# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_788
_database_code_depnum_ccdc_archive 'CCDC 1953177'
loop_
_audit_author_name
_audit_author_address
'Eric '
;CCDC
China
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H20 O7'
_chemical_formula_sum            'C21 H20 O7'
_chemical_formula_weight         384.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 O7'
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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   12.1107(2)
_cell_length_b                   12.1107(2)
_cell_length_c                   52.4973(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7699.7(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    27012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2550
_cell_measurement_theta_min      3.9090
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            52528
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.580
_diffrn_reflns_theta_max         66.580
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_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    -30.00  54.00   1.00    1.00    --   34.86 -38.00   0.00   84
  2  ω      1.00  72.00   1.00    1.00    --   34.86 -99.00 -60.00   71
  3  ω     13.00  73.00   1.00    1.00    --   34.86 -99.00-180.00   60
  4  ω     36.00 106.00   1.00   10.00    --  105.25 -94.00-150.00   70
  5  ω     43.00 129.00   1.00   10.00    --  105.25 -77.00 -90.00   86
  6  ω     88.00 116.00   1.00   10.00    --  105.25-111.00   0.00   28
  7  ω     81.00 107.00   1.00   10.00    --  105.25 -94.00 120.00   26
  8  ω     43.00  68.00   1.00   10.00    --  105.25-111.00   0.00   25
  9  ω     36.00 106.00   1.00   10.00    --  105.25 -94.00  60.00   70
 10  ω     39.00 123.00   1.00   10.00    --  105.25 -61.00  60.00   84
 11  ω     84.00 175.00   1.00   10.00    --  105.25  30.00 -30.00   91
 12  ω    147.00 172.00   1.00   10.00    --  105.25  61.00 -30.00   25
 13  ω    125.00 173.00   1.00   10.00    --  105.25  77.00  30.00   48
 14  ω    129.00 173.00   1.00   10.00    --  105.25  77.00  60.00   44
 15  ω    114.00 173.00   1.00   10.00    --  105.25  77.00   0.00   59
 16  ω    121.00 168.00   1.00   10.00    --  105.25  61.00 -60.00   47
 17  ω    148.00 173.00   1.00   10.00    --  105.25  77.00-150.00   25
 18  ω    124.00 166.00   1.00   10.00    --  105.25  61.00-180.00   42
 19  ω    125.00 161.00   1.00   10.00    --  105.25  77.00 -90.00   36
 20  ω     87.00 113.00   1.00   10.00    --  105.25  61.00 -30.00   26
 21  ω     87.00 112.00   1.00   10.00    --  105.25  61.00   0.00   25
 22  ω     87.00 112.00   1.00   10.00    --  105.25  61.00  30.00   25
 23  ω     87.00 112.00   1.00   10.00    --  105.25  61.00  60.00   25
 24  ω     87.00 172.00   1.00   10.00    --  105.25  61.00  90.00   85
 25  ω    112.00 173.00   1.00   10.00    --  105.25  77.00 120.00   61
 26  ω    116.00 167.00   1.00   10.00    --  105.25  77.00 150.00   51
 27  ω     87.00 113.00   1.00   10.00    --  105.25  61.00 150.00   26
 28  ω     87.00 112.00   1.00   10.00    --  105.25  61.00 120.00   25
 29  ω     84.00 129.00   1.00   10.00    --  105.25  30.00  90.00   45
 30  ω     84.00 109.00   1.00   10.00    --  105.25  30.00  60.00   25
 31  ω     84.00 115.00   1.00   10.00    --  105.25  30.00  30.00   31
 32  ω     79.00 104.00   1.00   10.00    --  105.25  77.00 120.00   25
 33  ω     79.00 104.00   1.00   10.00    --  105.25  77.00  90.00   25
 34  ω     79.00 104.00   1.00   10.00    --  105.25  77.00  60.00   25
 35  ω     79.00 104.00   1.00   10.00    --  105.25  77.00  30.00   25
 36  ω     79.00 104.00   1.00   10.00    --  105.25  77.00   0.00   25
