# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_20230421i
_database_code_depnum_ccdc_archive 'CCDC 2259617'
loop_
_audit_author_name
_audit_author_address
ni
;anhui normal university
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 N2 O6'
_chemical_formula_sum            'C34 H28 N2 O6'
_chemical_formula_weight         560.58
_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                   9.2858(6)
_cell_length_b                   10.8685(7)
_cell_length_c                   27.6229(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2787.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      71.847
_cell_measurement_theta_min      4.373
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1557 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.5787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_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  0.0969
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.594
_diffrn_reflns_theta_min         3.200
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5006
_reflns_number_total             5556
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 2034 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(7)
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.058
_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)+(0.0733P)²+0.1366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1124
_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 Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C26(H26A,H26B,H26C)
;
_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 0.7344(2) 0.0990(2) 0.80967(7) 0.0759(6) Uani 1 1 d . . . . .
O2 O 0.8675(2) 0.2162(2) 0.76066(6) 0.0611(5) Uani 1 1 d . . . . .
O3 O 0.6262(3) 0.67247(18) 0.71153(9) 0.0806(7) Uani 1 1 d . . . . .
O4 O 0.7316(2) 0.51544(18) 0.74888(7) 0.0610(4) Uani 1 1 d . . . . .
O5 O 0.6511(3) 0.4574(2) 0.56960(7) 0.0696(5) Uani 1 1 d . . . . .
N1 N 0.5552(2) -0.02416(17) 0.67844(8) 0.0507(5) Uani 1 1 d . . . . .
N2 N 0.5368(2) 0.5280(2) 0.63679(8) 0.0543(5) Uani 1 1 d . . . . .
H2 H 0.467311 0.574177 0.646446 0.065 Uiso 1 1 calc R U . . .
O6 O 0.4274(3) 0.5441(2) 0.56606(8) 0.0764(6) Uani 1 1 d . . . . .
C1 C 0.6100(2) -0.0126(2) 0.72360(10) 0.0531(5) Uani 1 1 d . . . . .
H1 H 0.595503 -0.066993 0.749121 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6909(2) 0.0937(2) 0.72533(9) 0.0471(5) Uani 1 1 d . . . . .
C3 C 0.6853(2) 0.1500(2) 0.67846(8) 0.0429(4) Uani 1 1 d . . . . .
C4 C 0.5992(2) 0.0755(2) 0.64979(9) 0.0452(5) Uani 1 1 d . . . . .
C5 C 0.5485(2) 0.0798(2) 0.60023(9) 0.0494(5) Uani 1 1 d . . . . .
C6 C 0.5909(3) 0.1725(2) 0.56798(9) 0.0543(5) Uani 1 1 d . . . . .
H6 H 0.654219 0.233457 0.578254 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5395(4) 0.1741(3) 0.52099(10) 0.0668(7) Uani 1 1 d . . . . .
H7 H 0.568547 0.236074 0.499942 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4449(4) 0.0840(4) 0.50498(12) 0.0775(9) Uani 1 1 d . . . . .
H8 H 0.409389 0.086531 0.473507 0.093 Uiso 1 1 calc R U . . .
C9 C 0.4041(3) -0.0082(4) 0.53550(13) 0.0753(9) Uani 1 1 d . . . . .
H9 H 0.341561 -0.068899 0.524437 0.090 Uiso 1 1 calc R U . . .
C10 C 0.4550(3) -0.0132(3) 0.58348(11) 0.0587(6) Uani 1 1 d . . . . .
C11 C 0.4150(3) -0.1120(3) 0.61597(13) 0.0692(8) Uani 1 1 d . . . . .
H11 H 0.353276 -0.173350 0.605063 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4649(3) -0.1168(2) 0.66119(13) 0.0653(7) Uani 1 1 d . . . . .
H12 H 0.439485 -0.182004 0.681240 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7646(2) 0.1345(2) 0.76916(9) 0.0511(5) Uani 1 1 d . . . . .
C14 C 0.9431(4) 0.2637(4) 0.80249(12) 0.0806(9) Uani 1 1 d . . . . .
