# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 2130036'
loop_
_audit_author_name
_audit_author_address
'shipeng chen'
;tianjin university
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_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         'C14 H17 N O9, H2 O'
_chemical_formula_sum            'C14 H19 N O10'
_chemical_formula_weight         361.30
_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                   4.61033(12)
_cell_length_b                   11.7809(4)
_cell_length_c                   29.1594(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1583.76(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.5020
_cell_measurement_theta_min      2.9980
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42635
_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    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.649
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(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 0.991
_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    2.00    --  -41.11 -57.00   0.00  100
  2  ω     23.00  97.00   1.00    2.00    --   41.11-125.00  60.00   74
  3  ω      1.00  82.00   1.00    2.00    --   41.11 -99.00 -60.00   81
  4  ω     23.00  97.00   1.00    2.00    --   41.11-125.00 -60.00   74
  5  ω     94.00 178.00   1.00    5.00    --  107.58 125.00-120.00   84
  6  ω     31.00 136.00   1.00    5.00    --  107.58 -30.00  90.00  105
  7  ω     34.00 122.00   1.00    5.00    --  107.58-125.00 120.00   88
  8  ω     94.00 178.00   1.00    5.00    --  107.58 125.00-150.00   84
  9  ω     26.00 151.00   1.00    5.00    --  107.58 -15.00-180.00  125
;
_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      -0.1126874000
_diffrn_orient_matrix_UB_12      -0.0966660000
_diffrn_orient_matrix_UB_13      0.0308104000
_diffrn_orient_matrix_UB_21      0.0944764000
_diffrn_orient_matrix_UB_22      -0.0876888000
_diffrn_orient_matrix_UB_23      -0.0362644000
_diffrn_orient_matrix_UB_31      0.2999493000
_diffrn_orient_matrix_UB_32      -0.0086718000
_diffrn_orient_matrix_UB_33      0.0229597000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                2904
_reflns_number_total             3130
_reflns_odcompleteness_completeness 99.94
_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 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         0.290
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.105
_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)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1056
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11)
2.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6A), C7(H7A), C9(H9), C10(H10)
2.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
2.f Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6)
;
_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 0.4070(4) 0.85256(18) 0.65361(8) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.0486(6) 0.90708(18) 0.60665(8) 0.0325(5) Uani 1 1 d . . . . .
O3 O 0.3140(4) 0.63836(16) 0.64091(7) 0.0165(4) Uani 1 1 d . . . . .
O4 O 0.2077(4) 0.49352(15) 0.58940(6) 0.0153(4) Uani 1 1 d . . . . .
O5 O 0.2884(4) 0.71716(16) 0.54429(7) 0.0177(4) Uani 1 1 d . . . . .
H5 H 0.391473 0.661856 0.539167 0.027 Uiso 1 1 calc R U . . .
O6 O -0.3016(4) 0.57180(16) 0.49930(7) 0.0188(4) Uani 1 1 d . . . . .
H6 H -0.247136 0.621347 0.481524 0.028 Uiso 1 1 calc R U . . .
O7 O -0.0780(4) 0.34373(18) 0.47110(8) 0.0241(5) Uani 1 1 d . . . . .
H7 H -0.244(11) 0.349(4) 0.4570(13) 0.041(12) Uiso 1 1 d . . . . .
O8 O 1.1162(5) 0.2725(2) 0.76963(9) 0.0374(6) Uani 1 1 d . . . . .
O9 O 1.0304(7) 0.1376(2) 0.72149(9) 0.0491(8) Uani 1 1 d . . . . .
N1 N 0.9978(5) 0.2350(2) 0.73529(9) 0.0241(5) Uani 1 1 d . . . . .
C1 C 0.0975(5) 0.7110(2) 0.62178(10) 0.0166(5) Uani 1 1 d . . . . .
H1 H -0.084175 0.699369 0.638572 0.020 Uiso 1 1 calc R U . . .
C2 C 0.0457(5) 0.6833(2) 0.57124(9) 0.0147(5) Uani 1 1 d . . . . .
H2 H -0.124680 0.725873 0.560820 0.018 Uiso 1 1 calc R U . . .
C3 C -0.0214(5) 0.5564(2) 0.56751(9) 0.0153(5) Uani 1 1 d . . . . .
H3 H -0.202794 0.541162 0.583910 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2240(5) 0.5243(2) 0.63616(9) 0.0156(5) Uani 1 1 d . . . . .
H4 H 0.031878 0.515463 0.650106 0.019 Uiso 1 1 calc R U . . .
