# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_2431
_database_code_depnum_ccdc_archive 'CCDC 2424744'
loop_
_audit_author_name
_audit_author_address
liuxuge 'henu university'
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 N2 O5'
_chemical_formula_sum            'C18 H22 N2 O5'
_chemical_formula_weight         346.37
_chemical_absolute_configuration unk
_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      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                   9.1504(4)
_cell_length_b                   19.6553(6)
_cell_length_c                   9.7569(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.207(4)
_cell_angle_gamma                90
_cell_volume                     1715.15(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2890
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      71.5360
_cell_measurement_theta_min      4.4890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59560
_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            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6872
_diffrn_reflns_point_group_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.200
_diffrn_reflns_theta_min         4.499
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(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 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  34.00   1.00    1.04    --  -40.73  77.00  60.00  106
  2  ω   -109.00 -18.00   1.00    1.04    --  -40.73 -57.00 150.00   91
  3  ω     81.00 178.00   1.00    1.50    --  106.95  30.00  90.00   97
  4  ω    101.00 167.00   1.00    1.50    --  106.95 125.00   0.00   66
  5  ω     58.00  86.00   1.00    1.50    --  106.95 -45.00 150.00   28
  6  ω     90.00 133.00   1.00    1.50    --  106.95 -45.00 150.00   43
  7  ω     28.00 108.00   1.00    1.50    --  106.95 -94.00 -30.00   80
  8  ω     64.00  94.00   1.00    1.50    --  106.95 -77.00-120.00   30
  9  ω     51.00  91.00   1.00    1.04    --   40.73-125.00-180.00   40
 10  ω     32.00 121.00   1.00    1.50    --  106.95 -30.00 -90.00   89
;
_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      -0.0289298000
_diffrn_orient_matrix_UB_12      -0.0341055000
_diffrn_orient_matrix_UB_13      -0.1453898000
_diffrn_orient_matrix_UB_21      -0.1485930000
_diffrn_orient_matrix_UB_22      -0.0289960000
_diffrn_orient_matrix_UB_23      0.0251680000
_diffrn_orient_matrix_UB_31      -0.0822399000
_diffrn_orient_matrix_UB_32      0.0643399000
_diffrn_orient_matrix_UB_33      -0.0656450000
_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         0.388
_reflns_Friedel_fraction_full    0.442
_reflns_Friedel_fraction_max     0.400
_reflns_number_gt                4285
_reflns_number_total             4797
_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 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.022
_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)+(0.0661P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1319
_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
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C26(H26), C27(H27), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3A), C5(H5), C36(H36), N3(H3), C20(H20), C21(H21),
 C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C)
;
_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 0.3555(4) 0.40497(18) 0.5045(3) 0.0409(8) Uani 1 1 d . . . . .
O2 O 0.5316(3) 0.32679(16) 0.5899(3) 0.0358(7) Uani 1 1 d . . . . .
O3 O 0.5247(3) 0.45315(14) 0.3892(3) 0.0377(7) Uani 1 1 d . . . . .
O4 O 0.7790(4) 0.41159(15) 0.2982(3) 0.0402(7) Uani 1 1 d . . . . .
O5 O 0.6940(3) 0.30445(15) 0.2902(3) 0.0385(7) Uani 1 1 d . . . . .
N1 N 0.3057(4) 0.33913(17) 0.1753(4) 0.0311(7) Uani 1 1 d . . . . .
N2 N 0.2519(4) 0.44844(17) 0.2048(4) 0.0334(8) Uani 1 1 d . . . . .
H2 H 0.254229 0.488558 0.245200 0.040 Uiso 1 1 calc R U . . .
C1 C 0.1668(5) 0.4303(2) 0.0757(4) 0.0310(9) Uani 1 1 d . . . . .
C2 C 0.0642(5) 0.4663(2) -0.0231(5) 0.0397(10) Uani 1 1 d . . . . .
H2A H 0.042392 0.512846 -0.009903 0.048 Uiso 1 1 calc R U . . .
C3 C -0.0046(5) 0.4308(3) -0.1417(5) 0.0424(11) Uani 1 1 d . . . . .
H3A H -0.075137 0.453524 -0.212271 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1297(5) 0.3272(2) -0.0619(4) 0.0363(9) Uani 1 1 d . . . . .