 37  ω     79.00 104.00   1.00   10.00    --  105.25  77.00 -30.00   25
 38  ω     87.00 115.00   1.00   10.00    --  105.25  61.00 -60.00   28
 39  ω     87.00 113.00   1.00   10.00    --  105.25  61.00 -90.00   26
 40  ω     87.00 172.00   1.00   10.00    --  105.25  61.00-120.00   85
 41  ω     87.00 160.00   1.00   10.00    --  105.25  61.00-150.00   73
 42  ω     84.00 119.00   1.00   10.00    --  105.25  30.00-180.00   35
 43  ω     87.00 121.00   1.00   10.00    --  105.25  61.00-180.00   34
 44  ω     79.00 104.00   1.00   10.00    --  105.25  77.00 -90.00   25
 45  ω     79.00 104.00   1.00   10.00    --  105.25  77.00 -60.00   25
 46  ω     79.00 104.00   1.00   10.00    --  105.25  77.00-120.00   25
 47  ω     79.00 104.00   1.00   10.00    --  105.25  77.00-150.00   25
 48  ω     79.00 104.00   1.00   10.00    --  105.25  77.00-180.00   25
 49  ω     85.00 112.00   1.00   10.00    --  105.25  30.00 -60.00   27
 50  ω     51.00  89.00   1.00    1.00    --   34.86  57.00-180.00   38
 51  ω     56.00 100.00   1.00    1.00    --   34.86  77.00 -90.00   44
 52  ω     51.00  77.00   1.00    1.00    --   34.86  77.00 -60.00   26
 53  ω     18.00  45.00   1.00    1.00    --   34.86  57.00-180.00   27
 54  ω      8.00 101.00   1.00    1.00    --   34.86  77.00-150.00   93
 55  ω     10.00 100.00   1.00    1.00    --   34.86  77.00   0.00   90
 56  ω     68.00  99.00   1.00    1.00    --   34.86  77.00  60.00   31
 57  ω     79.00 104.00   1.00   10.00    --  105.25  77.00 150.00   25
 58  ω     84.00 115.00   1.00   10.00    --  105.25  30.00 150.00   31
 59  ω     20.00 102.00   1.00    1.00    --   34.86  57.00 120.00   82
 60  ω     10.00  56.00   1.00    1.00    --   34.86  77.00  60.00   46
 61  ω      8.00  44.00   1.00    1.00    --   34.86  77.00 -60.00   36
 62  ω      8.00  45.00   1.00    1.00    --   34.86  77.00 -90.00   37
 63  ω    -32.00  36.00   1.00    1.00    --   34.86 -57.00-150.00   68
 64  ω    -22.00  24.00   1.00    1.00    --   34.86 -77.00   0.00   46
 65  ω     30.00  83.00   1.00    1.00    --   34.86-125.00  90.00   53
 66  ω    -51.00  25.00   1.00    1.00    --  -34.86  57.00 150.00   76
 67  ω     -2.00  24.00   1.00    1.00    --   34.86  95.00 114.47   26
 68  ω    -61.00 -10.00   1.00    1.00    --  -34.86 -19.00  60.00   51
 69  ω    -63.00 -16.00   1.00    1.00    --  -34.86 -38.00 -30.00   47
 70  ω   -100.00 -74.00   1.00    1.00    --  -34.86 -19.00  60.00   26
 71  ω   -103.00 -78.00   1.00    1.00    --  -34.86 -38.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0371298000
_diffrn_orient_matrix_UB_12      0.1031432000
_diffrn_orient_matrix_UB_13      -0.0149239000
_diffrn_orient_matrix_UB_21      0.1170089000
_diffrn_orient_matrix_UB_22      0.0118156000
_diffrn_orient_matrix_UB_23      -0.0111670000
_diffrn_orient_matrix_UB_31      -0.0331497000
_diffrn_orient_matrix_UB_32      -0.0735220000
_diffrn_orient_matrix_UB_33      -0.0226780000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3204
_reflns_number_total             3419
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.069
_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)+(0.0650P)²+2.3392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C12(H12), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C)
;
_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 0.71182(12) 0.56599(9) 0.35604(2) 0.0708(4) Uani 1 1 d . . . . .
O2 O 0.68587(10) 0.61193(8) 0.31627(2) 0.0551(3) Uani 1 1 d . . . . .
O3 O 0.67565(10) 0.48505(8) 0.28292(2) 0.0579(3) Uani 1 1 d . . . . .
O4 O 0.65742(10) 0.30964(9) 0.29211(2) 0.0667(3) Uani 1 1 d . . . . .
