# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_PHL-NA-FormII
_database_code_depnum_ccdc_archive 'CCDC 2114116'
loop_
_audit_author_name
_audit_author_address
'Srinivasulu Aitipamula'
;Institute of Chemical and Engineering Sciences
Singapore
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14 O5, C6 H6 N2 O'
_chemical_formula_sum            'C21 H20 N2 O6'
_chemical_formula_weight         396.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H24 N2 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.51190(10)
_cell_length_b                   7.5163(2)
_cell_length_c                   17.4195(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.945(2)
_cell_angle_gamma                90
_cell_volume                     962.24(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8750
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3270
_cell_measurement_theta_min      5.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 1 0.0953
5 0 -5 0.0456
-1 -5 1 0.1084
-5 0 5 0.0305
1 5 -1 0.0997
0 5 -2 0.1025
1 0 -11 0.0418
-1 0 11 0.0229

_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.074
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.3381 4.8585 0.7672 -0.0501 0.0499 0.9975
4.7401 0.0021 -4.8706 0.7259 -0.6878 -0.0091
-0.9530 -4.7832 0.5659 -0.1476 0.1375 -0.9794
-4.7284 0.3020 4.8849 -0.7240 0.6861 0.0715
1.4828 4.6429 -1.1225 0.2287 -0.2144 0.9496
0.1621 4.8179 -1.7611 0.1789 0.0761 0.9809
0.8808 0.1467 -11.2979 0.9235 0.3834 -0.0091
-0.8778 0.2587 11.2871 -0.9197 -0.3816 0.0921

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9930
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.388
_diffrn_reflns_theta_min         2.593
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2945
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  47.00   1.00    4.05    --  -36.88  57.00-120.00  107
  2  ω   -122.00 -80.00   1.00    4.05    --  -36.88 -99.00-150.00   42
  3  ω   -118.00 -93.00   1.00    4.05    --  -36.88-125.00 150.00   25
  4  ω     80.00 111.00   1.00    4.05    --   36.88  38.00   0.00   31
  5  ω      0.00  73.00   1.00    4.05    --   36.88  38.00   0.00   73
  6  ω     80.00 128.00   1.00    4.05    --   36.88  77.00-180.00   48
  7  ω     27.00  67.00   1.00    4.05    --   36.88-125.00   0.00   40
  8  ω      0.00  47.00   1.00    4.05    --   36.88  77.00 120.00   47
  9  ω     40.00 108.00   1.00    4.05    --   36.88  57.00 120.00   68
 10  ω     11.00 107.00   1.00    4.05    --   36.88  77.00   0.00   96
 11  ω     -2.00  70.00   1.00    4.05    --   36.88  77.00 -60.00   72
 12  ω     35.00  98.00   1.00    4.05    --   36.88  77.00-150.00   63
 13  ω     12.00  75.00   1.00    4.05    --   36.88  77.00-180.00   63
 14  ω    -30.00  74.00   1.00    4.05    --   36.88 -38.00  60.00  104
 15  ω      3.00  31.00   1.00    4.05    --   36.88  57.00 120.00   28
 16  ω     23.00  62.00   1.00    4.05    --   36.88-125.00  90.00   39
 17  ω     54.00  93.00   1.00    4.05    --   36.88-125.00 120.00   39
 18  ω     98.00 123.00   1.00    4.05    --   36.88  77.00 120.00   25
 19  ω     42.00  78.00   1.00    4.05    --   36.88-125.00 -60.00   36
 20  ω     74.00 128.00   1.00   12.19    --  109.17  61.00  90.00   54
 21  ω     83.00 149.00   1.00   12.19    --  109.17 178.00 -60.00   66
 22  ω     70.00  97.00   1.00   12.19    --  109.17  77.00 -60.00   27
 23  ω     70.00  96.00   1.00   12.19    --  109.17  77.00  90.00   26
 24  ω    110.00 172.00   1.00   12.19    --  109.17  77.00  30.00   62
 25  ω     36.00  90.00   1.00   12.19    --  109.17 -94.00 -60.00   54
 26  ω     74.00 101.00   1.00   12.19    --  109.17  61.00  60.00   27
