0.85    --  106.49-125.00  30.00   26
 68  ω     35.00 105.00   1.00    0.85    --  106.49 -99.00  60.00   70
 69  ω     47.00  83.00   1.00    0.85    --  106.49 -77.00  60.00   36
 70  ω     37.00  64.00   1.00    0.85    --  106.49 -57.00 -30.00   27
 71  ω     39.00 104.00   1.00    0.85    --  106.49 -77.00 -60.00   65
 72  ω    -64.00 -38.00   1.00    0.10    --  -62.00 -80.00-165.92   26
 73  ω    -72.00 -46.00   1.00    0.10    --  -66.00 -70.00-105.85   26
 74  ω    -71.00 -46.00   1.00    0.10    --  -66.00 -70.00-128.40   25
 75  ω    -70.00 -45.00   1.00    0.10    --  -66.00 -72.00 -81.89   25
 76  ω    -69.00 -42.00   1.00    0.10    --  -48.32 -19.00 -60.00   27
 77  ω    -81.00 -47.00   1.00    0.10    --  -66.00 -67.00  -9.75   34
 78  ω    -78.00 -51.00   1.00    0.85    --  -74.00 -76.00 -19.74   27
 79  ω    -79.00 -52.00   1.00    0.85    --  -74.00 -74.00 -43.60   27
 80  ω    -81.00 -53.00   1.00    0.85    --  -74.00 -73.00 -54.38   28
 81  ω    -82.00 -55.00   1.00    0.85    --  -74.00 -67.00  22.59   27
 82  ω    -81.00 -55.00   1.00    0.85    --  -74.00 -68.00  71.19   26
 83  ω    -70.00 -43.00   1.00    0.10    --  -62.00 -68.00 117.38   27
 84  ω    -74.00 -48.00   1.00    0.10    --  -66.00 -66.00 127.97   26
 85  ω    -78.00 -51.00   1.00    0.85    --  -70.00 -67.00 101.01   27
 86  ω    -73.00 -46.00   1.00    0.85    --  -70.00 -79.00 141.48   27
 87  ω    -87.00 -38.00   1.00    0.10    --  -48.32 -19.00 150.00   49
 88  ω    -81.00 -56.00   1.00    0.85    --  -78.00 -74.00 176.05   25
 89  ω    -85.00 -60.00   1.00    0.85    --  -82.00 -75.00 172.33   25
 90  ω    -91.00 -64.00   1.00    0.85    --  -86.00 -74.00 179.50   27
 91  ω    -88.00 -63.00   1.00    0.85    --  -86.25 -77.00 120.00   25
 92  ω    -89.00 -55.00   1.00    0.85    --  -74.00 -67.00  93.46   34
 93  ω    -81.00 -56.00   1.00    0.85    --  -74.00 -66.00   9.72   25
 94  ω    -89.00 -57.00   1.00    0.85    --  -78.00 -72.00  52.44   32
 95  ω    -90.00 -65.00   1.00    0.85    --  -86.25 -74.00  59.77   25
 96  ω    -91.00 -65.00   1.00    0.85    --  -86.25 -73.00  88.54   26
 97  ω    -94.00 -65.00   1.00    0.85    --  -86.25 -72.00  28.36   29
 98  ω    -91.00 -63.00   1.00    0.85    --  -86.25 -77.00 -30.00   28
 99  ω    -91.00 -55.00   1.00    0.85    --  -74.00 -67.00 -81.57   36
100  ω    -86.00 -49.00   1.00    0.85    --  -70.00 -73.00-151.94   37
101  ω    -78.00 -53.00   1.00    0.85    --  -74.00 -74.00-179.14   25
102  ω    -90.00 -60.00   1.00    0.85    --  -78.00 -64.00-110.96   30
103  ω    -88.00 -63.00   1.00    0.85    --  -86.25 -77.00-150.00   25
104  ω    -89.00 -64.00   1.00    0.85    --  -86.25 -77.00-120.00   25
105  ω    -94.00 -65.00   1.00    0.85    --  -82.00 -63.00-133.75   29
106  ω   -109.00 -66.00   1.00    0.85    --  -86.25 -71.00-144.27   43
107  ω    -93.00 -66.00   1.00    0.85    --  -86.25 -71.00 -59.60   27
108  ω    -94.00 -65.00   1.00    0.85    --  -86.25 -74.00 -26.50   29
109  ω    -91.00 -66.00   1.00    0.85    --  -86.25 -71.00 -51.39   25
110  ω    -88.00 -63.00   1.00    0.85    --  -86.25 -77.00 -60.00   25
111  ω    -89.00 -64.00   1.00    0.85    --  -86.25 -76.00 -10.05   25
112  ω    -91.00 -66.00   1.00    0.85    --  -86.25 -71.00 -43.76   25
113  ω   -102.00 -70.00   1.00    0.85    --  -86.25 -68.00-111.92   32
114  ω    -98.00 -65.00   1.00    0.85    --  -86.25 -77.00-159.64   33
115  ω    -99.00 -65.00   1.00    0.85    --  -86.25 -72.00 -77.38   34
116  ω   -120.00 -95.00   1.00    0.10    --  -48.32-125.00 -75.00   25
117  ω   -124.00 -99.00   1.00    0.85    --  -86.25-125.00 -75.00   25
118  ω   -141.00-115.00   1.00    0.85    --  -86.25 -77.00-150.00   26
119  ω   -140.00-111.00   1.00    0.85    --  -86.25 -77.00-120.00   29
120  ω   -113.00 -63.00   1.00    0.85    --  -86.25 -77.00 -90.00   50
121  ω    -97.00 -62.00   1.00    0.85    --  -86.25 -79.00  22.03   35
122  ω   -102.00 -57.00   1.00    0.85    --  -78.00 -72.00  71.52   45
123  ω    -89.00 -64.00   1.00    0.85    --  -86.25 -77.00  81.10   25
124  ω    -90.00 -65.00   1.00    0.85    --  -86.25 -72.00  98.64   25
125  ω    -90.00 -65.00   1.00    0.85    --  -86.25 -72.00  40.66   25
126  ω   -104.00 -64.00   1.00    0.10    --  -48.32-146.00 117.00   40
127  ω   -102.00 -63.00   1.00    0.85    --  -86.00 -76.00 169.50   39
128  ω    -99.00 -63.00   1.00    0.85    --  -86.25 -77.00 139.01   36
129  ω   -131.00-105.00   1.00    0.85    --  -82.00 -75.00 172.33   26
130  ω   -133.00-108.00   1.00    0.10    --  -62.00 -68.00 117.38   25
131  ω   -149.00-124.00   1.00    0.85    --  -86.00 -74.00 179.50   25
132  ω   -149.00-124.00   1.00    0.85    --  -86.25 -77.00 139.01   25
133  ω   -145.00-120.00   1.00    0.85    --  -86.25 -77.00 120.00   25
134  ω   -142.00-117.00   1.00    0.85    --  -86.25 -72.00  98.64   25
135  ω   -125.00 -99.00   1.00    0.85    --  -86.25 -79.00  22.03   26
136  ω   -139.00 -69.00   1.00    0.85    --  -86.25 -62.00 -15.97   70
137  ω   -144.00-106.00   1.00    0.85    --  -86.25-146.00 117.00   38
138  ω   -147.00-122.00   1.00    0.85    --  -86.25 -72.00  28.36   25
139  ω   -144.00-103.00   1.00    0.85    --  -86.25 -77.00 -60.00   41
140  ω   -155.00-129.00   1.00    0.85    --  -86.25-125.00 -75.00   26
141  ω   -156.00-126.00   1.00    0.85    --  -86.25 -71.00 -43.76   30
142  ω   -152.00-124.00   1.00    0.85    --  -86.25 -77.00  81.10   28
143  ω   -158.00 -63.00   1.00    0.85    --  -86.25 -77.00 150.00   95
144  ω    -87.00 -62.00   1.00    0.85    --  -86.25 146.00 168.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0321683000
_diffrn_orient_matrix_UB_12      0.0626000000
_diffrn_orient_matrix_UB_13      -0.0768855000
_diffrn_orient_matrix_UB_21      0.0177332000
_diffrn_orient_matrix_UB_22      0.0931030000
_diffrn_orient_matrix_UB_23      0.0563582000
_diffrn_orient_matrix_UB_31      0.1596433000
_diffrn_orient_matrix_UB_32      0.0138646000
_diffrn_orient_matrix_UB_33      0.0053336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6194
_reflns_number_total             7715
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.054
_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)+(0.0862P)²+0.8584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1843
_refine_special_details          Twin
_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), C12(H12), C26(H26), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C18(H18A,H18B), C35(H35A,H35B), C46(H46A,H46B),
 C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C14(H14), C17(H17), C19(H19), C21(H21),
 C24(H24), C25(H25), C27(H27), C30(H30), C33(H33), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C45(H45), C47(H47)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C)
;
_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 -0.41748(18) 0.47399(12) 0.35495(10) 0.0644(4) Uani 1 1 d . . . . .