C5 C 0.4357(5) 0.4488(2) 0.66083(9) 0.0143(5) Uani 1 1 d . . . . .
C6 C 0.5154(6) 0.3438(2) 0.64298(10) 0.0216(6) Uani 1 1 d . . . . .
H6A H 0.442217 0.320622 0.614775 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7028(7) 0.2735(2) 0.66691(11) 0.0229(6) Uani 1 1 d . . . . .
H7A H 0.758328 0.203618 0.654995 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8050(6) 0.3100(2) 0.70893(10) 0.0181(5) Uani 1 1 d . . . . .
C9 C 0.7328(6) 0.4139(2) 0.72730(10) 0.0188(6) Uani 1 1 d . . . . .
H9 H 0.807277 0.436677 0.755483 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5471(6) 0.4838(2) 0.70291(10) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.496550 0.554489 0.714681 0.023 Uiso 1 1 calc R U . . .
C11 C -0.0542(5) 0.5147(2) 0.51821(9) 0.0158(5) Uani 1 1 d . . . . .
H11 H 0.119739 0.534004 0.500536 0.019 Uiso 1 1 calc R U . . .
C12 C -0.1063(6) 0.3873(2) 0.51638(10) 0.0209(6) Uani 1 1 d . . . . .
H12A H 0.031847 0.349432 0.536282 0.025 Uiso 1 1 calc R U . . .
H12B H -0.299549 0.370921 0.527736 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1856(6) 0.8341(2) 0.62641(10) 0.0200(6) Uani 1 1 d . . . . .
C14 C 0.4880(7) 0.9712(3) 0.65861(13) 0.0337(8) Uani 1 1 d . . . . .
H14A H 0.549301 1.000568 0.629469 0.051 Uiso 1 1 calc R U . . .
H14B H 0.644061 0.977542 0.680256 0.051 Uiso 1 1 calc R U . . .
H14C H 0.324164 1.013788 0.669404 0.051 Uiso 1 1 calc R U . . .
O10 O -0.5709(4) 0.37048(18) 0.42306(8) 0.0250(5) Uani 1 1 d G . . . .
H10A H -0.720703 0.364329 0.439887 0.038 Uiso 1 1 d G U . . .
H10B H -0.543173 0.439925 0.416535 0.038 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.311(4) . ?
O1 C14 1.454(4) . ?
O2 C13 1.212(4) . ?
O3 C1 1.428(3) . ?
O3 C4 1.413(3) . ?
O4 C3 1.439(3) . ?
O4 C4 1.413(3) . ?
O5 H5 0.8200 . ?
O5 C2 1.424(3) . ?
O6 H6 0.8200 . ?
O6 C11 1.434(3) . ?
O7 H7 0.87(5) . ?
O7 C12 1.423(4) . ?
O8 N1 1.223(4) . ?
O9 N1 1.226(4) . ?
N1 C8 1.470(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.528(4) . ?
C1 C13 1.513(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.531(4) . ?
C3 H3 0.9800 . ?
C3 C11 1.526(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.503(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.393(4) . ?
C6 H6A 0.9300 . ?
C6 C7 1.385(4) . ?
C7 H7A 0.9300 . ?
C7 C8 1.381(4) . ?
C8 C9 1.377(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9800 . ?
C11 C12 1.521(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O10 H10A 0.8503 . ?
O10 H10B 0.8496 . ?

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
C13 O1 C14 114.8(2) . . ?
C4 O3 C1 109.0(2) . . ?
C4 O4 C3 109.57(19) . . ?
C2 O5 H5 109.5 . . ?
C11 O6 H6 109.5 . . ?
C12 O7 H7 109(3) . . ?
O8 N1 O9 123.5(3) . . ?
O8 N1 C8 118.8(3) . . ?
O9 N1 C8 117.7(3) . . ?
O3 C1 H1 108.6 . . ?
O3 C1 C2 111.0(2) . . ?
O3 C1 C13 110.6(2) . . ?
C2 C1 H1 108.6 . . ?
C13 C1 H1 108.6 . . ?
C13 C1 C2 109.4(2) . . ?
O5 C2 C1 110.5(2) . . ?
O5 C2 H2 108.4 . . ?
O5 C2 C3 113.1(2) . . ?
C1 C2 H2 108.4 . . ?
C1 C2 C3 107.9(2) . . ?
C3 C2 H2 108.4 . . ?
O4 C3 C2 108.8(2) . . ?
O4 C3 H3 108.4 . . ?
O4 C3 C11 109.0(2) . . ?
