# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_hz_64
_database_code_depnum_ccdc_archive 'CCDC 1999251'
loop_
_audit_author_name
_audit_author_address
'zhang jian'
;Jinan university
China
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H26 N2 O6, H2 O'
_chemical_formula_sum            'C22 H28 N2 O7'
_chemical_formula_weight         432.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.1650(2)
_cell_length_b                   14.1501(2)
_cell_length_c                   18.0594(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2086.50(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17560
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7290
_cell_measurement_theta_min      2.3540
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27233
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.884
_diffrn_reflns_theta_min         3.969
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    1.00    --  -40.98 -57.00 -30.00  100
  2  ω    -96.00  -2.00   1.00    1.00    --  -40.98 125.00 -90.00   94
  3  ω      1.00  82.00   1.00    1.00    --   40.98 -99.00 -60.00   81
  4  ω     25.00 110.00   1.00    1.00    --  107.58 -95.00-180.00   85
  5  ω     25.00 110.00   1.00    1.00    --  107.58 -95.00 -90.00   85
  6  ω     35.00 133.00   1.00    1.00    --  107.58 -45.00 150.00   98
  7  ω     35.00 133.00   1.00    1.00    --  107.58 -45.00-120.00   98
  8  ω     94.00 178.00   1.00    1.00    --  107.58 125.00 -90.00   84
  9  ω     55.00 178.00   1.00    1.00    --  107.58  15.00  30.00  123
 10  ω   -113.00 -61.00   1.00    1.00    --  -40.98-144.00 -16.00   52
 11  ω   -113.00 -13.00   1.00    1.00    --  -40.98 -57.00  90.00  100
 12  ω   -113.00 -13.00   1.00    1.00    --  -40.98 -57.00-150.00  100
 13  ω     78.00 178.00   1.00    1.00    --  107.58  61.00 -90.00  100
 14  ω     79.00 178.00   1.00    1.00    --  107.58  30.00 120.00   99
 15  ω     29.00 113.00   1.00    1.00    --  107.58-104.00  48.00   84
 16  ω     75.00 178.00   1.00    1.00    --  107.58  77.00  30.00  103
 17  ω     75.00 178.00   1.00    1.00    --  107.58  77.00 150.00  103
 18  ω     78.00 178.00   1.00    1.00    --  107.58  61.00-150.00  100
 19  ω   -117.00  -8.00   1.00    1.00    --  -40.98 -77.00 -60.00  109
 20  ω    -69.00  32.00   1.00    1.00    --  -40.98  57.00-120.00  101
 21  ω   -117.00  -8.00   1.00    1.00    --  -40.98 -77.00-180.00  109
 22  ω     78.00 147.00   1.00    1.00    --  107.58  61.00 120.00   69
 23  ω     78.00 178.00   1.00    1.00    --  107.58  61.00 -60.00  100
 24  ω     78.00 178.00   1.00    1.00    --  107.58  61.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0192229000
_diffrn_orient_matrix_UB_12      -0.1071443000
_diffrn_orient_matrix_UB_13      0.0124790000
_diffrn_orient_matrix_UB_21      0.0478573000
_diffrn_orient_matrix_UB_22      -0.0182262000
_diffrn_orient_matrix_UB_23      -0.0812490000
_diffrn_orient_matrix_UB_31      0.1815408000
_diffrn_orient_matrix_UB_32      -0.0064750000
_diffrn_orient_matrix_UB_33      0.0227230000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4138
_reflns_number_total             4188
_reflns_odcompleteness_completeness 100.00
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1726 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.069
_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)+(0.0936P)²+0.6323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Free rotating group:
 O1W(H1WA)
2.b Ternary CH refined with riding coordinates:
 C15(H15), C5(H5), C3(H3), C21(H21), C19(H19)
2.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C6(H6A,H6B), C17(H17A,H17B), C18(H18A,H18B)
2.d Aromatic/amide H refined with riding coordinates:
 N1(H1A), C9(H9), C12(H12), C10(H10), C11(H11)
2.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
2.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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
O6 O 0.2633(3) 0.67882(14) 0.37915(11) 0.0238(4) Uani 1 1 d . . . . .