O2 O 0.5830(3) 0.43685(19) 0.92617(17) 0.1090(8) Uani 1 1 d . . . . .
O3 O 1.0665(3) 0.8427(2) 1.10375(16) 0.1255(10) Uani 1 1 d . . . . .
O4 O -0.2327(2) 0.55661(14) 0.32565(12) 0.0755(5) Uani 1 1 d . . . . .
O5 O 0.0687(3) 0.7565(2) 0.67383(16) 0.1205(9) Uani 1 1 d . . . . .
O6 O 0.7528(2) 0.49322(17) 0.87837(13) 0.0942(7) Uani 1 1 d . . . . .
O7 O 1.0260(3) 0.7947(3) 0.97188(17) 0.1376(12) Uani 1 1 d . . . . .
O8 O 0.1262(2) 0.6690(2) 0.58308(17) 0.1073(8) Uani 1 1 d . . . . .
N1 N 0.6819(2) 0.49774(16) 0.92710(14) 0.0681(5) Uani 1 1 d . . . . .
N2 N -0.0453(2) 0.86364(15) 0.35533(13) 0.0660(5) Uani 1 1 d . . . . .
N3 N 0.4495(3) 0.78819(19) 0.86355(16) 0.0887(7) Uani 1 1 d . . . . .
N4 N 0.0396(3) 0.70297(17) 0.61191(15) 0.0748(6) Uani 1 1 d . . . . .
C1 C -0.4205(2) 0.65466(14) 0.44698(13) 0.0486(5) Uani 1 1 d . . . . .
C2 C 0.7818(3) 0.4859(2) 1.13163(19) 0.0832(8) Uani 1 1 d . . . . .
H2A H 0.8245 0.5027 1.1901 0.100 Uiso 1 1 calc R U . . .
H2B H 0.6830 0.4587 1.1176 0.100 Uiso 1 1 calc R U . . .
C3 C -0.2215(3) 1.05085(19) 0.4398(2) 0.0796(8) Uani 1 1 d . . . . .
H3 H -0.2358 1.1170 0.4395 0.095 Uiso 1 1 calc R U . . .
C4 C -0.2919(2) 0.59795(14) 0.45250(13) 0.0465(5) Uani 1 1 d . . . . .
C5 C 0.7347(6) 0.8620(3) 0.7314(2) 0.1151(15) Uani 1 1 d . . . . .
H5 H 0.8016 0.8756 0.7023 0.138 Uiso 1 1 calc R U . . .
C6 C -0.1483(2) 0.66519(14) 0.47780(13) 0.0484(5) Uani 1 1 d . . . . .
H6 H -0.0767 0.6252 0.4672 0.058 Uiso 1 1 calc R U . . .
C7 C -0.6530(3) 0.7609(2) 0.4361(2) 0.0797(8) Uani 1 1 d . . . . .
H7 H -0.7307 0.7963 0.4323 0.096 Uiso 1 1 calc R U . . .
C8 C -0.3084(2) 0.54304(16) 0.37098(14) 0.0518(5) Uani 1 1 d . . . . .
C9 C -0.6098(3) 0.7415(3) 0.3669(2) 0.0899(9) Uani 1 1 d . . . . .
H9 H -0.6582 0.7641 0.3162 0.108 Uiso 1 1 calc R U . . .
C10 C -0.1328(2) 0.75836(16) 0.43539(14) 0.0529(5) Uani 1 1 d . . . . .
C11 C 0.3007(4) 0.8031(3) 0.8523(3) 0.1193(14) Uani 1 1 d . . . . .
H11A H 0.2416 0.7534 0.8140 0.179 Uiso 1 1 calc R U . . .
H11B H 0.2834 0.8666 0.8309 0.179 Uiso 1 1 calc R U . . .
H11C H 0.2792 0.7991 0.9046 0.179 Uiso 1 1 calc R U . . .
C12 C -0.1166(2) 0.67603(15) 0.57139(14) 0.0520(5) Uani 1 1 d . . . . .
H12 H -0.1707 0.7271 0.5858 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5325(4) 0.8208(2) 0.81360(17) 0.0837(9) Uani 1 1 d . . . . .
C14 C -0.4665(2) 0.67497(16) 0.51611(15) 0.0548(5) Uani 1 1 d . . . . .
H14 H -0.4191 0.6523 0.5671 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9374(3) 0.6385(2) 1.09681(18) 0.0774(7) Uani 1 1 d . . . . .
H15A H 1.0239 0.6267 1.0826 0.093 Uiso 1 1 calc R U . . .
H15B H 0.9604 0.6523 1.1561 0.093 Uiso 1 1 calc R U . . .
C16 C -0.1685(2) 0.57744(15) 0.59916(13) 0.0508(5) Uani 1 1 d . . . . .
C17 C -0.2809(3) 0.9907(2) 0.4877(2) 0.0787(8) Uani 1 1 d . . . . .
H17 H -0.3366 1.0165 0.5180 0.094 Uiso 1 1 calc R U . . .
C18 C -0.2670(2) 0.52338(15) 0.52210(14) 0.0528(5) Uani 1 1 d . . . . .
H18A H -0.3565 0.4996 0.5323 0.063 Uiso 1 1 calc R U . . .
H18B H -0.2239 0.4678 0.5064 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7319(4) 0.7462(2) 1.1560(2) 0.0876(9) Uani 1 1 d . . . . .
H19 H 0.7540 0.6851 1.1759 0.105 Uiso 1 1 calc R U . . .
C20 C -0.1200(2) 0.91691(16) 0.39533(14) 0.0556(5) Uani 1 1 d . . . . .
C21 C 0.6505(5) 0.8003(3) 1.1906(3) 0.1173(14) Uani 1 1 d . . . . .
H21 H 0.6211 0.7758 1.2351 0.141 Uiso 1 1 calc R U . . .
C22 C -0.1783(2) 0.85293(16) 0.44655(15) 0.0569(5) Uani 1 1 d . . . . .
C23 C 1.1869(6) 0.9079(5) 1.0990(4) 0.175(3) Uani 1 1 d . . . . .
H23A H 1.1583 0.9500 1.0537 0.263 Uiso 1 1 calc R U . . .
H23B H 1.2598 0.8702 1.0903 0.263 Uiso 1 1 calc R U . . .
H23C H 1.2230 0.9469 1.1498 0.263 Uiso 1 1 calc R U . . .
C24 C -0.0528(3) 0.76981(17) 0.37920(16) 0.0614(6) Uani 1 1 d . . . . .
H24 H -0.0100 0.7197 0.3604 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5250(3) 0.7325(2) 0.92132(18) 0.0780(7) Uani 1 1 d . . . . .
H25 H 0.4909 0.7018 0.9619 0.094 Uiso 1 1 calc R U . . .
C26 C 0.7180(3) 0.57711(18) 0.99404(15) 0.0621(6) Uani 1 1 d . . . . .
H26 H 0.6310 0.5882 1.0093 0.074 Uiso 1 1 calc R U . . .
C27 C -0.1403(3) 1.01606(19) 0.39162(18) 0.0746(7) Uani 1 1 d . . . . .
H27 H -0.1013 1.0571 0.3584 0.090 Uiso 1 1 calc R U . . .
C28 C 0.8272(3) 0.5492(2) 1.07093(15) 0.0641(6) Uani 1 1 d . . . . .
C29 C -0.4415(3) 0.4135(2) 0.28026(18) 0.0814(8) Uani 1 1 d . . . . .
H29A H -0.4637 0.4536 0.2331 0.122 Uiso 1 1 calc R U . . .
H29B H -0.5195 0.3644 0.2765 0.122 Uiso 1 1 calc R U . . .
H29C H -0.3575 0.3823 0.2814 0.122 Uiso 1 1 calc R U . . .
C30 C -0.5811(3) 0.72799(18) 0.51080(19) 0.0672(7) Uani 1 1 d . . . . .
H30 H -0.6096 0.7414 0.5580 0.081 Uiso 1 1 calc R U . . .
C31 C 0.0276(3) 0.9010(2) 0.29627(19) 0.0846(8) Uani 1 1 d . . . . .
H31A H -0.0322 0.9414 0.2586 0.127 Uiso 1 1 calc R U . . .
H31B H 0.0488 0.8471 0.2658 0.127 Uiso 1 1 calc R U . . .