C2 C3 H3 108.4 . . ?
C11 C3 C2 113.6(2) . . ?
C11 C3 H3 108.4 . . ?
O3 C4 H4 109.0 . . ?
O3 C4 C5 108.9(2) . . ?
O4 C4 O3 110.7(2) . . ?
O4 C4 H4 109.0 . . ?
O4 C4 C5 110.1(2) . . ?
C5 C4 H4 109.0 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 C10 119.7(2) . . ?
C10 C5 C4 119.1(2) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 H7A 120.9 . . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 H7A 120.9 . . ?
C7 C8 N1 118.9(3) . . ?
C9 C8 N1 118.5(3) . . ?
C9 C8 C7 122.6(3) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
O6 C11 C3 106.9(2) . . ?
O6 C11 H11 109.9 . . ?
O6 C11 C12 108.9(2) . . ?
C3 C11 H11 109.9 . . ?
C12 C11 C3 111.5(2) . . ?
C12 C11 H11 109.9 . . ?
O7 C12 C11 112.0(2) . . ?
O7 C12 H12A 109.2 . . ?
O7 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O1 C13 C1 114.9(2) . . ?
O2 C13 O1 125.2(3) . . ?
O2 C13 C1 119.9(3) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H10A O10 H10B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O6 0.82 2.12 2.868(3) 152.3 1_655 yes
O6 H6 O5 0.82 2.05 2.823(3) 156.4 4_466 yes
O7 H7 O10 0.87(5) 1.82(5) 2.688(3) 174(4) . yes
O10 H10A O7 0.85 1.90 2.744(3) 173.1 1_455 yes
O10 H10B O2 0.85 1.97 2.814(3) 171.8 4_466 yes

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
O3 C1 C2 O5 -70.6(3) . . . . ?
O3 C1 C2 C3 53.6(3) . . . . ?
O3 C1 C13 O1 -12.0(3) . . . . ?
O3 C1 C13 O2 169.9(3) . . . . ?
O3 C4 C5 C6 -141.9(2) . . . . ?
O3 C4 C5 C10 39.9(3) . . . . ?
O4 C3 C11 O6 174.63(19) . . . . ?
O4 C3 C11 C12 55.8(3) . . . . ?
O4 C4 C5 C6 -20.2(3) . . . . ?
O4 C4 C5 C10 161.6(2) . . . . ?
O5 C2 C3 O4 68.8(3) . . . . ?
O5 C2 C3 C11 -52.8(3) . . . . ?
O6 C11 C12 O7 74.4(3) . . . . ?
O8 N1 C8 C7 171.2(3) . . . . ?
O8 N1 C8 C9 -9.0(4) . . . . ?
O9 N1 C8 C7 -9.0(4) . . . . ?
O9 N1 C8 C9 170.8(3) . . . . ?
N1 C8 C9 C10 -178.9(2) . . . . ?
C1 O3 C4 O4 64.8(2) . . . . ?
C1 O3 C4 C5 -173.9(2) . . . . ?
C1 C2 C3 O4 -53.7(3) . . . . ?
C1 C2 C3 C11 -175.4(2) . . . . ?
C2 C1 C13 O1 -134.6(2) . . . . ?
C2 C1 C13 O2 47.3(3) . . . . ?
C2 C3 C11 O6 -63.8(3) . . . . ?
C2 C3 C11 C12 177.3(2) . . . . ?
C3 O4 C4 O3 -66.7(2) . . . . ?
C3 O4 C4 C5 172.74(19) . . . . ?
C3 C11 C12 O7 -167.9(2) . . . . ?
C4 O3 C1 C2 -58.6(3) . . . . ?
C4 O3 C1 C13 179.8(2) . . . . ?
C4 O4 C3 C2 60.6(3) . . . . ?
C4 O4 C3 C11 -175.00(19) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
C4 C5 C10 C9 177.2(2) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C6 C5 C10 C9 -1.0(4) . . . . ?
C6 C7 C8 N1 178.4(3) . . . . ?
C6 C7 C8 C9 -1.4(5) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 C5 0.3(4) . . . . ?
C10 C5 C6 C7 0.5(4) . . . . ?
C13 C1 C2 O5 51.8(3) . . . . ?
C13 C1 C2 C3 176.0(2) . . . . ?
C14 O1 C13 O2 -1.0(4) . . . . ?
C14 O1 C13 C1 -179.0(2) . . . . ?

_olex2_date_sample_data_collection 2021-11-20
_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 1.707
_oxdiff_exptl_absorpt_empirical_full_min 0.208