H14A H 0.992974 0.197359 0.818937 0.097 Uiso 1 1 calc R U . . .
H14B H 0.875018 0.300035 0.824957 0.097 Uiso 1 1 calc R U . . .
C15 C 1.0476(4) 0.3574(4) 0.78642(14) 0.0807(9) Uani 1 1 d . . . . .
H15A H 1.115728 0.320498 0.764690 0.121 Uiso 1 1 calc R U . . .
H15B H 1.097405 0.390059 0.814024 0.121 Uiso 1 1 calc R U . . .
H15C H 0.997592 0.422626 0.770083 0.121 Uiso 1 1 calc R U . . .
C16 C 0.7585(2) 0.26564(19) 0.66334(7) 0.0408(4) Uani 1 1 d . . . . .
C17 C 0.9048(2) 0.2578(2) 0.64115(8) 0.0438(4) Uani 1 1 d . . . . .
C18 C 0.9993(3) 0.3580(2) 0.64358(10) 0.0571(6) Uani 1 1 d . . . . .
H18 H 0.970512 0.430099 0.658932 0.069 Uiso 1 1 calc R U . . .
C19 C 1.1351(3) 0.3504(3) 0.62329(12) 0.0697(7) Uani 1 1 d . . . . .
H19 H 1.197127 0.417448 0.625173 0.084 Uiso 1 1 calc R U . . .
C20 C 1.1793(3) 0.2449(3) 0.60038(11) 0.0667(7) Uani 1 1 d . . . . .
H20 H 1.270700 0.240386 0.586713 0.080 Uiso 1 1 calc R U . . .
C21 C 1.0870(3) 0.1453(3) 0.59778(10) 0.0614(6) Uani 1 1 d . . . . .
H21 H 1.116363 0.073774 0.582162 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9511(3) 0.1515(2) 0.61832(9) 0.0517(5) Uani 1 1 d . . . . .
H22 H 0.890309 0.083610 0.616750 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6937(2) 0.3718(2) 0.66901(8) 0.0442(4) Uani 1 1 d . . . . .
C24 C 0.6323(2) 0.4803(2) 0.67193(8) 0.0446(4) Uani 1 1 d . . . . .
C25 C 0.6611(3) 0.5673(2) 0.71245(10) 0.0505(5) Uani 1 1 d . . . . .
C26 C 0.7643(4) 0.5956(3) 0.78947(11) 0.0728(8) Uani 1 1 d . . . . .
H26A H 0.848113 0.643841 0.782086 0.109 Uiso 1 1 calc R U . . .
H26B H 0.782426 0.546736 0.817772 0.109 Uiso 1 1 calc R U . . .
H26C H 0.684114 0.649270 0.795387 0.109 Uiso 1 1 calc R U . . .
C27 C 0.5486(3) 0.5050(2) 0.58881(9) 0.0542(5) Uani 1 1 d . . . . .
C28 C 0.4104(6) 0.5080(3) 0.51613(13) 0.0891(11) Uani 1 1 d . . . . .
H28A H 0.317970 0.467664 0.512125 0.107 Uiso 1 1 calc R U . . .
H28B H 0.484976 0.449190 0.507786 0.107 Uiso 1 1 calc R U . . .
C29 C 0.4190(3) 0.6159(3) 0.48223(10) 0.0609(6) Uani 1 1 d . . . . .
C30 C 0.3050(3) 0.6382(3) 0.45171(12) 0.0712(8) Uani 1 1 d . . . . .
H30 H 0.225275 0.586469 0.452604 0.085 Uiso 1 1 calc R U . . .
C31 C 0.3066(6) 0.7356(4) 0.41984(13) 0.0927(12) Uani 1 1 d . . . . .
H31 H 0.228551 0.750360 0.399563 0.111 Uiso 1 1 calc R U . . .
C32 C 0.4254(8) 0.8103(4) 0.41857(15) 0.1070(17) Uani 1 1 d . . . . .
H32 H 0.427301 0.877187 0.397598 0.128 Uiso 1 1 calc R U . . .
C33 C 0.5434(6) 0.7870(5) 0.44840(18) 0.1017(14) Uani 1 1 d . . . . .