H31C H 0.1144 0.9393 0.3253 0.127 Uiso 1 1 calc R U . . .
C32 C 0.7750(3) 0.67268(19) 0.96581(15) 0.0661(6) Uani 1 1 d . . . . .
H32 H 0.8385 0.6568 0.9325 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7681(5) 0.8065(2) 0.80133(19) 0.0976(11) Uani 1 1 d . . . . .
H33 H 0.8577 0.7845 0.8199 0.117 Uiso 1 1 calc R U . . .
C34 C 0.6598(3) 0.72695(19) 0.91236(15) 0.0702(7) Uani 1 1 d . . . . .
C35 C 0.8731(4) 0.4479(2) 1.0836(2) 0.0857(8) Uani 1 1 d . . . . .
H35A H 0.8301 0.3978 1.0402 0.103 Uiso 1 1 calc R U . . .
H35B H 0.9717 0.4418 1.1127 0.103 Uiso 1 1 calc R U . . .
C36 C 0.7814(3) 0.7814(2) 1.09210(16) 0.0695(7) Uani 1 1 d . . . . .
C37 C 0.9915(4) 0.7923(3) 1.0345(2) 0.0910(9) Uani 1 1 d . . . . .
C38 C -0.2597(3) 0.89158(18) 0.49201(17) 0.0651(6) Uani 1 1 d . . . . .
H38 H -0.3003 0.8518 0.5254 0.078 Uiso 1 1 calc R U . . .
C39 C 0.7417(4) 0.8723(2) 1.0631(2) 0.0973(10) Uani 1 1 d . . . . .
H39 H 0.7729 0.8982 1.0196 0.117 Uiso 1 1 calc R U . . .
C40 C -0.4946(3) 0.6883(2) 0.37218(17) 0.0699(7) Uani 1 1 d . . . . .
H40 H -0.4669 0.6751 0.3247 0.084 Uiso 1 1 calc R U . . .
C41 C 0.4979(6) 0.8770(3) 0.7444(2) 0.1136(14) Uani 1 1 d . . . . .
H41 H 0.4089 0.8999 0.7255 0.136 Uiso 1 1 calc R U . . .
C42 C 0.8699(3) 0.7250(2) 1.04950(16) 0.0692(7) Uani 1 1 d . . . . .
C43 C 0.6573(5) 0.9240(3) 1.0979(3) 0.1212(14) Uani 1 1 d . . . . .
H43 H 0.6313 0.9842 1.0773 0.145 Uiso 1 1 calc R U . . .
C44 C 0.6661(4) 0.78439(19) 0.84292(17) 0.0795(8) Uani 1 1 d . . . . .
C45 C 0.6112(5) 0.8882(4) 1.1622(4) 0.1277(16) Uani 1 1 d . . . . .
H45 H 0.5543 0.9233 1.1859 0.153 Uiso 1 1 calc R U . . .
C46 C -0.1968(3) 0.5678(2) 0.68203(16) 0.0710(7) Uani 1 1 d . . . . .
H46A H -0.1748 0.6255 0.7194 0.085 Uiso 1 1 calc R U . . .
H46B H -0.2792 0.5249 0.6850 0.085 Uiso 1 1 calc R U . . .
C47 C 0.6038(8) 0.8970(3) 0.7049(3) 0.1339(19) Uani 1 1 d . . . . .
H47 H 0.5855 0.9355 0.6589 0.161 Uiso 1 1 calc R U . . .
C48 C -0.0758(3) 0.5217(2) 0.66464(18) 0.0745(7) Uani 1 1 d . . . . .
H48A H -0.0847 0.4508 0.6571 0.089 Uiso 1 1 calc R U . . .
H48B H 0.0197 0.5514 0.6915 0.089 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 C8 1.328(3) . ?
O1 C29 1.441(3) . ?
O2 N1 1.219(3) . ?
O3 C23 1.438(5) . ?
O3 C37 1.333(4) . ?
O4 C8 1.207(3) . ?
O5 N4 1.212(3) . ?
O6 N1 1.215(3) . ?
O7 C37 1.191(4) . ?
O8 N4 1.210(3) . ?
N1 C26 1.495(3) . ?
N2 C20 1.367(3) . ?
N2 C24 1.356(3) . ?
N2 C31 1.450(3) . ?
N3 C11 1.455(5) . ?
N3 C13 1.375(4) . ?
N3 C25 1.346(4) . ?
N4 C12 1.507(3) . ?
C1 C4 1.525(3) . ?
C1 C14 1.388(3) . ?
C1 C40 1.380(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C28 1.485(4) . ?
C2 C35 1.480(4) . ?
C3 H3 0.9300 . ?
C3 C17 1.364(4) . ?
C3 C27 1.387(4) . ?
C4 C6 1.563(3) . ?
C4 C8 1.510(3) . ?
C4 C18 1.551(3) . ?
C5 H5 0.9300 . ?
C5 C33 1.391(5) . ?
C5 C47 1.375(7) . ?
C6 H6 0.9800 . ?
C6 C10 1.490(3) . ?
C6 C12 1.518(3) . ?
C7 H7 0.9300 . ?
C7 C9 1.370(4) . ?
C7 C30 1.368(4) . ?
C9 H9 0.9300 . ?
C9 C40 1.385(4) . ?
C10 C22 1.433(3) . ?
C10 C24 1.386(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C16 1.527(3) . ?
C13 C41 1.388(5) . ?
C13 C44 1.411(5) . ?
C14 H14 0.9300 . ?
C14 C30 1.378(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C28 1.529(4) . ?
C15 C42 1.539(4) . ?
C16 C18 1.519(3) . ?
C16 C46 1.498(3) . ?
C16 C48 1.495(3) . ?
C17 H17 0.9300 . ?
C17 C38 1.393(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C21 1.368(5) . ?
C19 C36 1.372(4) . ?
C20 C22 1.430(3) . ?
C20 C27 1.391(3) . ?
C21 H21 0.9300 . ?
C21 C45 1.355(7) . ?
C22 C38 1.377(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C34 1.382(4) . ?
C26 H26 0.9800 . ?
C26 C28 1.517(3) . ?
C26 C32 1.513(4) . ?
C27 H27 0.9300 . ?
C28 C35 1.499(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C34 1.505(4) . ?
C32 C42 1.574(4) . ?
C33 H33 0.9300 . ?
C33 C44 1.385(5) . ?
C34 C44 1.432(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C39 1.396(4) . ?
C36 C42 1.519(4) . ?
C37 C42 1.522(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C43 1.373(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C47 1.389(7) . ?
C43 H43 0.9300 . ?
C43 C45 1.365(7) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C48 1.489(4) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

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 O1 C29 116.71(19) . . ?
C37 O3 C23 117.4(3) . . ?
O2 N1 C26 117.0(2) . . ?
O6 N1 O2 122.4(2) . . ?
O6 N1 C26 120.5(2) . . ?
C20 N2 C31 125.6(2) . . ?
C24 N2 C20 108.6(2) . . ?
C24 N2 C31 125.8(2) . . ?
C13 N3 C11 126.3(3) . . ?
C25 N3 C11 124.8(3) . . ?
C25 N3 C13 108.6(3) . . ?
O5 N4 C12 115.9(3) . . ?
O8 N4 O5 124.6(3) . . ?
O8 N4 C12 119.5(2) . . ?
C14 C1 C4 121.8(2) . . ?
C40 C1 C4 120.5(2) . . ?
C40 C1 C14 117.7(2) . . ?
H2A C2 H2B 114.8 . . ?
C28 C2 H2A 117.7 . . ?
C28 C2 H2B 117.7 . . ?
C35 C2 H2A 117.7 . . ?
C35 C2 H2B 117.7 . . ?
C35 C2 C28 60.75(19) . . ?
C17 C3 H3 119.1 . . ?
C17 C3 C27 121.9(2) . . ?
C27 C3 H3 119.1 . . ?
C1 C4 C6 112.81(16) . . ?
C1 C4 C18 113.83(17) . . ?
C8 C4 C1 109.92(17) . . ?
C8 C4 C6 110.17(16) . . ?
C8 C4 C18 108.33(16) . . ?
C18 C4 C6 101.45(16) . . ?
C33 C5 H5 119.6 . . ?
C47 C5 H5 119.6 . . ?
C47 C5 C33 120.7(4) . . ?
C4 C6 H6 105.8 . . ?
C10 C6 C4 120.18(18) . . ?
C10 C6 H6 105.8 . . ?
C10 C6 C12 115.22(17) . . ?
C12 C6 C4 102.78(16) . . ?
C12 C6 H6 105.8 . . ?