H5 H 0.150978 0.280650 -0.075521 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2011(5) 0.3620(2) 0.0579(4) 0.0308(9) Uani 1 1 d . . . . .
C7 C 0.3314(5) 0.3924(2) 0.2574(4) 0.0290(8) Uani 1 1 d . . . . .
C8 C 0.4375(5) 0.3953(2) 0.3973(4) 0.0304(9) Uani 1 1 d . . . . .
C9 C 0.5266(5) 0.3292(2) 0.4429(4) 0.0292(8) Uani 1 1 d . . . . .
H9 H 0.471240 0.288958 0.395214 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6881(5) 0.3281(2) 0.4263(4) 0.0316(9) Uani 1 1 d . . . . .
H10 H 0.747774 0.297032 0.498215 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7627(5) 0.3989(2) 0.4371(4) 0.0343(9) Uani 1 1 d . . . . .
H11 H 0.862809 0.397443 0.502562 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6684(5) 0.4532(2) 0.4799(5) 0.0383(10) Uani 1 1 d . . . . .
H12A H 0.658274 0.445406 0.577664 0.046 Uiso 1 1 calc R U . . .
H12B H 0.716628 0.498063 0.475642 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4229(6) 0.3889(3) 0.7529(5) 0.0502(13) Uani 1 1 d . . . . .
H13A H 0.457388 0.355295 0.826913 0.075 Uiso 1 1 calc R U . . .
H13B H 0.329869 0.409731 0.766790 0.075 Uiso 1 1 calc R U . . .
H13C H 0.499384 0.424159 0.756657 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3957(5) 0.3544(2) 0.6127(4) 0.0369(10) Uani 1 1 d . . . . .
C15 C 0.2762(6) 0.3010(3) 0.5964(6) 0.0541(13) Uani 1 1 d . . . . .
H15A H 0.266516 0.278638 0.505175 0.081 Uiso 1 1 calc R U . . .
H15B H 0.180809 0.322270 0.602218 0.081 Uiso 1 1 calc R U . . .
H15C H 0.303104 0.267160 0.671312 0.081 Uiso 1 1 calc R U . . .
C16 C 0.9505(6) 0.3231(3) 0.2723(8) 0.0694(18) Uani 1 1 d . . . . .
H16A H 0.976716 0.313629 0.373107 0.104 Uiso 1 1 calc R U . . .
H16B H 1.017120 0.358353 0.249157 0.104 Uiso 1 1 calc R U . . .
H16C H 0.961537 0.281483 0.220045 0.104 Uiso 1 1 calc R U . . .
C17 C 0.7907(6) 0.3475(2) 0.2330(5) 0.0415(11) Uani 1 1 d . . . . .
C18 C 0.7308(9) 0.3548(3) 0.0798(6) 0.0700(19) Uani 1 1 d . . . . .
H18A H 0.735436 0.310745 0.033729 0.105 Uiso 1 1 calc R U . . .
H18B H 0.790802 0.388150 0.041234 0.105 Uiso 1 1 calc R U . . .
H18C H 0.626750 0.370229 0.063347 0.105 Uiso 1 1 calc R U . . .
C36 C 0.0272(5) 0.3625(3) -0.1600(5) 0.0387(10) Uani 1 1 d . . . . .
H36 H -0.023154 0.339621 -0.242371 0.046 Uiso 1 1 calc R U . . .
O6 O 1.0075(3) 0.53609(14) 0.4045(3) 0.0314(6) Uani 1 1 d . . . . .
O7 O 1.1380(3) 0.59070(14) 0.2598(3) 0.0306(6) Uani 1 1 d . . . . .
O8 O 1.2137(3) 0.67013(15) 0.4259(3) 0.0339(6) Uani 1 1 d . . . . .
O9 O 0.8984(3) 0.67158(16) 0.5870(3) 0.0360(7) Uani 1 1 d . . . . .
O10 O 0.9254(4) 0.56467(16) 0.6656(3) 0.0395(7) Uani 1 1 d . . . . .
N3 N 0.7828(4) 0.54703(17) 0.1912(3) 0.0297(7) Uani 1 1 d . . . . .