H33 H 0.624911 0.836601 0.446820 0.122 Uiso 1 1 calc R U . . .
C34 C 0.5376(4) 0.6904(4) 0.48000(14) 0.0812(9) Uani 1 1 d . . . . .
H34 H 0.615447 0.675026 0.500294 0.097 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 C13 1.216(3) . ?
O2 C13 1.326(3) . ?
O2 C14 1.447(4) . ?
O3 C25 1.189(3) . ?
O4 C25 1.326(3) . ?
O4 C26 1.452(3) . ?
O5 C27 1.207(3) . ?
N1 C1 1.353(4) . ?
N1 C4 1.402(3) . ?
N1 C12 1.394(3) . ?
N2 H2 0.8600 . ?
N2 C24 1.414(3) . ?
N2 C27 1.353(3) . ?
O6 C27 1.357(4) . ?
O6 C28 1.443(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(3) . ?
C2 C3 1.433(3) . ?
C2 C13 1.460(4) . ?
C3 C4 1.386(3) . ?
C3 C16 1.489(3) . ?
C4 C5 1.448(4) . ?
C5 C6 1.401(4) . ?
C5 C10 1.411(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(5) . ?
C10 C11 1.447(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.333(5) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.475(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.493(3) . ?
C16 C23 1.310(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.312(3) . ?
C24 C25 1.490(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.503(5) . ?
C29 C30 1.374(4) . ?
C29 C34 1.368(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(7) . ?
C34 H34 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
C13 O2 C14 116.6(2) . . ?
C25 O4 C26 115.7(2) . . ?
C1 N1 C4 109.80(19) . . ?
C1 N1 C12 127.5(2) . . ?
C12 N1 C4 122.7(2) . . ?
C24 N2 H2 118.2 . . ?
C27 N2 H2 118.2 . . ?
C27 N2 C24 123.6(2) . . ?
C27 O6 C28 116.6(3) . . ?
N1 C1 H1 125.8 . . ?
N1 C1 C2 108.3(2) . . ?
C2 C1 H1 125.8 . . ?
C1 C2 C3 107.9(2) . . ?
C1 C2 C13 122.6(2) . . ?
C3 C2 C13 129.6(2) . . ?
C2 C3 C16 126.7(2) . . ?
C4 C3 C2 106.72(19) . . ?
C4 C3 C16 126.6(2) . . ?
N1 C4 C5 117.6(2) . . ?
C3 C4 N1 107.3(2) . . ?
C3 C4 C5 135.1(2) . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 C10 118.7(2) . . ?
C10 C5 C4 119.1(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C11 119.1(3) . . ?
C9 C10 C5 119.2(3) . . ?
C9 C10 C11 121.7(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
N1 C12 H12 120.0 . . ?
C11 C12 N1 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
O1 C13 O2 122.8(2) . . ?
O1 C13 C2 123.9(2) . . ?
O2 C13 C2 113.2(2) . . ?
O2 C14 H14A 109.9 . . ?
O2 C14 H14B 109.9 . . ?
O2 C14 C15 109.0(3) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
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 . . ?
C3 C16 C17 118.87(18) . . ?
C23 C16 C3 119.99(18) . . ?
C23 C16 C17 121.13(19) . . ?
C18 C17 C16 120.4(2) . . ?
C22 C17 C16 121.1(2) . . ?
C22 C17 C18 118.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.6(2) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C16 C23 C24 176.2(2) . . ?
N2 C24 C25 113.30(19) . . ?
C23 C24 N2 124.1(2) . . ?
C23 C24 C25 122.6(2) . . ?
O3 C25 O4 124.0(3) . . ?
O3 C25 C24 123.1(2) . . ?
O4 C25 C24 112.9(2) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 N2 125.0(3) . . ?
O5 C27 O6 125.8(2) . . ?
N2 C27 O6 109.2(2) . . ?
O6 C28 H28A 109.2 . . ?
O6 C28 H28B 109.2 . . ?
O6 C28 C29 112.2(3) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C30 C29 C28 118.6(3) . . ?
C34 C29 C28 122.2(3) . . ?