O5 O 0.3886(3) 0.61815(15) 0.27987(11) 0.0274(5) Uani 1 1 d . . . . .
O1 O 0.8471(2) 0.50135(14) 0.42626(11) 0.0226(4) Uani 1 1 d . . . . .
H1 H 0.772250 0.494640 0.456052 0.034 Uiso 1 1 calc GR . . . .
O4 O 0.2192(2) 0.39480(14) 0.44489(12) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.7935(3) 0.31363(14) 0.39881(13) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.832622 0.364861 0.410557 0.041 Uiso 1 1 calc GR . . . .
O3 O 0.3597(3) 0.26656(15) 0.39323(13) 0.0281(5) Uani 1 1 d . . . . .
O1W O 0.9394(3) 0.74458(19) 0.18973(13) 0.0352(6) Uani 1 1 d . . . . .
H1WA H 1.022156 0.761846 0.164568 0.053 Uiso 1 1 d G . . . .
N4 N 0.5615(3) 0.46596(16) 0.48714(12) 0.0188(5) Uani 1 1 d . . . . .
N1 N 0.7882(3) 0.71778(17) 0.33051(13) 0.0221(5) Uani 1 1 d . . . . .
H1A H 0.855319 0.709952 0.294331 0.027 Uiso 1 1 calc R . . . .
C7 C 0.6273(3) 0.68573(18) 0.42831(15) 0.0188(5) Uani 1 1 d . . . . .
C13 C 0.7210(4) 0.80253(19) 0.35141(15) 0.0213(5) Uani 1 1 d . . . . .
C23 C 0.3524(3) 0.61282(19) 0.34400(15) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.6194(3) 0.78531(19) 0.41340(15) 0.0194(5) Uani 1 1 d . . . . .
C9 C 0.5357(4) 0.8609(2) 0.44590(16) 0.0220(6) Uani 1 1 d . . . . .
H9 H 0.469935 0.851268 0.487239 0.026 Uiso 1 1 calc R . . . .
C15 C 0.5032(3) 0.45353(19) 0.36041(14) 0.0183(5) Uani 1 1 d . . . . .
H15 H 0.440770 0.415286 0.325056 0.022 Uiso 1 1 calc R . . . .
C2 C 0.7316(3) 0.64709(19) 0.37636(15) 0.0198(5) Uani 1 1 d . . . . .
C14 C 0.6595(3) 0.48675(19) 0.31999(15) 0.0198(5) Uani 1 1 d . . . . .
H14A H 0.715518 0.430738 0.302165 0.024 Uiso 1 1 calc R . . . .
H14B H 0.624990 0.522094 0.276698 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4464(3) 0.54620(19) 0.47347(15) 0.0179(5) Uani 1 1 d . . . . .
H5 H 0.353599 0.539724 0.507527 0.021 Uiso 1 1 calc R . . . .
C6 C 0.5308(3) 0.64056(19) 0.48948(14) 0.0198(5) Uani 1 1 d . . . . .
H6A H 0.447448 0.685132 0.505099 0.024 Uiso 1 1 calc R . . . .
H6B H 0.604010 0.631262 0.531156 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3831(3) 0.52706(18) 0.39307(15) 0.0179(5) Uani 1 1 d . . . . .
C3 C 0.7863(4) 0.54720(19) 0.36098(15) 0.0209(5) Uani 1 1 d . . . . .
H3 H 0.880166 0.552570 0.327418 0.025 Uiso 1 1 calc R . . . .
C12 C 0.7395(4) 0.8930(2) 0.32149(16) 0.0261(6) Uani 1 1 d . . . . .