C9 C7 H7 120.2 . . ?
C30 C7 H7 120.2 . . ?
C30 C7 C9 119.7(3) . . ?
O1 C8 C4 111.12(17) . . ?
O4 C8 O1 122.8(2) . . ?
O4 C8 C4 126.1(2) . . ?
C7 C9 H9 119.8 . . ?
C7 C9 C40 120.4(3) . . ?
C40 C9 H9 119.8 . . ?
C22 C10 C6 131.2(2) . . ?
C24 C10 C6 122.7(2) . . ?
C24 C10 C22 105.8(2) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C6 111.51(19) . . ?
N4 C12 H12 109.2 . . ?
N4 C12 C16 111.51(18) . . ?
C6 C12 H12 109.2 . . ?
C6 C12 C16 106.02(17) . . ?
C16 C12 H12 109.2 . . ?
N3 C13 C41 129.1(4) . . ?
N3 C13 C44 107.9(3) . . ?
C41 C13 C44 123.0(4) . . ?
C1 C14 H14 119.3 . . ?
C30 C14 C1 121.4(2) . . ?
C30 C14 H14 119.3 . . ?
H15A C15 H15B 108.6 . . ?
C28 C15 H15A 110.4 . . ?
C28 C15 H15B 110.4 . . ?
C28 C15 C42 106.5(2) . . ?
C42 C15 H15A 110.4 . . ?
C42 C15 H15B 110.4 . . ?
C18 C16 C12 106.33(17) . . ?
C46 C16 C12 121.6(2) . . ?
C46 C16 C18 121.1(2) . . ?
C48 C16 C12 122.6(2) . . ?
C48 C16 C18 120.0(2) . . ?
C48 C16 C46 59.68(18) . . ?
C3 C17 H17 119.3 . . ?
C3 C17 C38 121.4(3) . . ?
C38 C17 H17 119.3 . . ?
C4 C18 H18A 110.4 . . ?
C4 C18 H18B 110.4 . . ?
C16 C18 C4 106.76(16) . . ?
C16 C18 H18A 110.4 . . ?
C16 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C21 C19 H19 119.7 . . ?
C21 C19 C36 120.6(4) . . ?
C36 C19 H19 119.7 . . ?
N2 C20 C22 108.34(19) . . ?
N2 C20 C27 129.4(2) . . ?
C27 C20 C22 122.3(2) . . ?
C19 C21 H21 118.9 . . ?
C45 C21 C19 122.2(4) . . ?
C45 C21 H21 118.9 . . ?
C20 C22 C10 106.2(2) . . ?
C38 C22 C10 135.7(2) . . ?
C38 C22 C20 118.1(2) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C10 111.1(2) . . ?
N2 C24 H24 124.5 . . ?
C10 C24 H24 124.5 . . ?
N3 C25 H25 124.5 . . ?
N3 C25 C34 111.1(3) . . ?
C34 C25 H25 124.5 . . ?
N1 C26 H26 108.2 . . ?
N1 C26 C28 112.0(2) . . ?
N1 C26 C32 112.0(2) . . ?
C28 C26 H26 108.2 . . ?
C32 C26 H26 108.2 . . ?
C32 C26 C28 108.2(2) . . ?
C3 C27 C20 116.8(3) . . ?
C3 C27 H27 121.6 . . ?
C20 C27 H27 121.6 . . ?
C2 C28 C15 122.9(2) . . ?
C2 C28 C26 120.0(2) . . ?
C2 C28 C35 59.4(2) . . ?
C26 C28 C15 105.9(2) . . ?
C35 C28 C15 119.8(2) . . ?
C35 C28 C26 123.5(2) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C30 C14 120.0(3) . . ?
C7 C30 H30 120.0 . . ?
C14 C30 H30 120.0 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32 107.6 . . ?
C26 C32 C42 102.7(2) . . ?
C34 C32 C26 112.8(2) . . ?
C34 C32 H32 107.6 . . ?
C34 C32 C42 118.2(2) . . ?
C42 C32 H32 107.6 . . ?
C5 C33 H33 120.4 . . ?
C44 C33 C5 119.1(4) . . ?
C44 C33 H33 120.4 . . ?
C25 C34 C32 126.6(2) . . ?
C25 C34 C44 105.5(3) . . ?
C44 C34 C32 127.9(3) . . ?
C2 C35 C28 59.81(19) . . ?
C2 C35 H35A 117.8 . . ?
C2 C35 H35B 117.8 . . ?
C28 C35 H35A 117.8 . . ?
C28 C35 H35B 117.8 . . ?
H35A C35 H35B 114.9 . . ?
C19 C36 C39 117.3(3) . . ?
C19 C36 C42 123.6(3) . . ?
C39 C36 C42 119.0(3) . . ?
O3 C37 C42 111.5(3) . . ?
O7 C37 O3 122.6(3) . . ?
O7 C37 C42 125.6(3) . . ?
C17 C38 H38 120.2 . . ?
C22 C38 C17 119.5(3) . . ?
C22 C38 H38 120.2 . . ?
C36 C39 H39 119.6 . . ?
C43 C39 C36 120.9(4) . . ?
C43 C39 H39 119.6 . . ?
C1 C40 C9 120.8(3) . . ?
C1 C40 H40 119.6 . . ?
C9 C40 H40 119.6 . . ?
C13 C41 H41 121.9 . . ?
C13 C41 C47 116.1(4) . . ?
C47 C41 H41 121.9 . . ?
C15 C42 C32 102.1(2) . . ?
C36 C42 C15 115.3(2) . . ?
C36 C42 C32 111.0(2) . . ?
C36 C42 C37 110.8(2) . . ?
C37 C42 C15 106.4(2) . . ?
C37 C42 C32 110.7(2) . . ?
C39 C43 H43 119.6 . . ?
C45 C43 C39 120.8(4) . . ?
C45 C43 H43 119.6 . . ?
C13 C44 C34 106.8(3) . . ?
C33 C44 C13 118.6(3) . . ?
C33 C44 C34 134.5(3) . . ?
C21 C45 C43 118.3(4) . . ?
C21 C45 H45 120.9 . . ?
C43 C45 H45 120.9 . . ?
C16 C46 H46A 117.8 . . ?
C16 C46 H46B 117.8 . . ?
H46A C46 H46B 114.9 . . ?
C48 C46 C16 60.06(16) . . ?
C48 C46 H46A 117.8 . . ?
C48 C46 H46B 117.8 . . ?
C5 C47 C41 122.4(4) . . ?
C5 C47 H47 118.8 . . ?
C41 C47 H47 118.8 . . ?
C16 C48 H48A 117.7 . . ?
C16 C48 H48B 117.7 . . ?
C46 C48 C16 60.26(16) . . ?
C46 C48 H48A 117.7 . . ?
C46 C48 H48B 117.7 . . ?
H48A C48 H48B 114.9 . . ?

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
O2 N1 C26 C28 90.5(3) . . . . ?
O2 N1 C26 C32 -147.8(3) . . . . ?
O3 C37 C42 C15 -74.4(4) . . . . ?
O3 C37 C42 C32 175.3(3) . . . . ?
O3 C37 C42 C36 51.7(4) . . . . ?
O5 N4 C12 C6 145.9(2) . . . . ?
O5 N4 C12 C16 -95.8(3) . . . . ?
O6 N1 C26 C28 -86.7(3) . . . . ?
O6 N1 C26 C32 35.0(3) . . . . ?
O7 C37 C42 C15 99.0(5) . . . . ?
O7 C37 C42 C32 -11.3(5) . . . . ?
O7 C37 C42 C36 -134.9(4) . . . . ?
O8 N4 C12 C6 -36.0(3) . . . . ?
O8 N4 C12 C16 82.3(3) . . . . ?
N1 C26 C28 C2 -81.5(3) . . . . ?
N1 C26 C28 C15 133.8(2) . . . . ?
N1 C26 C28 C35 -10.3(3) . . . . ?
N1 C26 C32 C34 77.9(3) . . . . ?
N1 C26 C32 C42 -153.8(2) . . . . ?
N2 C20 C22 C10 0.6(3) . . . . ?
N2 C20 C22 C38 -179.2(2) . . . . ?
N2 C20 C27 C3 -179.7(3) . . . . ?
N3 C13 C41 C47 -178.6(3) . . . . ?
N3 C13 C44 C33 179.0(2) . . . . ?
N3 C13 C44 C34 0.8(3) . . . . ?
N3 C25 C34 C32 179.2(2) . . . . ?
N3 C25 C34 C44 0.0(3) . . . . ?
N4 C12 C16 C18 -138.3(2) . . . . ?