C34 C29 C30 119.2(3) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(4) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.5 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(4) . . ?
C33 C34 H34 119.5 . . ?

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
N1 C1 C2 C3 -0.1(3) . . . . ?
N1 C1 C2 C13 179.5(2) . . . . ?
N1 C4 C5 C6 -177.3(2) . . . . ?
N1 C4 C5 C10 1.8(3) . . . . ?
N2 C24 C25 O3 -11.3(4) . . . . ?
N2 C24 C25 O4 169.8(2) . . . . ?
O6 C28 C29 C30 -122.9(3) . . . . ?
O6 C28 C29 C34 58.8(5) . . . . ?
C1 N1 C4 C3 0.6(2) . . . . ?
C1 N1 C4 C5 -178.97(19) . . . . ?
C1 N1 C12 C11 177.1(3) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C16 -179.1(2) . . . . ?
C1 C2 C13 O1 -19.1(4) . . . . ?
C1 C2 C13 O2 161.8(2) . . . . ?
C2 C3 C4 N1 -0.7(2) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C16 C17 92.1(3) . . . . ?
C2 C3 C16 C23 -88.8(3) . . . . ?
C3 C2 C13 O1 160.4(3) . . . . ?
C3 C2 C13 O2 -18.7(4) . . . . ?
C3 C4 C5 C6 3.3(4) . . . . ?
C3 C4 C5 C10 -177.6(2) . . . . ?
C3 C16 C17 C18 -155.1(2) . . . . ?
C3 C16 C17 C22 24.1(3) . . . . ?
C4 N1 C1 C2 -0.3(3) . . . . ?
C4 N1 C12 C11 -1.0(4) . . . . ?
C4 C3 C16 C17 -87.5(3) . . . . ?
C4 C3 C16 C23 91.6(3) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C4 C5 C10 C9 179.1(2) . . . . ?
C4 C5 C10 C11 -1.5(3) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C5 C10 C11 C12 -0.1(4) . . . . ?
C6 C5 C10 C9 -1.7(4) . . . . ?
C6 C5 C10 C11 177.6(2) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 C5 0.7(4) . . . . ?
C8 C9 C10 C11 -178.6(3) . . . . ?
C9 C10 C11 C12 179.2(3) . . . . ?
C10 C5 C6 C7 1.4(4) . . . . ?
C10 C11 C12 N1 1.3(4) . . . . ?
C12 N1 C1 C2 -178.6(2) . . . . ?
C12 N1 C4 C3 179.0(2) . . . . ?
C12 N1 C4 C5 -0.6(3) . . . . ?
C13 O2 C14 C15 -177.1(3) . . . . ?
C13 C2 C3 C4 -179.1(2) . . . . ?
C13 C2 C3 C16 1.3(4) . . . . ?
C14 O2 C13 O1 -0.8(4) . . . . ?
C14 O2 C13 C2 178.3(3) . . . . ?
C16 C3 C4 N1 178.94(19) . . . . ?
C16 C3 C4 C5 -1.6(4) . . . . ?
C16 C17 C18 C19 179.6(2) . . . . ?
C16 C17 C22 C21 179.9(2) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C17 C22 C21 -0.9(4) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C17 0.9(4) . . . . ?
C22 C17 C18 C19 0.4(4) . . . . ?
C23 C16 C17 C18 25.8(3) . . . . ?
C23 C16 C17 C22 -155.0(2) . . . . ?
C23 C24 C25 O3 166.9(3) . . . . ?
C23 C24 C25 O4 -12.0(3) . . . . ?
C24 N2 C27 O5 -11.3(4) . . . . ?
C24 N2 C27 O6 168.7(2) . . . . ?
C26 O4 C25 O3 0.6(4) . . . . ?
C26 O4 C25 C24 179.5(2) . . . . ?
C27 N2 C24 C23 -34.0(4) . . . . ?
C27 N2 C24 C25 144.1(2) . . . . ?
C27 O6 C28 C29 -112.7(3) . . . . ?
C28 O6 C27 O5 10.4(4) . . . . ?
C28 O6 C27 N2 -169.6(3) . . . . ?