H12 H 0.807144 0.903661 0.280908 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3617(4) 0.34118(19) 0.44711(17) 0.0225(6) Uani 1 1 d . . . . .
H21 H 0.369637 0.312337 0.496316 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5521(4) 0.9499(2) 0.41589(17) 0.0265(6) Uani 1 1 d . . . . .
H10 H 0.494936 1.000153 0.436683 0.032 Uiso 1 1 calc R . . . .
C20 C 0.5235(3) 0.39312(19) 0.43144(15) 0.0190(5) Uani 1 1 d . . . . .
C17 C 0.2160(3) 0.47639(19) 0.39761(16) 0.0219(6) Uani 1 1 d . . . . .
H17A H 0.134569 0.520444 0.415980 0.026 Uiso 1 1 calc R . . . .
H17B H 0.183207 0.457136 0.348241 0.026 Uiso 1 1 calc R . . . .
C19 C 0.6329(4) 0.30573(19) 0.42808(17) 0.0240(6) Uani 1 1 d . . . . .
H19 H 0.640640 0.278948 0.478005 0.029 Uiso 1 1 calc R . . . .
C22 C 0.5667(4) 0.4366(2) 0.56496(16) 0.0264(6) Uani 1 1 d . . . . .
H22A H 0.603264 0.488444 0.594975 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.640948 0.384450 0.570364 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.459134 0.417617 0.580508 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.6539(4) 0.9660(2) 0.35419(17) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.663621 1.026825 0.335199 0.035 Uiso 1 1 calc R . . . .
C24 C 0.2224(4) 0.7600(2) 0.33401(17) 0.0296(7) Uani 1 1 d . . . . .
H24A H 0.178599 0.738996 0.287506 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.319214 0.796898 0.325392 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.142380 0.797865 0.359197 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.5284(4) 0.2391(2) 0.3804(2) 0.0316(7) Uani 1 1 d . . . . .
H18A H 0.556228 0.245847 0.328410 0.038 Uiso 1 1 calc R . . . .
H18B H 0.545780 0.173824 0.394853 0.038 Uiso 1 1 calc R . . . .
H1WB H 0.843(9) 0.760(5) 0.163(4) 0.09(2) 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
O6 C23 1.343(3) . ?
O6 C24 1.447(3) . ?
O5 C23 1.198(4) . ?
O1 H1 0.8200 . ?
O1 C3 1.434(3) . ?
O4 C21 1.390(3) . ?
O4 C17 1.436(3) . ?
O2 H2 0.8200 . ?
O2 C19 1.418(4) . ?
O3 C21 1.436(4) . ?
O3 C18 1.450(4) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.95(7) . ?
N4 C5 1.495(3) . ?
N4 C20 1.473(3) . ?
N4 C22 1.466(3) . ?
N1 H1A 0.8600 . ?
N1 C13 1.372(4) . ?
N1 C2 1.378(4) . ?
C7 C8 1.436(4) . ?
C7 C2 1.380(4) . ?
C7 C6 1.500(4) . ?
C13 C8 1.414(4) . ?
C13 C12 1.398(4) . ?
C23 C16 1.523(4) . ?
C8 C9 1.399(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C15 H15 0.9800 . ?
C15 C14 1.544(4) . ?
C15 C16 1.546(3) . ?
C15 C20 1.550(4) . ?
C2 C3 1.508(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C3 1.533(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.530(4) . ?
C5 C16 1.565(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C16 C17 1.544(4) . ?
C3 H3 0.9800 . ?
C12 H12 0.9300 . ?
C12 C11 1.380(5) . ?
C21 H21 0.9800 . ?
C21 C20 1.538(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(5) . ?
C20 C19 1.527(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 H19 0.9800 . ?
C19 C18 1.537(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C11 H11 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 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
C23 O6 C24 114.2(2) . . ?
C3 O1 H1 109.5 . . ?
C21 O4 C17 118.1(2) . . ?
C19 O2 H2 109.5 . . ?