H3 H 0.801819 0.505235 0.222198 0.036 Uiso 1 1 calc R U . . .
N4 N 0.8150(4) 0.65862(17) 0.1665(3) 0.0284(7) Uani 1 1 d . . . . .
C4 C 0.8704(4) 0.6026(2) 0.2287(4) 0.0241(7) Uani 1 1 d . . . . .
C19 C 0.6807(5) 0.6385(2) 0.0807(4) 0.0304(8) Uani 1 1 d . . . . .
C20 C 0.5724(5) 0.6767(3) -0.0117(4) 0.0377(10) Uani 1 1 d . . . . .
H20 H 0.584569 0.724073 -0.024576 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4489(5) 0.6426(3) -0.0820(5) 0.0442(11) Uani 1 1 d . . . . .
H21 H 0.374478 0.667194 -0.145552 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4279(6) 0.5734(3) -0.0642(6) 0.0506(13) Uani 1 1 d . . . . .
H22 H 0.339164 0.552291 -0.114307 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5325(5) 0.5348(3) 0.0242(5) 0.0439(11) Uani 1 1 d . . . . .
H23 H 0.518849 0.487376 0.035854 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6592(4) 0.5686(2) 0.0957(4) 0.0312(9) Uani 1 1 d . . . . .
C25 C 1.0184(4) 0.5964(2) 0.3321(4) 0.0271(8) Uani 1 1 d . . . . .
C26 C 1.0592(5) 0.6608(2) 0.4241(4) 0.0294(8) Uani 1 1 d . . . . .
H26 H 1.000199 0.700790 0.379292 0.035 Uiso 1 1 calc R U . . .
C27 C 1.0463(5) 0.6543(2) 0.5765(4) 0.0317(9) Uani 1 1 d . . . . .
H27 H 1.118826 0.685927 0.635862 0.038 Uiso 1 1 calc R U . . .
C28 C 1.0684(5) 0.5817(2) 0.6376(4) 0.0344(9) Uani 1 1 d . . . . .
H28 H 1.146089 0.581840 0.726746 0.041 Uiso 1 1 calc R U . . .
C29 C 1.1091(5) 0.5308(2) 0.5359(4) 0.0338(9) Uani 1 1 d . . . . .
H29A H 1.212089 0.539619 0.523666 0.041 Uiso 1 1 calc R U . . .
H29B H 1.105621 0.484238 0.573575 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6894(6) 0.6190(3) 0.6528(6) 0.0536(13) Uani 1 1 d . . . . .
H30A H 0.641415 0.662144 0.668009 0.080 Uiso 1 1 calc R U . . .
H30B H 0.660756 0.583846 0.713187 0.080 Uiso 1 1 calc R U . . .
H30C H 0.657216 0.605425 0.554363 0.080 Uiso 1 1 calc R U . . .
C31 C 0.8576(5) 0.6279(2) 0.6878(4) 0.0376(10) Uani 1 1 d . . . . .
C32 C 0.9137(6) 0.6531(3) 0.8355(5) 0.0509(13) Uani 1 1 d . . . . .
H32A H 1.022673 0.658177 0.853437 0.076 Uiso 1 1 calc R U . . .
H32B H 0.887280 0.620243 0.901827 0.076 Uiso 1 1 calc R U . . .
H32C H 0.867821 0.697140 0.847100 0.076 Uiso 1 1 calc R U . . .
C33 C 1.2008(5) 0.7026(2) 0.1837(5) 0.0393(10) Uani 1 1 d . . . . .
H33A H 1.221807 0.685962 0.095184 0.059 Uiso 1 1 calc R U . . .
H33B H 1.261459 0.743181 0.213930 0.059 Uiso 1 1 calc R U . . .
H33C H 1.094583 0.714273 0.170206 0.059 Uiso 1 1 calc R U . . .
C34 C 1.2388(5) 0.6479(2) 0.2944(4) 0.0331(9) Uani 1 1 d . . . . .
C35 C 1.3976(5) 0.6234(3) 0.3148(5) 0.0427(11) Uani 1 1 d . . . . .
H35A H 1.416118 0.588536 0.388183 0.064 Uiso 1 1 calc R U . . .