C28 C29 C30 C31 -180.0(3) . . . . ?
C28 C29 C34 C33 179.1(3) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C29 C34 C33 0.8(5) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C31 C32 C33 C34 -1.8(6) . . . . ?
C32 C33 C34 C29 0.8(6) . . . . ?
C34 C29 C30 C31 -1.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20220530c
_database_code_depnum_ccdc_archive 'CCDC 2287654'
loop_
_audit_author_name
_audit_author_address
ni
;anhui normal university
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 N2 O6'
_chemical_formula_sum            'C31 H30 N2 O6'
_chemical_formula_weight         526.57
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1018(8)
_cell_length_b                   11.4504(7)
_cell_length_c                   13.7104(12)
_cell_angle_alpha                105.430(3)
_cell_angle_beta                 99.759(3)
_cell_angle_gamma                108.874(4)
_cell_volume                     1388.58(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3536
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      29.684
_cell_measurement_theta_min      3.083
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0511 before and 0.0392 after correction.
The Ratio of minimum to maximum transmission is 0.9223.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.735
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12577
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.735
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.134
_diffrn_reflns_theta_min         2.802
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.735
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4171
_reflns_number_total             7152
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.037
_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     386
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.021
_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)+(0.0607P)²+0.1134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1398
_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. Uiso/Uaniso restraints and constraints
O6A \\sim O6 \\sim C30 \\sim C30A \\sim C31 \\sim C31A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C29, O6, C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C29, O6A, C30A, C31A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(O6A)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=1-FVAR(1)
 Sof(O6)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30A(H30C,H30D)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F)
;
_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 0.78021(13) 0.42084(12) 0.87454(9) 0.0508(3) Uani 1 1 d . . . . .
O2 O 0.74337(12) 0.59764(11) 0.96303(8) 0.0455(3) Uani 1 1 d . . . . .
O3 O 0.36397(13) 0.51327(12) 0.66909(9) 0.0502(3) Uani 1 1 d . . . . .
O4 O 0.30521(13) 0.59381(13) 0.81914(9) 0.0507(3) Uani 1 1 d . . . . .
O5 O 0.50398(14) 0.34957(12) 0.94314(9) 0.0526(3) Uani 1 1 d . . . . .
O6 O 0.3701(10) 0.1410(9) 0.8853(8) 0.0587(16) Uani 0.597(13) 1 d . U P A 1
N1 N 0.47895(13) 0.27274(12) 0.61606(9) 0.0347(3) Uani 1 1 d . . . . .
N2 N 0.48935(14) 0.53113(12) 0.82940(10) 0.0372(3) Uani 1 1 d . . . . .
H2 H 0.498680 0.556643 0.896025 0.045 Uiso 1 1 calc R U . . .
C1 C 0.50765(16) 0.33052(14) 0.72309(11) 0.0340(3) Uani 1 1 d . . . . .
C2 C 0.44386(16) 0.23057(15) 0.76059(12) 0.0376(3) Uani 1 1 d . . . . .
C3 C 0.37766(17) 0.11105(15) 0.67503(13) 0.0418(4) Uani 1 1 d . . . . .
H3 H 0.327956 0.028987 0.678590 0.050 Uiso 1 1 calc R U . . .
C4 C 0.39916(16) 0.13669(15) 0.58600(12) 0.0376(3) Uani 1 1 d . . . . .
C5 C 0.35858(16) 0.05454(15) 0.47736(13) 0.0407(4) Uani 1 1 d . . . . .
C6 C 0.28195(19) -0.08177(17) 0.44367(15) 0.0518(4) Uani 1 1 d . . . . .
H6 H 0.254393 -0.121573 0.491975 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2473(2) -0.15707(19) 0.33892(16) 0.0607(5) Uani 1 1 d . . . . .
H7 H 0.196993 -0.247583 0.317274 0.073 Uiso 1 1 calc R U . . .
C8 C 0.2863(2) -0.0997(2) 0.26569(15) 0.0625(6) Uani 1 1 d . . . . .
H8 H 0.261818 -0.151424 0.195226 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3614(2) 0.03375(19) 0.29725(14) 0.0551(5) Uani 1 1 d . . . . .