 27  ω    124.00 176.00   1.00   12.19    --  109.17  61.00  60.00   52
 28  ω     70.00 175.00   1.00   12.19    --  109.17  77.00-180.00  105
 29  ω     70.00 104.00   1.00   12.19    --  109.17  77.00-150.00   34
 30  ω    116.00 174.00   1.00   12.19    --  109.17  77.00-150.00   58
 31  ω     70.00 102.00   1.00   12.19    --  109.17  77.00   0.00   32
 32  ω     70.00 107.00   1.00   12.19    --  109.17  77.00  30.00   37
 33  ω     70.00  96.00   1.00   12.19    --  109.17  77.00 120.00   26
 34  ω     74.00 100.00   1.00   12.19    --  109.17  61.00  30.00   26
 35  ω     70.00  96.00   1.00   12.19    --  109.17  77.00 -30.00   26
 36  ω     72.00  98.00   1.00   12.19    --  109.17  61.00-150.00   26
 37  ω     74.00 176.00   1.00   12.19    --  109.17  61.00 -60.00  102
 38  ω     70.00  99.00   1.00   12.19    --  109.17  77.00  60.00   29
 39  ω     73.00 174.00   1.00   12.19    --  109.17  61.00 150.00  101
 40  ω    108.00 160.00   1.00   12.19    --  109.17  77.00 -90.00   52
 41  ω     70.00 175.00   1.00   12.19    --  109.17  77.00-120.00  105
 42  ω     72.00  97.00   1.00   12.19    --  109.17  61.00 -30.00   25
 43  ω     72.00 149.00   1.00   12.19    --  109.17  61.00 120.00   77
 44  ω     72.00  98.00   1.00   12.19    --  109.17  61.00-180.00   26
 45  ω     75.00 101.00   1.00   12.19    --  109.17  61.00 -90.00   26
 46  ω     70.00  96.00   1.00   12.19    --  109.17  77.00 -90.00   26
 47  ω     73.00  99.00   1.00   12.19    --  109.17  61.00   0.00   26
 48  ω     76.00 108.00   1.00   12.19    --  109.17  61.00-120.00   32
 49  ω    151.00 177.00   1.00   12.19    --  109.17  77.00 150.00   26
 50  ω     75.00 178.00   1.00   12.19    --  109.17  45.00   0.00  103
 51  ω     70.00  95.00   1.00   12.19    --  109.17  77.00 150.00   25
 52  ω     20.00 100.00   1.00   12.19    --  109.17 -94.00   0.00   80
 53  ω    152.00 177.00   1.00   12.19    --  109.17  61.00  90.00   25
 54  ω    153.00 178.00   1.00   12.19    --  109.17  77.00 -60.00   25
 55  ω     62.00 135.00   1.00   12.19    --  109.17 -77.00  30.00   73
 56  ω     40.00  90.00   1.00   12.19    --  109.17 -94.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0752556000
_diffrn_orient_matrix_UB_12      0.0068927000
_diffrn_orient_matrix_UB_13      -0.0757887000
_diffrn_orient_matrix_UB_21      -0.1955707000
_diffrn_orient_matrix_UB_22      0.0044090000
_diffrn_orient_matrix_UB_23      -0.0491228000
_diffrn_orient_matrix_UB_31      0.0016855000
_diffrn_orient_matrix_UB_32      0.2048590000
_diffrn_orient_matrix_UB_33      0.0035993000
_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         0.647
_reflns_Friedel_fraction_full    0.773
_reflns_Friedel_fraction_max     0.746
_reflns_number_gt                3222
_reflns_number_total             3334
_reflns_odcompleteness_completeness 99.73
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.220
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 1212 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.051
_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)+(0.0788P)²+0.0185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C20(H20), C5(H5A), C17(H17), C11(H11), C12(H12), C19(H19), C15(H15),
 C18(H18), C14(H14)
;
_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 0.9803(2) 0.4804(3) 0.95199(9) 0.0466(5) Uani 1 1 d . . . . .
O3 O 1.1948(3) 0.5904(3) 0.71551(9) 0.0498(6) Uani 1 1 d . . . . .
O5 O 0.5395(3) 0.2787(4) 0.33296(10) 0.0533(6) Uani 1 1 d . . . . .
O2 O 1.5636(2) 0.7231(3) 0.95982(10) 0.0497(5) Uani 1 1 d . . . . .
O6 O 0.2169(3) 0.3937(3) 0.25210(11) 0.0557(6) Uani 1 1 d . . . . .
O4 O 0.7837(3) 0.4079(4) 0.82288(10) 0.0548(6) Uani 1 1 d . . . . .