N4 C12 C16 C46 77.4(3) . . . . ?
N4 C12 C16 C48 5.5(3) . . . . ?
C1 C4 C6 C10 -47.8(3) . . . . ?
C1 C4 C6 C12 81.8(2) . . . . ?
C1 C4 C8 O1 -65.3(2) . . . . ?
C1 C4 C8 O4 116.2(3) . . . . ?
C1 C4 C18 C16 -90.8(2) . . . . ?
C1 C14 C30 C7 0.7(4) . . . . ?
C3 C17 C38 C22 -0.6(4) . . . . ?
C4 C1 C14 C30 178.7(2) . . . . ?
C4 C1 C40 C9 -178.7(3) . . . . ?
C4 C6 C10 C22 79.6(3) . . . . ?
C4 C6 C10 C24 -107.3(2) . . . . ?
C4 C6 C12 N4 157.39(17) . . . . ?
C4 C6 C12 C16 35.8(2) . . . . ?
C5 C33 C44 C13 -1.2(4) . . . . ?
C5 C33 C44 C34 176.4(3) . . . . ?
C6 C4 C8 O1 169.79(18) . . . . ?
C6 C4 C8 O4 -8.7(3) . . . . ?
C6 C4 C18 C16 30.6(2) . . . . ?
C6 C10 C22 C20 173.5(2) . . . . ?
C6 C10 C22 C38 -6.8(4) . . . . ?
C6 C10 C24 N2 -174.4(2) . . . . ?
C6 C12 C16 C18 -16.7(2) . . . . ?
C6 C12 C16 C46 -161.1(2) . . . . ?
C6 C12 C16 C48 127.0(2) . . . . ?
C7 C9 C40 C1 -0.6(5) . . . . ?
C8 C4 C6 C10 75.4(2) . . . . ?
C8 C4 C6 C12 -154.97(17) . . . . ?
C8 C4 C18 C16 146.58(17) . . . . ?
C9 C7 C30 C14 -0.4(4) . . . . ?
C10 C6 C12 N4 -70.0(2) . . . . ?
C10 C6 C12 C16 168.43(17) . . . . ?
C10 C22 C38 C17 179.5(3) . . . . ?
C11 N3 C13 C41 2.5(5) . . . . ?
C11 N3 C13 C44 -175.7(3) . . . . ?
C11 N3 C25 C34 175.5(3) . . . . ?
C12 C6 C10 C22 -44.2(3) . . . . ?
C12 C6 C10 C24 128.9(2) . . . . ?
C12 C16 C18 C4 -9.3(2) . . . . ?
C12 C16 C46 C48 -112.0(2) . . . . ?
C12 C16 C48 C46 110.2(2) . . . . ?
C13 N3 C25 C34 0.5(3) . . . . ?
C13 C41 C47 C5 1.2(6) . . . . ?
C14 C1 C4 C6 -85.4(2) . . . . ?
C14 C1 C4 C8 151.23(19) . . . . ?
C14 C1 C4 C18 29.5(3) . . . . ?
C14 C1 C40 C9 0.8(4) . . . . ?
C15 C28 C35 C2 112.9(3) . . . . ?
C17 C3 C27 C20 -1.1(5) . . . . ?
C18 C4 C6 C10 -169.98(19) . . . . ?
C18 C4 C6 C12 -40.37(19) . . . . ?
C18 C4 C8 O1 59.6(2) . . . . ?
C18 C4 C8 O4 -118.8(3) . . . . ?
C18 C16 C46 C48 108.9(2) . . . . ?
C18 C16 C48 C46 -110.7(2) . . . . ?
C19 C21 C45 C43 -1.2(7) . . . . ?
C19 C36 C39 C43 0.4(5) . . . . ?
C19 C36 C42 C15 -16.5(4) . . . . ?
C19 C36 C42 C32 99.0(3) . . . . ?
C19 C36 C42 C37 -137.5(3) . . . . ?
C20 N2 C24 C10 0.2(3) . . . . ?
C20 C22 C38 C17 -0.9(4) . . . . ?
C21 C19 C36 C39 -1.7(5) . . . . ?
C21 C19 C36 C42 -178.8(3) . . . . ?
C22 C10 C24 N2 0.2(3) . . . . ?
C22 C20 C27 C3 -0.5(4) . . . . ?
C23 O3 C37 O7 5.1(7) . . . . ?
C23 O3 C37 C42 178.7(4) . . . . ?
C24 N2 C20 C22 -0.5(3) . . . . ?
C24 N2 C20 C27 178.9(3) . . . . ?
C24 C10 C22 C20 -0.5(2) . . . . ?
C24 C10 C22 C38 179.2(3) . . . . ?
C25 N3 C13 C41 177.4(3) . . . . ?
C25 N3 C13 C44 -0.8(3) . . . . ?
C25 C34 C44 C13 -0.4(3) . . . . ?
C25 C34 C44 C33 -178.3(3) . . . . ?
C26 C28 C35 C2 -107.8(3) . . . . ?
C26 C32 C34 C25 36.7(4) . . . . ?
C26 C32 C34 C44 -144.3(3) . . . . ?
C26 C32 C42 C15 38.0(3) . . . . ?
C26 C32 C42 C36 -85.5(3) . . . . ?
C26 C32 C42 C37 151.0(3) . . . . ?
C27 C3 C17 C38 1.6(5) . . . . ?
C27 C20 C22 C10 -178.8(2) . . . . ?
C27 C20 C22 C38 1.4(4) . . . . ?
C28 C15 C42 C32 -32.8(3) . . . . ?
C28 C15 C42 C36 87.7(3) . . . . ?
C28 C15 C42 C37 -149.0(2) . . . . ?
C28 C26 C32 C34 -158.3(2) . . . . ?
C28 C26 C32 C42 -30.0(3) . . . . ?
C29 O1 C8 O4 0.8(4) . . . . ?
C29 O1 C8 C4 -177.7(2) . . . . ?
C30 C7 C9 C40 0.4(5) . . . . ?
C31 N2 C20 C22 178.6(2) . . . . ?
C31 N2 C20 C27 -2.1(4) . . . . ?
C31 N2 C24 C10 -178.9(2) . . . . ?
C32 C26 C28 C2 154.6(2) . . . . ?
C32 C26 C28 C15 9.9(3) . . . . ?
C32 C26 C28 C35 -134.1(3) . . . . ?
C32 C34 C44 C13 -179.7(2) . . . . ?
C32 C34 C44 C33 2.5(5) . . . . ?
C33 C5 C47 C41 -1.8(6) . . . . ?
C34 C32 C42 C15 162.8(2) . . . . ?
C34 C32 C42 C36 39.4(3) . . . . ?
C34 C32 C42 C37 -84.2(3) . . . . ?
C35 C2 C28 C15 -107.8(3) . . . . ?
C35 C2 C28 C26 113.6(3) . . . . ?
C36 C19 C21 C45 2.3(7) . . . . ?
C36 C39 C43 C45 0.6(6) . . . . ?
C39 C36 C42 C15 166.5(3) . . . . ?
C39 C36 C42 C32 -78.0(3) . . . . ?
C39 C36 C42 C37 45.5(4) . . . . ?
C39 C43 C45 C21 -0.2(7) . . . . ?
C40 C1 C4 C6 94.1(2) . . . . ?
C40 C1 C4 C8 -29.3(3) . . . . ?
C40 C1 C4 C18 -151.0(2) . . . . ?
C40 C1 C14 C30 -0.8(3) . . . . ?
C41 C13 C44 C33 0.7(4) . . . . ?
C41 C13 C44 C34 -177.5(3) . . . . ?
C42 C15 C28 C2 -128.5(3) . . . . ?
C42 C15 C28 C26 15.0(3) . . . . ?
C42 C15 C28 C35 160.6(2) . . . . ?
C42 C32 C34 C25 -83.0(3) . . . . ?
C42 C32 C34 C44 96.1(3) . . . . ?
C42 C36 C39 C43 177.6(3) . . . . ?
C44 C13 C41 C47 -0.7(5) . . . . ?
C46 C16 C18 C4 135.2(2) . . . . ?
C47 C5 C33 C44 1.8(5) . . . . ?
C48 C16 C18 C4 -154.2(2) . . . . ?