H9 H 0.387459 0.072057 0.247818 0.066 Uiso 1 1 calc R U . . .
C10 C 0.39929(17) 0.11310(16) 0.40348(12) 0.0429(4) Uani 1 1 d . . . . .
C11 C 0.47680(18) 0.25298(17) 0.43946(13) 0.0441(4) Uani 1 1 d . . . . .
H11 H 0.502558 0.292339 0.390538 0.053 Uiso 1 1 calc R U . . .
C12 C 0.51331(17) 0.32865(16) 0.53986(12) 0.0401(4) Uani 1 1 d . . . . .
H12 H 0.561907 0.419154 0.559504 0.048 Uiso 1 1 calc R U . . .
C13 C 0.58925(16) 0.47556(14) 0.78876(11) 0.0331(3) Uani 1 1 d . . . . .
C14 C 0.71348(16) 0.49007(15) 0.88139(12) 0.0370(3) Uani 1 1 d . . . . .
C15 C 0.8601(2) 0.6255(2) 1.05348(15) 0.0667(6) Uani 1 1 d . . . . .
H15A H 0.943157 0.618836 1.030975 0.100 Uiso 1 1 calc R U . . .
H15B H 0.828723 0.563363 1.088348 0.100 Uiso 1 1 calc R U . . .
H15C H 0.886105 0.712817 1.101312 0.100 Uiso 1 1 calc R U . . .
C16 C 0.67365(16) 0.56048(15) 0.73769(12) 0.0366(3) Uani 1 1 d . . . . .
C17 C 0.75210(17) 0.64114(15) 0.71118(12) 0.0394(4) Uani 1 1 d . . . . .
C18 C 0.84040(16) 0.73629(15) 0.67358(12) 0.0380(3) Uani 1 1 d . . . . .
C19 C 0.92509(18) 0.86369(17) 0.74232(14) 0.0486(4) Uani 1 1 d . . . . .
H19 H 0.926515 0.887210 0.812971 0.058 Uiso 1 1 calc R U . . .
C20 C 1.0070(2) 0.95499(18) 0.70507(17) 0.0591(5) Uani 1 1 d . . . . .
H20 H 1.064095 1.040005 0.751086 0.071 Uiso 1 1 calc R U . . .
C21 C 1.0050(2) 0.9218(2) 0.60156(18) 0.0623(5) Uani 1 1 d . . . . .
H21 H 1.060535 0.984205 0.577350 0.075 Uiso 1 1 calc R U . . .
C22 C 0.9215(2) 0.7969(2) 0.53306(16) 0.0609(5) Uani 1 1 d . . . . .
H22 H 0.920005 0.774784 0.462411 0.073 Uiso 1 1 calc R U . . .
C23 C 0.83966(19) 0.70380(18) 0.56850(14) 0.0504(4) Uani 1 1 d . . . . .
H23 H 0.783721 0.618904 0.521816 0.061 Uiso 1 1 calc R U . . .
C24 C 0.38301(16) 0.54259(15) 0.76323(12) 0.0375(3) Uani 1 1 d . . . . .
C25 C 0.18564(19) 0.62459(19) 0.76918(15) 0.0526(5) Uani 1 1 d . . . . .
C26 C 0.0676(2) 0.5018(3) 0.6896(2) 0.0896(8) Uani 1 1 d . . . . .
H26A H 0.101762 0.471538 0.630370 0.134 Uiso 1 1 calc R U . . .
H26B H -0.016321 0.520049 0.666382 0.134 Uiso 1 1 calc R U . . .
H26C H 0.041616 0.435134 0.721075 0.134 Uiso 1 1 calc R U . . .
C27 C 0.2445(3) 0.7296(2) 0.7237(2) 0.0780(7) Uani 1 1 d . . . . .
H27A H 0.329337 0.799741 0.774760 0.117 Uiso 1 1 calc R U . . .
H27B H 0.171611 0.762995 0.705536 0.117 Uiso 1 1 calc R U . . .
H27C H 0.270324 0.693229 0.661648 0.117 Uiso 1 1 calc R U . . .