O5 O 0.86436(8) 0.24575(8) 0.30292(2) 0.0484(2) Uani 1 1 d . . . . .
O6 O 0.89677(14) -0.09976(11) 0.29882(3) 0.0889(4) Uani 1 1 d . . . . .
O7 O 0.80259(10) 0.34677(11) 0.44631(2) 0.0675(3) Uani 1 1 d . . . . .
C1 C 0.71099(12) 0.53577(11) 0.33432(3) 0.0483(3) Uani 1 1 d . . . . .
C2 C 0.71473(13) 0.59215(11) 0.29026(3) 0.0512(3) Uani 1 1 d . . . . .
C3 C 0.68979(12) 0.39855(11) 0.29891(3) 0.0493(3) Uani 1 1 d . . . . .
C4 C 0.73352(11) 0.42345(11) 0.32462(2) 0.0441(3) Uani 1 1 d . . . . .
C5 C 0.78598(10) 0.34488(10) 0.33910(2) 0.0414(3) Uani 1 1 d . . . . .
C6 C 0.83559(10) 0.24724(11) 0.32841(2) 0.0410(3) Uani 1 1 d . . . . .
C7 C 0.85055(10) 0.14493(10) 0.33830(2) 0.0409(3) Uani 1 1 d . . . . .
H7 H 0.840776 0.124490 0.355229 0.049 Uiso 1 1 calc R . . . .
C8 C 0.88392(11) 0.07467(11) 0.31804(3) 0.0448(3) Uani 1 1 d . . . . .
C9 C 0.89128(11) 0.14045(12) 0.29698(3) 0.0479(3) Uani 1 1 d . . . . .
C10 C 0.79043(10) 0.34922(10) 0.36733(2) 0.0407(3) Uani 1 1 d . . . . .
C11 C 0.88943(11) 0.34811(13) 0.38066(3) 0.0510(3) Uani 1 1 d . . . . .
H11 H 0.955850 0.346847 0.371778 0.061 Uiso 1 1 calc R . . . .
C12 C 0.89039(12) 0.34885(14) 0.40692(3) 0.0566(4) Uani 1 1 d . . . . .
H12 H 0.957339 0.351068 0.415584 0.068 Uiso 1 1 calc R . . . .
C13 C 0.79208(12) 0.34630(11) 0.42053(2) 0.0476(3) Uani 1 1 d . . . . .
C14 C 0.69273(11) 0.34384(11) 0.40756(3) 0.0460(3) Uani 1 1 d . . . . .
H14 H 0.626484 0.339833 0.416472 0.055 Uiso 1 1 calc R . . . .
C15 C 0.69267(11) 0.34738(11) 0.38120(2) 0.0445(3) Uani 1 1 d . . . . .
H15 H 0.625632 0.348560 0.372563 0.053 Uiso 1 1 calc R . . . .
C16 C 0.64846(17) 0.67401(14) 0.27485(3) 0.0724(5) Uani 1 1 d . . . . .
H16A H 0.571398 0.665233 0.278619 0.109 Uiso 1 1 calc GR . . . .
H16B H 0.660715 0.661141 0.257025 0.109 Uiso 1 1 calc GR . . . .
H16C H 0.671163 0.747688 0.279100 0.109 Uiso 1 1 calc GR . . . .
C17 C 0.83739(16) 0.60136(16) 0.28663(4) 0.0727(5) Uani 1 1 d . . . . .
H17A H 0.861598 0.673362 0.291854 0.109 Uiso 1 1 calc GR . . . .
H17B H 0.855127 0.590347 0.268990 0.109 Uiso 1 1 calc GR . . . .
H17C H 0.873851 0.546244 0.296731 0.109 Uiso 1 1 calc GR . . . .
C18 C 0.89785(13) -0.04690(13) 0.31846(3) 0.0602(4) Uani 1 1 d . . . . .
C19 C 0.9120(2) -0.10126(16) 0.34361(4) 0.0953(7) Uani 1 1 d . . . . .
H19A H 0.905251 -0.179783 0.341640 0.143 Uiso 1 1 calc GR . . . .
H19B H 0.856169 -0.075249 0.355130 0.143 Uiso 1 1 calc GR . . . .
H19C H 0.983635 -0.083897 0.350326 0.143 Uiso 1 1 calc GR . . . .