H35B H 1.466048 0.661702 0.342557 0.064 Uiso 1 1 calc R U . . .
H35C H 1.414199 0.603996 0.226776 0.064 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 1.424(5) . ?
O1 C14 1.440(5) . ?
O2 C9 1.426(5) . ?
O2 C14 1.417(5) . ?
O3 C8 1.401(5) . ?
O3 C12 1.422(5) . ?
O4 C11 1.416(5) . ?
O4 C17 1.426(6) . ?
O5 C10 1.418(5) . ?
O5 C17 1.421(5) . ?
N1 C6 1.402(5) . ?
N1 C7 1.309(5) . ?
N2 H2 0.8800 . ?
N2 C1 1.380(5) . ?
N2 C7 1.360(5) . ?
C1 C2 1.389(6) . ?
C1 C6 1.398(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.384(7) . ?
C3 H3A 0.9500 . ?
C3 C36 1.394(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(6) . ?
C5 C36 1.378(6) . ?
C7 C8 1.500(6) . ?
C8 C9 1.547(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.520(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.545(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.487(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.500(6) . ?
C14 C15 1.500(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.509(7) . ?
C17 C18 1.486(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C36 H36 0.9500 . ?
O6 C25 1.394(5) . ?
O6 C29 1.419(5) . ?
O7 C25 1.426(5) . ?
O7 C34 1.449(5) . ?
O8 C26 1.422(5) . ?
O8 C34 1.419(5) . ?
O9 C27 1.421(5) . ?
O9 C31 1.415(5) . ?
O10 C28 1.432(5) . ?
O10 C31 1.426(5) . ?
N3 H3 0.8800 . ?
N3 C4 1.359(5) . ?
N3 C24 1.372(5) . ?
N4 C4 1.306(5) . ?
N4 C19 1.390(5) . ?
C4 C25 1.513(5) . ?
C19 C20 1.406(6) . ?
C19 C24 1.401(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C25 C26 1.551(5) . ?
C26 H26 1.0000 . ?
C26 C27 1.522(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.542(6) . ?
C28 H28 1.0000 . ?
C28 C29 1.510(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.514(7) . ?
C31 C32 1.507(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.512(6) . ?
C34 C35 1.504(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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 C14 110.7(3) . . ?
C14 O2 C9 107.6(3) . . ?
C8 O3 C12 115.4(3) . . ?
C11 O4 C17 107.7(3) . . ?
C10 O5 C17 108.9(3) . . ?
C7 N1 C6 104.3(3) . . ?
C1 N2 H2 126.6 . . ?
C7 N2 H2 126.6 . . ?
C7 N2 C1 106.8(3) . . ?
N2 C1 C2 132.0(4) . . ?
N2 C1 C6 105.3(3) . . ?
C2 C1 C6 122.7(4) . . ?
C1 C2 H2A 121.8 . . ?
C3 C2 C1 116.3(4) . . ?
C3 C2 H2A 121.8 . . ?
C2 C3 H3A 119.2 . . ?
C2 C3 C36 121.6(4) . . ?
C36 C3 H3A 119.2 . . ?
C6 C5 H5 121.1 . . ?
C36 C5 H5 121.1 . . ?
C36 C5 C6 117.8(4) . . ?
C1 C6 N1 109.8(3) . . ?
C5 C6 N1 130.3(4) . . ?
C5 C6 C1 119.9(4) . . ?
N1 C7 N2 113.9(4) . . ?
N1 C7 C8 125.8(4) . . ?
N2 C7 C8 120.3(4) . . ?
O1 C8 C7 109.5(3) . . ?
O1 C8 C9 103.2(3) . . ?
O3 C8 O1 109.1(3) . . ?
O3 C8 C7 104.3(3) . . ?
O3 C8 C9 115.2(3) . . ?
C7 C8 C9 115.5(3) . . ?
O2 C9 C8 102.7(3) . . ?
O2 C9 H9 110.3 . . ?
O2 C9 C10 106.3(3) . . ?
C8 C9 H9 110.3 . . ?
C10 C9 C8 116.6(3) . . ?
C10 C9 H9 110.3 . . ?
O5 C10 C9 109.5(3) . . ?
O5 C10 H10 109.5 . . ?