N1 N -0.3374(3) 0.6501(3) 0.11425(12) 0.0390(5) Uani 1 1 d . . . . .
N2 N 0.1631(3) 0.3968(4) 0.12014(13) 0.0425(5) Uani 1 1 d . . . . .
C16 C -0.0627(3) 0.5167(3) 0.18594(12) 0.0310(5) Uani 1 1 d . . . . .
C21 C 0.1178(3) 0.4306(3) 0.18852(13) 0.0350(5) Uani 1 1 d . . . . .
C6 C 1.2172(3) 0.5912(4) 0.79452(12) 0.0334(5) Uani 1 1 d . . . . .
C2 C 1.1072(3) 0.5378(3) 0.91287(12) 0.0330(5) Uani 1 1 d . . . . .
C1 C 1.0739(3) 0.5296(3) 0.82944(12) 0.0305(5) Uani 1 1 d . . . . .
C10 C 0.6454(3) 0.3297(4) 0.57700(14) 0.0376(5) Uani 1 1 d . . . . .
C3 C 1.2659(3) 0.6052(4) 0.95728(12) 0.0354(5) Uani 1 1 d . . . . .
H3A H 1.280584 0.614118 1.011478 0.042 Uiso 1 1 calc R . . . .
C7 C 0.9003(3) 0.4595(4) 0.78665(12) 0.0355(5) Uani 1 1 d . . . . .
C4 C 1.4041(3) 0.6599(3) 0.92037(13) 0.0340(5) Uani 1 1 d . . . . .
C20 C -0.1749(3) 0.5751(4) 0.11722(12) 0.0345(5) Uani 1 1 d . . . . .
H20 H -0.134873 0.561244 0.070500 0.041 Uiso 1 1 calc R . . . .
C5 C 1.3785(3) 0.6521(4) 0.83906(13) 0.0364(5) Uani 1 1 d . . . . .
H5A H 1.471286 0.688259 0.814588 0.044 Uiso 1 1 calc R . . . .
C13 C 0.5690(3) 0.3007(4) 0.41331(13) 0.0396(6) Uani 1 1 d . . . . .
C8 C 0.8568(3) 0.4444(4) 0.69845(12) 0.0369(5) Uani 1 1 d . . . . .
H8A H 0.957412 0.385443 0.681859 0.044 Uiso 1 1 calc R . . . .
H8B H 0.846717 0.563140 0.676205 0.044 Uiso 1 1 calc R . . . .
C17 C -0.1227(3) 0.5405(4) 0.25558(14) 0.0404(6) Uani 1 1 d . . . . .
H17 H -0.050764 0.505279 0.303214 0.048 Uiso 1 1 calc R . . . .
C11 C 0.4706(3) 0.3518(4) 0.53297(14) 0.0417(6) Uani 1 1 d . . . . .
H11 H 0.376639 0.377076 0.558671 0.050 Uiso 1 1 calc R . . . .
C12 C 0.4313(3) 0.3376(4) 0.45184(14) 0.0434(6) Uani 1 1 d . . . . .
H12 H 0.312766 0.352783 0.423791 0.052 Uiso 1 1 calc R . . . .
C9 C 0.6832(3) 0.3432(4) 0.66550(14) 0.0416(6) Uani 1 1 d . . . . .
H9A H 0.692418 0.224316 0.687643 0.050 Uiso 1 1 calc R . . . .
H9B H 0.581838 0.402494 0.681278 0.050 Uiso 1 1 calc R . . . .
C19 C -0.3931(3) 0.6713(4) 0.18159(17) 0.0446(6) Uani 1 1 d . . . . .
H19 H -0.505343 0.724541 0.180431 0.053 Uiso 1 1 calc R . . . .
C15 C 0.7814(3) 0.2923(5) 0.53610(15) 0.0531(8) Uani 1 1 d . . . . .
H15 H 0.900011 0.275751 0.563834 0.064 Uiso 1 1 calc R . . . .
C18 C -0.2907(4) 0.6174(4) 0.25283(15) 0.0475(7) Uani 1 1 d . . . . .
H18 H -0.334434 0.632642 0.298583 0.057 Uiso 1 1 calc R . . . .
C14 C 0.7445(3) 0.2790(6) 0.45508(15) 0.0556(9) Uani 1 1 d . . . . .
H14 H 0.838026 0.255398 0.428927 0.067 Uiso 1 1 calc R . . . .