_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 2.197
_oxdiff_exptl_absorpt_empirical_full_min 0.451
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate/petroleum ether'
####################################################################### 
# 
# 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_220118f_auto
_database_code_depnum_ccdc_archive 'CCDC 2143508'
loop_
_audit_author_name
_audit_author_address
'Xiaoxun Li'
;Shandong University
China
;
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 N O5'
_chemical_formula_sum            'C21 H19 N O5'
_chemical_formula_weight         365.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         CO
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                   7.2248(3)
_cell_length_b                   10.9399(4)
_cell_length_c                   12.5947(5)
_cell_angle_alpha                115.361(4)
_cell_angle_beta                 100.031(3)
_cell_angle_gamma                95.232(3)
_cell_volume                     870.27(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8661
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      75.7480
_cell_measurement_theta_min      3.9710
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22711
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.059
_diffrn_reflns_theta_max         67.059
_diffrn_reflns_theta_min         3.998
_diffrn_ambient_temperature      173(2)
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  75.00   1.00    0.10    --   48.45  38.00 120.00   39
  2  ω     34.00  69.00   1.00    0.10    --   48.45  57.00 150.00   35
  3  ω     28.00  53.00   1.00    0.10    --   48.45  77.00 120.00   25
  4  ω     37.00  66.00   1.00    0.10    --   48.45  38.00  60.00   29
  5  ω     73.00 115.00   1.00    0.10    --   48.45  52.00 -87.00   42
  6  ω     66.00 101.00   1.00    0.10    --   48.45  38.00-120.00   35
  7  ω     37.00  62.00   1.00    0.10    --   48.45  38.00-120.00   25
  8  ω     33.00  59.00   1.00    0.10    --   54.00  77.00  33.99   26
  9  ω     43.00  74.00   1.00    0.10    --   66.00  77.00  92.43   31
 10  ω     47.00  73.00   1.00    0.10    --   70.00  77.00 105.36   26
 11  ω     51.00  82.00   1.00    0.10    --   74.00  77.00  39.40   31
 12  ω     32.00  58.00   1.00    0.10    --   54.00  77.00 -13.82   26
 13  ω     48.00  74.00   1.00    0.10    --   70.00  77.00-144.56   26
 14  ω    105.00 178.00   1.00    0.31    --  106.49  77.00 -90.00   73
 15  ω     91.00 172.00   1.00    0.31    --  106.49  77.00   0.00   81
 16  ω     36.00  61.00   1.00    0.10    --   58.00  76.00 -58.23   25
 17  ω     46.00  78.00   1.00    0.10    --   66.00  75.00-109.39   32
 18  ω     35.00  61.00   1.00    0.10    --   54.00  75.00-150.13   26
 19  ω     65.00  90.00   1.00    0.10    --   54.00  75.00-150.13   25
 20  ω     36.00  63.00   1.00    0.10    --   58.00  75.00  62.61   27
 21  ω     95.00 153.00   1.00    0.31    --  106.49  77.00 150.00   58
 22  ω     86.00 177.00   1.00    0.31    --  106.49  77.00 120.00   91
 23  ω     37.00  63.00   1.00    0.10    --   58.00  74.00 136.90   26
 24  ω     94.00 120.00   1.00    0.10    --   58.00  75.00  62.61   26
 25  ω     35.00  61.00   1.00    0.10    --   54.00  74.00-114.14   26
 26  ω     43.00  69.00   1.00    0.10    --   62.00  71.00-179.38   26
 27  ω     94.00 132.00   1.00    0.31    --  106.49  57.00-150.00   38
 28  ω    135.00 177.00   1.00    0.31    --  106.49  57.00-150.00   42
 29  ω    141.00 177.00   1.00    0.31    --  106.49  57.00-180.00   36
 30  ω     95.00 169.00   1.00    0.31    --  106.49  52.00 -87.00   74
 31  ω     98.00 176.00   1.00    0.31    --  106.49  38.00 -30.00   78
 32  ω    116.00 172.00   1.00    0.31    --  106.49  19.00  90.00   56
 33  ω     17.00  42.00   1.00    0.10    --   46.00  90.00-171.15   25
 34  ω     -8.00  17.00   1.00    0.10    --   26.00 101.00 -68.04   25
 35  ω     15.00  40.00   1.00    0.10    --   42.00  91.00  26.41   25
 36  ω      5.00  35.00   1.00    0.10    --   34.00  92.00  -9.45   30
 37  ω    -63.00 -37.00   1.00    0.10    --   10.00 172.00 103.96   26
 38  ω    -63.00 -17.00   1.00    0.31    --  -86.25  57.00  90.00   46
 39  ω    -59.00 -32.00   1.00    0.10    --  -48.45  52.00 -87.00   27
 40  ω    -31.00  18.00   1.00    0.10    --  -48.45  52.00 -87.00   49
 41  ω    -51.00 -14.00   1.00    0.31    --  -86.25  52.00 -87.00   37
 42  ω   -136.00-104.00   1.00    0.31    --  -86.25 -38.00 -30.00   32
 43  ω   -127.00-101.00   1.00    0.10    --  -66.00 -77.00 -46.02   26
 44  ω    -99.00 -63.00   1.00    0.31    --  -86.25 -77.00 -30.00   36
 45  ω    -69.00 -43.00   1.00    0.10    --  -66.00 -77.00 -46.02   26
 46  ω    -90.00 -64.00   1.00    0.31    --  -86.25 -77.00-180.00   26
 47  ω   -157.00-114.00   1.00    0.31    --  -86.25 -77.00-180.00   43
 48  ω   -157.00-108.00   1.00    0.31    --  -86.25 -77.00   0.00   49
 49  ω    -90.00 -63.00   1.00    0.31    --  -86.25 -77.00   0.00   27
 50  ω    -88.00 -63.00   1.00    0.31    --  -86.25 -77.00  30.00   25
 51  ω   -142.00-106.00   1.00    0.31    --  -86.25 -77.00  30.00   36
 52  ω   -153.00-128.00   1.00    0.31    --  -86.25 -77.00 120.00   25
 53  ω   -159.00-110.00   1.00    0.31    --  -86.25 -77.00  90.00   49
 54  ω   -102.00 -63.00   1.00    0.31    --  -86.25 -77.00 120.00   39
 55  ω    -92.00 -66.00   1.00    0.31    --  -86.25 -77.00  90.00   26
 56  ω    -89.00 -64.00   1.00    0.31    --  -86.25 -77.00  60.00   25
 57  ω    -95.00 -64.00   1.00    0.31    --  -86.25 -75.00 136.03   31
 58  ω    -56.00 -31.00   1.00    0.10    --  -54.00 -76.00  55.42   25
 59  ω    -92.00 -64.00   1.00    0.31    --  -86.25 -76.00 -18.24   28
 60  ω    -79.00 -54.00   1.00    0.31    --  -74.00 -73.00 -87.20   25
 61  ω    -93.00 -66.00   1.00    0.31    --  -86.25 -73.00-133.98   27
 62  ω   -158.00-111.00   1.00    0.31    --  -86.25 -73.00-133.98   47
 63  ω   -153.00-128.00   1.00    0.31    --  -86.25 -73.00-112.54   25
 64  ω   -112.00 -65.00   1.00    0.31    --  -86.25 -73.00-112.54   47
 65  ω    -91.00 -66.00   1.00    0.31    --  -86.25 -72.00 -90.44   25
 66  ω    -99.00 -67.00   1.00    0.31    --  -86.25 -77.00 -90.00   32
 67  ω    -80.00 -54.00   1.00    0.31    --  -74.00 -73.00 -12.18   26
 68  ω    -71.00 -45.00   1.00    0.10    --  -66.00 -72.00  27.62   26
 69  ω    -90.00 -65.00   1.00    0.31    --  -86.25 -72.00  91.68   25
 70  ω    -90.00 -65.00   1.00    0.31    --  -86.25 -73.00 156.45   25
 71  ω   -142.00-116.00   1.00    0.31    --  -86.25 -73.00 156.45   26
 72  ω   -149.00-123.00   1.00    0.31    --  -86.25 -70.00 -57.97   26
 73  ω    -94.00 -66.00   1.00    0.31    --  -86.25 -71.00-171.12   28
 74  ω    -99.00 -68.00   1.00    0.31    --  -86.25 -69.00-154.18   31
 75  ω   -156.00-130.00   1.00    0.31    --  -86.25 -69.00-154.18   26
 76  ω   -101.00 -66.00   1.00    0.31    --  -86.25 -70.00 -57.97   35
 77  ω    -87.00 -52.00   1.00    0.31    --  -70.00 -68.00 -67.54   35
 78  ω   -125.00 -70.00   1.00    0.31    --  -86.25 -65.00 -89.17   55
 79  ω   -146.00 -92.00   1.00    0.31    --  -74.00 -64.00-118.57   54
 80  ω    -81.00 -56.00   1.00    0.31    --  -74.00 -64.00-118.57   25
 81  ω   -118.00 -70.00   1.00    0.31    --  -86.25 -64.00  28.06   48
 82  ω   -141.00 -71.00   1.00    0.31    --  -86.25 -61.00  53.45   70
 83  ω    -78.00 -52.00   1.00    0.31    --  -70.00 -68.00 129.03   26
 84  ω    -68.00 -43.00   1.00    0.10    --  -62.00 -68.00 170.89   25
 85  ω    -80.00 -55.00   1.00    0.31    --  -74.00 -67.00 154.56   25
 86  ω   -159.00-107.00   1.00    0.31    --  -86.25 -52.00 127.00   52
 87  ω   -158.00-120.00   1.00    0.31    --  -86.25-125.00 120.00   38
 88  ω   -118.00 -84.00   1.00    0.10    --  -48.45 -52.00 127.00   34
 89  ω    -78.00 -38.00   1.00    0.10    --  -48.45 -52.00 127.00   40
 90  ω    -53.00 -27.00   1.00    0.10    --  -48.45 -77.00 -90.00   26
 91  ω    -22.00  56.00   1.00    0.10    --   48.45 -52.00 127.00   78
 92  ω     66.00 107.00   1.00    0.31    --  106.49-112.00 122.18   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0405614000
_diffrn_orient_matrix_UB_12      0.1561602000
_diffrn_orient_matrix_UB_13      0.0835381000
_diffrn_orient_matrix_UB_21      -0.1962526000
_diffrn_orient_matrix_UB_22      -0.0124758000
_diffrn_orient_matrix_UB_23      0.0303162000
_diffrn_orient_matrix_UB_31      0.0916758000
_diffrn_orient_matrix_UB_32      -0.0247909000
_diffrn_orient_matrix_UB_33      0.1073374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2648
_reflns_number_total             3098
_reflns_odcompleteness_completeness 96.97
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+0.2713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0984
_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. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim N1 \\sim C1 \\sim C2 \\sim C3
\\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim
C20 \\sim C21: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
3.a Ternary CH refined with riding coordinates:
 C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13), C15(H15), C16(H16),
 C19(H19)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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 0.02366(14) 0.24489(10) 0.61240(9) 0.0266(2) Uani 1 1 d . U . . .