O5 C10 C11 104.8(3) . . ?
C9 C10 H10 109.5 . . ?
C9 C10 C11 113.9(4) . . ?
C11 C10 H10 109.5 . . ?
O4 C11 C10 103.2(3) . . ?
O4 C11 H11 110.4 . . ?
O4 C11 C12 109.1(4) . . ?
C10 C11 H11 110.4 . . ?
C12 C11 C10 113.1(4) . . ?
C12 C11 H11 110.4 . . ?
O3 C12 C11 109.9(4) . . ?
O3 C12 H12A 109.7 . . ?
O3 C12 H12B 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
O1 C14 C13 108.9(4) . . ?
O1 C14 C15 109.8(4) . . ?
O2 C14 O1 104.3(3) . . ?
O2 C14 C13 109.5(4) . . ?
O2 C14 C15 111.1(4) . . ?
C13 C14 C15 112.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
O4 C17 C16 109.1(4) . . ?
O4 C17 C18 108.5(4) . . ?
O5 C17 O4 103.8(3) . . ?
O5 C17 C16 111.2(4) . . ?
O5 C17 C18 109.0(5) . . ?
C18 C17 C16 114.7(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C36 H36 119.1 . . ?
C5 C36 C3 121.7(4) . . ?
C5 C36 H36 119.1 . . ?
C25 O6 C29 114.6(3) . . ?
C25 O7 C34 110.0(3) . . ?
C34 O8 C26 107.4(3) . . ?
C31 O9 C27 107.5(3) . . ?
C31 O10 C28 105.7(3) . . ?
C4 N3 H3 126.6 . . ?
C4 N3 C24 106.8(3) . . ?
C24 N3 H3 126.6 . . ?
C4 N4 C19 104.3(3) . . ?
N3 C4 C25 120.5(3) . . ?
N4 C4 N3 113.8(3) . . ?
N4 C4 C25 125.7(4) . . ?
N4 C19 C20 130.4(4) . . ?
N4 C19 C24 110.0(3) . . ?
C24 C19 C20 119.7(4) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 117.2(4) . . ?
C21 C20 H20 121.4 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.5(4) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 121.7 . . ?
C22 C23 C24 116.6(5) . . ?
C24 C23 H23 121.7 . . ?
N3 C24 C19 105.1(3) . . ?
N3 C24 C23 132.4(4) . . ?
C23 C24 C19 122.5(4) . . ?
O6 C25 O7 109.2(3) . . ?
O6 C25 C4 104.9(3) . . ?
O6 C25 C26 115.8(3) . . ?
O7 C25 C4 110.4(3) . . ?
O7 C25 C26 103.5(3) . . ?
C4 C25 C26 113.0(3) . . ?
O8 C26 C25 103.2(3) . . ?
O8 C26 H26 110.3 . . ?
O8 C26 C27 106.3(3) . . ?
C25 C26 H26 110.3 . . ?
C27 C26 C25 116.0(3) . . ?
C27 C26 H26 110.3 . . ?
O9 C27 C26 108.8(3) . . ?
O9 C27 H27 109.6 . . ?
O9 C27 C28 104.0(3) . . ?
C26 C27 H27 109.6 . . ?
C26 C27 C28 115.1(3) . . ?
C28 C27 H27 109.6 . . ?
O10 C28 C27 103.9(3) . . ?
O10 C28 H28 110.2 . . ?
O10 C28 C29 109.4(4) . . ?
C27 C28 H28 110.2 . . ?
C29 C28 C27 112.9(3) . . ?
C29 C28 H28 110.2 . . ?
O6 C29 C28 109.9(3) . . ?
O6 C29 H29A 109.7 . . ?
O6 C29 H29B 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
O9 C31 O10 103.6(3) . . ?
O9 C31 C30 108.5(4) . . ?
O9 C31 C32 112.2(4) . . ?
O10 C31 C30 108.7(4) . . ?
O10 C31 C32 111.1(4) . . ?
C32 C31 C30 112.3(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O7 C34 C33 110.3(3) . . ?
O7 C34 C35 109.4(4) . . ?
O8 C34 O7 103.5(3) . . ?
O8 C34 C33 111.8(4) . . ?
O8 C34 C35 108.4(3) . . ?