H2A H 0.255(5) 0.342(5) 0.1194(18) 0.043(8) Uiso 1 1 d . . . . .
H2B H 0.079(4) 0.432(5) 0.073(2) 0.046(8) Uiso 1 1 d . . . . .
H5 H 0.425(6) 0.307(7) 0.312(2) 0.076(13) Uiso 1 1 d . . . . .
H1 H 0.881(6) 0.443(6) 0.914(2) 0.062(10) Uiso 1 1 d . . . . .
H3 H 1.294(7) 0.634(7) 0.705(3) 0.088(14) Uiso 1 1 d . . . . .
H2 H 1.580(5) 0.709(6) 1.009(3) 0.070(12) Uiso 1 1 d . . . . .


_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 C2 1.352(3) . ?
O1 H1 0.93(5) . ?
O3 C6 1.352(3) . ?
O3 H3 0.87(5) . ?
O5 C13 1.381(3) . ?
O5 H5 0.88(5) . ?
O2 C4 1.338(3) . ?
O2 H2 0.85(4) . ?
O6 C21 1.231(3) . ?
O4 C7 1.242(3) . ?
N1 C20 1.336(3) . ?
N1 C19 1.334(3) . ?
N2 C21 1.329(3) . ?
N2 H2A 0.81(4) . ?
N2 H2B 0.96(4) . ?
C16 C21 1.494(3) . ?
C16 C20 1.385(3) . ?
C16 C17 1.390(3) . ?
C6 C1 1.419(3) . ?
C6 C5 1.375(3) . ?
C2 C1 1.424(3) . ?
C2 C3 1.376(3) . ?
C1 C7 1.460(3) . ?
C10 C11 1.387(3) . ?
C10 C9 1.512(3) . ?
C10 C15 1.390(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.392(3) . ?
C7 C8 1.508(3) . ?
C4 C5 1.391(3) . ?
C20 H20 0.9300 . ?
C5 H5A 0.9300 . ?
C13 C12 1.373(3) . ?
C13 C14 1.378(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.516(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C18 1.379(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.384(3) . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?

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
C2 O1 H1 107(2) . . ?
C6 O3 H3 107(3) . . ?
C13 O5 H5 109(3) . . ?
C4 O2 H2 114(3) . . ?
C19 N1 C20 117.8(2) . . ?
C21 N2 H2A 119(2) . . ?
C21 N2 H2B 117.5(19) . . ?
H2A N2 H2B 123(3) . . ?
C20 C16 C21 123.32(19) . . ?
C20 C16 C17 117.6(2) . . ?
C17 C16 C21 119.0(2) . . ?
O6 C21 N2 122.9(2) . . ?
O6 C21 C16 120.0(2) . . ?
N2 C21 C16 117.0(2) . . ?
O3 C6 C1 119.3(2) . . ?
O3 C6 C5 119.1(2) . . ?
C5 C6 C1 121.66(19) . . ?
O1 C2 C1 120.47(19) . . ?
O1 C2 C3 116.94(18) . . ?
C3 C2 C1 122.59(19) . . ?
C6 C1 C2 115.75(19) . . ?
C6 C1 C7 125.14(19) . . ?
C2 C1 C7 119.11(19) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 C15 116.9(2) . . ?
C15 C10 C9 122.2(2) . . ?
C2 C3 H3A 120.3 . . ?
C2 C3 C4 119.42(19) . . ?
C4 C3 H3A 120.3 . . ?
O4 C7 C1 120.1(2) . . ?
O4 C7 C8 117.9(2) . . ?
C1 C7 C8 121.98(19) . . ?
O2 C4 C3 122.8(2) . . ?
O2 C4 C5 117.3(2) . . ?
C5 C4 C3 119.9(2) . . ?
N1 C20 C16 123.7(2) . . ?
N1 C20 H20 118.1 . . ?
C16 C20 H20 118.1 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C12 C13 O5 122.7(2) . . ?
C12 C13 C14 120.1(2) . . ?
C14 C13 O5 117.1(2) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C7 C8 C9 114.30(19) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 H17 120.6 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.1(2) . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C10 C9 C8 112.7(2) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N1 C19 H19 118.7 . . ?
N1 C19 C18 122.6(2) . . ?
C18 C19 H19 118.7 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?

_olex2_date_sample_data_collection 2019-08-14
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.647
_oxdiff_exptl_absorpt_empirical_full_min 0.591