O2 O -0.10839(15) 0.43041(11) 0.64137(11) 0.0366(3) Uani 1 1 d . U . . .
O3 O 0.72214(15) 0.45695(11) 0.86671(10) 0.0342(3) Uani 1 1 d . U . . .
O4 O 0.42797(14) 0.17683(10) 0.61805(9) 0.0258(2) Uani 1 1 d . U . . .
O5 O 0.75363(15) 0.24462(12) 0.77347(11) 0.0370(3) Uani 1 1 d . U . . .
N1 N 0.66163(17) 0.33701(13) 0.79214(11) 0.0263(3) Uani 1 1 d . U . . .
C1 C 0.34737(19) 0.34151(14) 0.55798(13) 0.0234(3) Uani 1 1 d . U . . .
C2 C 0.2284(2) 0.15048(15) 0.78995(14) 0.0304(3) Uani 1 1 d . U . . .
H2A H 0.245346 0.067641 0.720495 0.036 Uiso 1 1 calc R U . . .
H2B H 0.099081 0.146516 0.805865 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1189(2) 0.67443(15) 0.89695(14) 0.0286(3) Uani 1 1 d . U . . .
H3 H 0.050648 0.618462 0.923176 0.034 Uiso 1 1 calc R U . . .
C4 C 0.38641(19) 0.41314(14) 0.69384(13) 0.0220(3) Uani 1 1 d . U . . .
H4 H 0.495451 0.492659 0.727427 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3129(3) 0.83889(17) 0.82097(17) 0.0386(4) Uani 1 1 d . U . . .
H5 H 0.379622 0.895175 0.794381 0.046 Uiso 1 1 calc R U . . .
C6 C 0.37352(19) 0.20683(15) 0.52156(13) 0.0237(3) Uani 1 1 d . U . . .
C7 C 0.1207(2) 0.81500(16) 0.94923(15) 0.0343(4) Uani 1 1 d . U . . .
H7 H 0.054240 0.854542 1.010988 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3346(2) 0.28768(14) 0.81371(13) 0.0233(3) Uani 1 1 d . U . . .
C9 C 0.2739(2) 0.15428(17) 0.31614(14) 0.0335(4) Uani 1 1 d . U . . .
H9 H 0.248411 0.091164 0.232716 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2467(2) 0.41551(14) 0.85754(13) 0.0235(3) Uani 1 1 d . U . . .
H10A H 0.333174 0.490081 0.931753 0.028 Uiso 1 1 calc R U . . .
H10B H 0.123137 0.395779 0.876215 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2823(2) 0.38318(16) 0.47113(14) 0.0288(3) Uani 1 1 d . U . . .
H11 H 0.263377 0.475046 0.494005 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2161(2) 0.61402(14) 0.80632(13) 0.0244(3) Uani 1 1 d . U . . .
C13 C 0.2449(2) 0.28797(17) 0.34936(15) 0.0336(4) Uani 1 1 d . U . . .
H13 H 0.199252 0.314999 0.288746 0.040 Uiso 1 1 calc R U . . .
C14 C 0.44755(19) 0.29839(14) 0.72541(13) 0.0228(3) Uani 1 1 d . U . . .
C15 C 0.3108(2) 0.69813(16) 0.76814(15) 0.0325(4) Uani 1 1 d . U . . .
H15 H 0.374947 0.658955 0.705075 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3395(2) 0.11025(16) 0.40210(14) 0.0293(3) Uani 1 1 d . U . . .
H16 H 0.359812 0.018738 0.379709 0.035 Uiso 1 1 calc R U . . .
C17 C -0.1348(2) 0.16019(16) 0.51141(15) 0.0345(4) Uani 1 1 d . U . . .
H17A H -0.131793 0.184498 0.445260 0.052 Uiso 1 1 calc R U . . .
H17B H -0.255214 0.175405 0.536406 0.052 Uiso 1 1 calc R U . . .
H17C H -0.125203 0.063057 0.483884 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0241(2) 0.38017(14) 0.66388(13) 0.0235(3) Uani 1 1 d . U . . .
C19 C 0.2188(2) 0.89761(16) 0.91174(16) 0.0381(4) Uani 1 1 d . U . . .
H19 H 0.221454 0.994043 0.948150 0.046 Uiso 1 1 calc R U . . .
C20 C 0.21537(19) 0.45950(14) 0.75472(13) 0.0220(3) Uani 1 1 d . U . . .
C21 C 0.3964(2) 0.22509(16) 0.89694(14) 0.0296(3) Uani 1 1 d . U . . .
H21A H 0.516488 0.188132 0.893033 0.036 Uiso 1 1 calc R U . . .
H21B H 0.370182 0.267029 0.978427 0.036 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 C17 1.4412(18) . ?
O1 C18 1.3368(17) . ?
O2 C18 1.1972(18) . ?
O3 N1 1.2213(16) . ?
O4 C6 1.3921(18) . ?
O4 C14 1.4056(17) . ?
O5 N1 1.2215(16) . ?
N1 C14 1.5495(18) . ?
C1 C4 1.505(2) . ?
C1 C6 1.385(2) . ?
C1 C11 1.383(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C8 1.502(2) . ?
C2 C21 1.504(2) . ?
C3 H3 0.9500 . ?
C3 C7 1.387(2) . ?
C3 C12 1.397(2) . ?
C4 H4 1.0000 . ?
C4 C14 1.548(2) . ?
C4 C20 1.5759(18) . ?
C5 H5 0.9500 . ?
C5 C15 1.389(2) . ?
C5 C19 1.379(2) . ?
C6 C16 1.379(2) . ?
C7 H7 0.9500 . ?
C7 C19 1.381(2) . ?
C8 C10 1.5120(19) . ?
C8 C14 1.526(2) . ?
C8 C21 1.508(2) . ?
C9 H9 0.9500 . ?
C9 C13 1.386(2) . ?
C9 C16 1.392(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C20 1.553(2) . ?
C11 H11 0.9500 . ?
C11 C13 1.395(2) . ?
C12 C15 1.387(2) . ?
C12 C20 1.5284(19) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.534(2) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
C18 O1 C17 116.22(11) . . ?
C6 O4 C14 107.67(10) . . ?
O3 N1 O5 124.63(13) . . ?
O3 N1 C14 116.99(11) . . ?
O5 N1 C14 118.15(12) . . ?
C6 C1 C4 108.51(12) . . ?
C11 C1 C4 132.22(13) . . ?
C11 C1 C6 119.12(14) . . ?
H2A C2 H2B 114.9 . . ?
C8 C2 H2A 117.7 . . ?