C35 C34 C33 113.1(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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 C8 C9 O2 -22.8(4) . . . . ?
O1 C8 C9 C10 -138.6(3) . . . . ?
O2 C9 C10 O5 157.7(3) . . . . ?
O2 C9 C10 C11 -85.3(4) . . . . ?
O3 C8 C9 O2 96.0(4) . . . . ?
O3 C8 C9 C10 -19.8(5) . . . . ?
O4 C11 C12 O3 60.6(5) . . . . ?
O5 C10 C11 O4 9.5(4) . . . . ?
O5 C10 C11 C12 127.1(4) . . . . ?
N1 C7 C8 O1 -113.7(5) . . . . ?
N1 C7 C8 O3 129.6(4) . . . . ?
N1 C7 C8 C9 2.2(6) . . . . ?
N2 C1 C2 C3 -178.3(5) . . . . ?
N2 C1 C6 N1 0.1(5) . . . . ?
N2 C1 C6 C5 178.2(4) . . . . ?
N2 C7 C8 O1 66.7(5) . . . . ?
N2 C7 C8 O3 -49.9(5) . . . . ?
N2 C7 C8 C9 -177.4(4) . . . . ?
C1 N2 C7 N1 -0.4(5) . . . . ?
C1 N2 C7 C8 179.3(4) . . . . ?
C1 C2 C3 C36 0.4(7) . . . . ?
C2 C1 C6 N1 -178.9(4) . . . . ?
C2 C1 C6 C5 -0.8(7) . . . . ?
C2 C3 C36 C5 -0.7(7) . . . . ?
C6 N1 C7 N2 0.4(5) . . . . ?
C6 N1 C7 C8 -179.2(4) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
C6 C5 C36 C3 0.3(7) . . . . ?
C7 N1 C6 C1 -0.3(5) . . . . ?
C7 N1 C6 C5 -178.1(4) . . . . ?
C7 N2 C1 C2 179.0(5) . . . . ?
C7 N2 C1 C6 0.1(5) . . . . ?
C7 C8 C9 O2 -142.2(3) . . . . ?
C7 C8 C9 C10 102.0(4) . . . . ?
C8 O1 C14 O2 16.3(5) . . . . ?
C8 O1 C14 C13 133.1(4) . . . . ?
C8 O1 C14 C15 -102.8(4) . . . . ?
C8 O3 C12 C11 66.3(5) . . . . ?
C8 C9 C10 O5 -88.5(4) . . . . ?
C8 C9 C10 C11 28.5(5) . . . . ?
C9 O2 C14 O1 -32.0(4) . . . . ?
C9 O2 C14 C13 -148.4(4) . . . . ?
C9 O2 C14 C15 86.2(4) . . . . ?
C9 C10 C11 O4 -110.2(4) . . . . ?
C9 C10 C11 C12 7.5(5) . . . . ?
C10 O5 C17 O4 -28.8(5) . . . . ?
C10 O5 C17 C16 88.4(5) . . . . ?
C10 O5 C17 C18 -144.2(4) . . . . ?
C10 C11 C12 O3 -53.5(5) . . . . ?
C11 O4 C17 O5 35.5(4) . . . . ?
C11 O4 C17 C16 -83.2(5) . . . . ?
C11 O4 C17 C18 151.2(5) . . . . ?
C12 O3 C8 O1 87.6(4) . . . . ?
C12 O3 C8 C7 -155.6(4) . . . . ?
C12 O3 C8 C9 -27.9(5) . . . . ?
C14 O1 C8 O3 -118.8(4) . . . . ?
C14 O1 C8 C7 127.7(4) . . . . ?
C14 O1 C8 C9 4.2(4) . . . . ?
C14 O2 C9 C8 34.2(4) . . . . ?
C14 O2 C9 C10 157.1(3) . . . . ?
C17 O4 C11 C10 -27.5(4) . . . . ?
C17 O4 C11 C12 -148.0(4) . . . . ?
C17 O5 C10 C9 134.5(4) . . . . ?
C17 O5 C10 C11 11.9(5) . . . . ?
C36 C5 C6 N1 178.1(4) . . . . ?
C36 C5 C6 C1 0.5(6) . . . . ?