C20 C 0.92329(17) 0.11935(16) 0.27021(3) 0.0713(5) Uani 1 1 d . . . . .
H20A H 0.880986 0.166142 0.259136 0.107 Uiso 1 1 calc GR . . . .
H20B H 0.909171 0.043435 0.266075 0.107 Uiso 1 1 calc GR . . . .
H20C H 1.000480 0.134787 0.268053 0.107 Uiso 1 1 calc GR . . . .
C21 C 0.70531(16) 0.35532(15) 0.46148(3) 0.0673(4) Uani 1 1 d . . . . .
H21A H 0.665450 0.420803 0.456831 0.101 Uiso 1 1 calc GR . . . .
H21B H 0.725437 0.359174 0.479149 0.101 Uiso 1 1 calc GR . . . .
H21C H 0.659542 0.291743 0.458688 0.101 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.1977(17) . ?
O2 C1 1.3569(17) . ?
O2 C2 1.4297(17) . ?
O3 C2 1.4334(18) . ?
O3 C3 1.3532(17) . ?
O4 C3 1.2002(18) . ?
O5 C6 1.3829(15) . ?
O5 C9 1.3527(17) . ?
O6 C18 1.214(2) . ?
O7 C13 1.3595(17) . ?
O7 C21 1.426(2) . ?
C1 C4 1.4779(18) . ?
C2 C16 1.510(2) . ?
C2 C17 1.502(2) . ?
C3 C4 1.4809(18) . ?
C4 C5 1.3737(18) . ?
C5 C6 1.4402(17) . ?
C5 C10 1.4839(17) . ?
C6 C7 1.3556(18) . ?
C7 C8 1.4209(18) . ?
C8 C9 1.365(2) . ?
C8 C18 1.482(2) . ?
C9 C20 1.4802(19) . ?
C10 C11 1.3883(19) . ?
C10 C15 1.3900(18) . ?
C11 C12 1.379(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.383(2) . ?
C14 C15 1.3846(19) . ?
C18 C19 1.485(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 C2 119.88(10) . . ?
C3 O3 C2 119.47(11) . . ?
C9 O5 C6 107.23(10) . . ?
C13 O7 C21 118.63(12) . . ?
O1 C1 O2 117.32(13) . . ?
O1 C1 C4 127.43(13) . . ?
O2 C1 C4 115.25(11) . . ?
O2 C2 O3 109.12(11) . . ?
O2 C2 C16 105.77(12) . . ?
O2 C2 C17 110.52(13) . . ?
O3 C2 C16 105.93(13) . . ?
O3 C2 C17 111.08(13) . . ?
C17 C2 C16 114.13(15) . . ?
O3 C3 C4 116.94(12) . . ?
O4 C3 O3 117.95(13) . . ?
O4 C3 C4 124.79(13) . . ?
C1 C4 C3 115.81(11) . . ?
C5 C4 C1 122.16(12) . . ?
C5 C4 C3 121.93(12) . . ?
C4 C5 C6 123.09(12) . . ?
C4 C5 C10 123.03(11) . . ?
C6 C5 C10 113.77(11) . . ?
O5 C6 C5 119.53(11) . . ?
C7 C6 O5 108.96(11) . . ?
C7 C6 C5 131.08(11) . . ?
C6 C7 C8 107.38(11) . . ?
C7 C8 C18 128.03(13) . . ?
C9 C8 C7 105.98(12) . . ?
C9 C8 C18 125.74(13) . . ?
O5 C9 C8 110.34(11) . . ?
O5 C9 C20 116.41(13) . . ?
C8 C9 C20 133.25(14) . . ?
C11 C10 C5 122.31(12) . . ?
C11 C10 C15 118.13(12) . . ?
C15 C10 C5 119.44(11) . . ?
C12 C11 C10 120.75(13) . . ?
C11 C12 C13 120.46(13) . . ?
O7 C13 C12 115.57(13) . . ?
O7 C13 C14 124.87(13) . . ?
C14 C13 C12 119.55(12) . . ?
C13 C14 C15 119.47(12) . . ?
C14 C15 C10 121.57(12) . . ?
O6 C18 C8 120.67(17) . . ?
O6 C18 C19 121.51(17) . . ?
C8 C18 C19 117.82(15) . . ?

_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 5.326
_oxdiff_exptl_absorpt_empirical_full_min 0.577