C21 O3 C18 107.2(2) . . ?
H1WA O1W H1WB 108.7 . . ?
C20 N4 C5 106.6(2) . . ?
C22 N4 C5 113.1(2) . . ?
C22 N4 C20 117.5(2) . . ?
C13 N1 H1A 125.2 . . ?
C13 N1 C2 109.6(2) . . ?
C2 N1 H1A 125.2 . . ?
C8 C7 C6 122.2(2) . . ?
C2 C7 C8 106.8(2) . . ?
C2 C7 C6 131.0(2) . . ?
N1 C13 C8 107.6(2) . . ?
N1 C13 C12 130.6(3) . . ?
C12 C13 C8 121.8(3) . . ?
O6 C23 C16 111.6(2) . . ?
O5 C23 O6 123.2(3) . . ?
O5 C23 C16 124.9(2) . . ?
C13 C8 C7 106.9(2) . . ?
C9 C8 C7 133.9(3) . . ?
C9 C8 C13 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C14 C15 H15 106.9 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 C20 118.1(2) . . ?
C16 C15 H15 106.9 . . ?
C16 C15 C20 97.1(2) . . ?
C20 C15 H15 106.9 . . ?
N1 C2 C7 109.1(2) . . ?
N1 C2 C3 118.1(2) . . ?
C7 C2 C3 132.8(2) . . ?
C15 C14 H14A 107.3 . . ?
C15 C14 H14B 107.3 . . ?
H14A C14 H14B 106.9 . . ?
C3 C14 C15 120.0(2) . . ?
C3 C14 H14A 107.3 . . ?
C3 C14 H14B 107.3 . . ?
N4 C5 H5 108.1 . . ?
N4 C5 C6 110.4(2) . . ?
N4 C5 C16 103.3(2) . . ?
C6 C5 H5 108.1 . . ?
C6 C5 C16 118.4(2) . . ?
C16 C5 H5 108.1 . . ?
C7 C6 C5 118.0(2) . . ?
C7 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
C5 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
C23 C16 C15 114.7(2) . . ?
C23 C16 C5 117.1(2) . . ?
C23 C16 C17 104.8(2) . . ?
C15 C16 C5 105.1(2) . . ?
C17 C16 C15 105.6(2) . . ?
C17 C16 C5 108.8(2) . . ?
O1 C3 C2 112.0(2) . . ?
O1 C3 C14 112.2(2) . . ?
O1 C3 H3 105.8 . . ?
C2 C3 C14 114.3(2) . . ?
C2 C3 H3 105.8 . . ?
C14 C3 H3 105.8 . . ?
C13 C12 H12 121.1 . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 H12 121.1 . . ?
O4 C21 O3 111.9(2) . . ?
O4 C21 H21 108.0 . . ?
O4 C21 C20 116.9(2) . . ?
O3 C21 H21 108.0 . . ?
O3 C21 C20 103.7(2) . . ?
C20 C21 H21 108.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
N4 C20 C15 101.6(2) . . ?
N4 C20 C21 112.9(2) . . ?
N4 C20 C19 118.1(2) . . ?
C21 C20 C15 108.9(2) . . ?
C19 C20 C15 118.4(2) . . ?
C19 C20 C21 97.1(2) . . ?
O4 C17 C16 112.9(2) . . ?
O4 C17 H17A 109.0 . . ?
O4 C17 H17B 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O2 C19 C20 119.5(2) . . ?
O2 C19 H19 108.3 . . ?
O2 C19 C18 110.7(2) . . ?
C20 C19 H19 108.3 . . ?
C20 C19 C18 101.2(2) . . ?
C18 C19 H19 108.3 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C18 C19 105.8(2) . . ?
O3 C18 H18A 110.6 . . ?
O3 C18 H18B 110.6 . . ?
C19 C18 H18A 110.6 . . ?
C19 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?

_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 2.360
_oxdiff_exptl_absorpt_empirical_full_min 0.494