O6 C25 C26 O8 101.9(4) . . . . ?
O6 C25 C26 C27 -13.9(5) . . . . ?
O7 C25 C26 O8 -17.6(4) . . . . ?
O7 C25 C26 C27 -133.4(4) . . . . ?
O8 C26 C27 O9 157.3(3) . . . . ?
O8 C26 C27 C28 -86.5(4) . . . . ?
O9 C27 C28 O10 4.3(4) . . . . ?
O9 C27 C28 C29 122.7(4) . . . . ?
O10 C28 C29 O6 65.1(4) . . . . ?
N3 C4 C25 O6 -20.6(5) . . . . ?
N3 C4 C25 O7 96.9(4) . . . . ?
N3 C4 C25 C26 -147.7(4) . . . . ?
N4 C4 C25 O6 160.4(4) . . . . ?
N4 C4 C25 O7 -82.1(5) . . . . ?
N4 C4 C25 C26 33.4(5) . . . . ?
N4 C19 C20 C21 -179.3(4) . . . . ?
N4 C19 C24 N3 -0.3(4) . . . . ?
N4 C19 C24 C23 178.8(4) . . . . ?
C4 N3 C24 C19 0.1(4) . . . . ?
C4 N3 C24 C23 -178.8(5) . . . . ?
C4 N4 C19 C20 -179.8(4) . . . . ?
C4 N4 C19 C24 0.3(4) . . . . ?
C4 C25 C26 O8 -137.0(3) . . . . ?
C4 C25 C26 C27 107.2(4) . . . . ?
C19 N4 C4 N3 -0.2(4) . . . . ?
C19 N4 C4 C25 178.8(3) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C19 C24 N3 179.8(4) . . . . ?
C20 C19 C24 C23 -1.1(7) . . . . ?
C20 C21 C22 C23 -1.2(9) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C23 C24 N3 179.2(5) . . . . ?
C22 C23 C24 C19 0.5(7) . . . . ?
C24 N3 C4 N4 0.1(4) . . . . ?
C24 N3 C4 C25 -179.0(3) . . . . ?
C24 C19 C20 C21 0.6(6) . . . . ?
C25 O6 C29 C28 68.2(4) . . . . ?
C25 O7 C34 O8 23.5(4) . . . . ?
C25 O7 C34 C33 -96.2(4) . . . . ?
C25 O7 C34 C35 138.8(3) . . . . ?
C25 C26 C27 O9 -88.7(4) . . . . ?
C25 C26 C27 C28 27.6(5) . . . . ?
C26 O8 C34 O7 -35.5(4) . . . . ?
C26 O8 C34 C33 83.1(4) . . . . ?
C26 O8 C34 C35 -151.6(4) . . . . ?
C26 C27 C28 O10 -114.7(4) . . . . ?
C26 C27 C28 C29 3.8(5) . . . . ?
C27 O9 C31 O10 -36.7(4) . . . . ?
C27 O9 C31 C30 -152.1(4) . . . . ?
C27 O9 C31 C32 83.2(4) . . . . ?
C27 C28 C29 O6 -50.1(5) . . . . ?
C28 O10 C31 O9 39.2(4) . . . . ?
C28 O10 C31 C30 154.5(4) . . . . ?
C28 O10 C31 C32 -81.5(4) . . . . ?
C29 O6 C25 O7 82.0(4) . . . . ?
C29 O6 C25 C4 -159.7(3) . . . . ?
C29 O6 C25 C26 -34.4(5) . . . . ?
C31 O9 C27 C26 142.9(3) . . . . ?
C31 O9 C27 C28 19.7(4) . . . . ?
C31 O10 C28 C27 -26.4(4) . . . . ?
C31 O10 C28 C29 -147.2(3) . . . . ?
C34 O7 C25 O6 -127.5(3) . . . . ?
C34 O7 C25 C4 117.7(3) . . . . ?
C34 O7 C25 C26 -3.6(4) . . . . ?
C34 O8 C26 C25 33.1(4) . . . . ?
C34 O8 C26 C27 155.6(3) . . . . ?

_olex2_date_sample_data_collection 2023-07-24
_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 1.645
_oxdiff_exptl_absorpt_empirical_full_min 0.634