C8 C2 H2B 117.7 . . ?
C8 C2 C21 60.22(10) . . ?
C21 C2 H2A 117.7 . . ?
C21 C2 H2B 117.7 . . ?
C7 C3 H3 119.5 . . ?
C7 C3 C12 120.95(15) . . ?
C12 C3 H3 119.5 . . ?
C1 C4 H4 110.0 . . ?
C1 C4 C14 101.32(11) . . ?
C1 C4 C20 118.67(12) . . ?
C14 C4 H4 110.0 . . ?
C14 C4 C20 106.36(11) . . ?
C20 C4 H4 110.0 . . ?
C15 C5 H5 119.7 . . ?
C19 C5 H5 119.7 . . ?
C19 C5 C15 120.51(16) . . ?
C1 C6 O4 112.98(12) . . ?
C16 C6 O4 123.30(13) . . ?
C16 C6 C1 123.64(14) . . ?
C3 C7 H7 119.9 . . ?
C19 C7 C3 120.18(15) . . ?
C19 C7 H7 119.9 . . ?
C2 C8 C10 121.64(12) . . ?
C2 C8 C14 120.28(12) . . ?
C2 C8 C21 59.96(10) . . ?
C10 C8 C14 105.82(11) . . ?
C21 C8 C10 120.35(12) . . ?
C21 C8 C14 123.69(12) . . ?
C13 C9 H9 119.2 . . ?
C13 C9 C16 121.57(15) . . ?
C16 C9 H9 119.2 . . ?
C8 C10 H10A 110.3 . . ?
C8 C10 H10B 110.3 . . ?
C8 C10 C20 107.32(11) . . ?
H10A C10 H10B 108.5 . . ?
C20 C10 H10A 110.3 . . ?
C20 C10 H10B 110.3 . . ?
C1 C11 H11 120.6 . . ?
C1 C11 C13 118.85(14) . . ?
C13 C11 H11 120.6 . . ?
C3 C12 C20 118.88(13) . . ?
C15 C12 C3 118.07(13) . . ?
C15 C12 C20 123.04(13) . . ?
C9 C13 C11 120.50(15) . . ?
C9 C13 H13 119.7 . . ?
C11 C13 H13 119.7 . . ?
O4 C14 N1 106.42(10) . . ?
O4 C14 C4 109.33(11) . . ?
O4 C14 C8 115.77(11) . . ?
C4 C14 N1 110.89(11) . . ?
C8 C14 N1 106.43(11) . . ?
C8 C14 C4 107.98(11) . . ?
C5 C15 H15 119.6 . . ?
C12 C15 C5 120.83(15) . . ?
C12 C15 H15 119.6 . . ?
C6 C16 C9 116.32(14) . . ?
C6 C16 H16 121.8 . . ?
C9 C16 H16 121.8 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C20 110.58(11) . . ?
O2 C18 O1 123.84(13) . . ?
O2 C18 C20 125.59(13) . . ?
C5 C19 C7 119.43(15) . . ?
C5 C19 H19 120.3 . . ?
C7 C19 H19 120.3 . . ?
C10 C20 C4 102.50(11) . . ?
C12 C20 C4 114.06(11) . . ?
C12 C20 C10 110.62(11) . . ?
C12 C20 C18 109.37(11) . . ?
C18 C20 C4 110.05(11) . . ?
C18 C20 C10 110.06(11) . . ?
C2 C21 C8 59.81(10) . . ?
C2 C21 H21A 117.8 . . ?
C2 C21 H21B 117.8 . . ?
C8 C21 H21A 117.8 . . ?
C8 C21 H21B 117.8 . . ?
H21A C21 H21B 114.9 . . ?

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 C18 C20 C4 50.57(15) . . . . ?
O1 C18 C20 C10 -61.68(14) . . . . ?
O1 C18 C20 C12 176.60(11) . . . . ?
O2 C18 C20 C4 -129.75(15) . . . . ?
O2 C18 C20 C10 118.00(16) . . . . ?
O2 C18 C20 C12 -3.7(2) . . . . ?
O3 N1 C14 O4 158.55(12) . . . . ?
O3 N1 C14 C4 39.75(16) . . . . ?
O3 N1 C14 C8 -77.44(15) . . . . ?
O4 C6 C16 C9 175.89(13) . . . . ?
O5 N1 C14 O4 -26.81(17) . . . . ?
O5 N1 C14 C4 -145.61(13) . . . . ?
O5 N1 C14 C8 97.20(14) . . . . ?
C1 C4 C14 O4 -4.25(14) . . . . ?
C1 C4 C14 N1 112.77(12) . . . . ?
C1 C4 C14 C8 -130.99(11) . . . . ?
C1 C4 C20 C10 136.13(13) . . . . ?
C1 C4 C20 C12 -104.26(14) . . . . ?
C1 C4 C20 C18 19.07(17) . . . . ?
C1 C6 C16 C9 -0.6(2) . . . . ?
C1 C11 C13 C9 -0.5(2) . . . . ?
C2 C8 C10 C20 -113.31(14) . . . . ?
C2 C8 C14 O4 6.35(19) . . . . ?
C2 C8 C14 N1 -111.66(14) . . . . ?
C2 C8 C14 C4 129.23(14) . . . . ?
C3 C7 C19 C5 0.8(3) . . . . ?
C3 C12 C15 C5 1.7(2) . . . . ?
C3 C12 C20 C4 -157.54(13) . . . . ?
C3 C12 C20 C10 -42.62(17) . . . . ?
C3 C12 C20 C18 78.76(16) . . . . ?
C4 C1 C6 O4 -0.34(16) . . . . ?
C4 C1 C6 C16 176.45(13) . . . . ?
C4 C1 C11 C13 -174.77(14) . . . . ?
C6 O4 C14 N1 -115.56(12) . . . . ?
C6 O4 C14 C4 4.26(14) . . . . ?
C6 O4 C14 C8 126.43(12) . . . . ?
C6 C1 C4 C14 2.72(14) . . . . ?
C6 C1 C4 C20 -113.19(14) . . . . ?
C6 C1 C11 C13 0.0(2) . . . . ?
C7 C3 C12 C15 -1.5(2) . . . . ?
C7 C3 C12 C20 177.94(14) . . . . ?
C8 C10 C20 C4 -32.06(14) . . . . ?
C8 C10 C20 C12 -154.04(11) . . . . ?
C8 C10 C20 C18 84.99(13) . . . . ?
C10 C8 C14 O4 -136.47(12) . . . . ?
C10 C8 C14 N1 105.52(12) . . . . ?
C10 C8 C14 C4 -13.58(15) . . . . ?
C10 C8 C21 C2 111.32(15) . . . . ?
C11 C1 C4 C14 177.92(15) . . . . ?
C11 C1 C4 C20 62.0(2) . . . . ?
C11 C1 C6 O4 -176.28(12) . . . . ?
C11 C1 C6 C16 0.5(2) . . . . ?
C12 C3 C7 C19 0.2(2) . . . . ?
C13 C9 C16 C6 0.1(2) . . . . ?
C14 O4 C6 C1 -2.52(15) . . . . ?
C14 O4 C6 C16 -179.33(13) . . . . ?
C14 C4 C20 C10 22.95(13) . . . . ?
C14 C4 C20 C12 142.56(12) . . . . ?
C14 C4 C20 C18 -94.11(13) . . . . ?
C14 C8 C10 C20 28.88(14) . . . . ?
C14 C8 C21 C2 -108.33(15) . . . . ?
C15 C5 C19 C7 -0.5(3) . . . . ?
C15 C12 C20 C4 21.8(2) . . . . ?
C15 C12 C20 C10 136.75(15) . . . . ?
C15 C12 C20 C18 -101.87(16) . . . . ?
C16 C9 C13 C11 0.4(2) . . . . ?
C17 O1 C18 O2 10.0(2) . . . . ?
C17 O1 C18 C20 -170.33(12) . . . . ?
C19 C5 C15 C12 -0.7(3) . . . . ?
C20 C4 C14 O4 120.40(12) . . . . ?
C20 C4 C14 N1 -122.57(12) . . . . ?
C20 C4 C14 C8 -6.33(14) . . . . ?
C20 C12 C15 C5 -177.67(15) . . . . ?
C21 C2 C8 C10 -109.23(15) . . . . ?
C21 C2 C8 C14 113.85(15) . . . . ?
C21 C8 C10 C20 175.39(12) . . . . ?
C21 C8 C14 O4 78.44(17) . . . . ?
C21 C8 C14 N1 -39.56(17) . . . . ?
C21 C8 C14 C4 -158.67(13) . . . . ?

_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.888