C28 C 0.1320(3) 0.6750(3) 0.86221(19) 0.0820(7) Uani 1 1 d . . . . .
H28A H 0.092577 0.605379 0.888558 0.123 Uiso 1 1 calc R U . . .
H28B H 0.057694 0.705240 0.840141 0.123 Uiso 1 1 calc R U . . .
H28C H 0.211783 0.746368 0.916827 0.123 Uiso 1 1 calc R U . . .
C29 C 0.44830(18) 0.24698(17) 0.87032(13) 0.0434(4) Uani 1 1 d . . . . .
C30 C 0.3981(10) 0.1194(9) 0.9842(6) 0.0709(18) Uani 0.597(13) 1 d . U P A 1
H30A H 0.469429 0.197930 1.039976 0.085 Uiso 0.597(13) 1 calc R U P A 1
H30B H 0.430168 0.047313 0.978743 0.085 Uiso 0.597(13) 1 calc R U P A 1
C31 C 0.2478(7) 0.0856(9) 1.0005(4) 0.0864(18) Uani 0.597(13) 1 d . U P A 1
H31A H 0.181658 0.004407 0.946694 0.130 Uiso 0.597(13) 1 calc R U P A 1
H31B H 0.214693 0.154439 0.996729 0.130 Uiso 0.597(13) 1 calc R U P A 1
H31C H 0.251679 0.076623 1.068453 0.130 Uiso 0.597(13) 1 calc R U P A 1
O6A O 0.4005(16) 0.1193(14) 0.8779(12) 0.059(2) Uani 0.403(13) 1 d . U P A 2
C30A C 0.3676(12) 0.1519(10) 0.9952(8) 0.0515(17) Uani 0.403(13) 1 d . U P A 2
H30C H 0.457045 0.190709 1.052236 0.062 Uiso 0.403(13) 1 calc R U P A 2
H30D H 0.315357 0.209966 1.003350 0.062 Uiso 0.403(13) 1 calc R U P A 2
C31A C 0.2771(15) 0.0201(11) 0.9907(6) 0.103(4) Uani 0.403(13) 1 d . U P A 2
H31D H 0.309560 -0.043232 0.952094 0.155 Uiso 0.403(13) 1 calc R U P A 2
H31E H 0.177228 -0.000749 0.955989 0.155 Uiso 0.403(13) 1 calc R U P A 2
H31F H 0.285222 0.018026 1.060917 0.155 Uiso 0.403(13) 1 calc R U P A 2


_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 C14 1.1912(18) . ?
O2 C14 1.3313(18) . ?
O2 C15 1.442(2) . ?
O3 C24 1.2078(18) . ?
O4 C24 1.3463(18) . ?
O4 C25 1.4751(19) . ?
O5 C29 1.205(2) . ?
O6 C29 1.307(11) . ?
O6 C30 1.439(16) . ?
N1 C1 1.3748(18) . ?
N1 C4 1.4071(19) . ?
N1 C12 1.399(2) . ?
N2 H2 0.8600 . ?
N2 C13 1.4667(18) . ?
N2 C24 1.3485(19) . ?
C1 C2 1.392(2) . ?
C1 C13 1.522(2) . ?
C2 C3 1.408(2) . ?
C2 C29 1.457(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(2) . ?
C4 C5 1.439(2) . ?
C5 C6 1.401(2) . ?
C5 C10 1.403(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(2) . ?
C10 C11 1.435(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.330(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.558(2) . ?
C13 C16 1.480(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.190(2) . ?
C17 C18 1.440(2) . ?
C18 C19 1.391(2) . ?
C18 C23 1.387(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.363(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9300 . ?
C25 C26 1.499(3) . ?
C25 C27 1.500(3) . ?
C25 C28 1.516(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O6A 1.422(16) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.512(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O6A C30A 1.666(19) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.468(15) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?

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
C14 O2 C15 116.18(14) . . ?
C24 O4 C25 121.93(13) . . ?
C29 O6 C30 123.1(9) . . ?
C1 N1 C4 109.60(12) . . ?
C1 N1 C12 130.31(13) . . ?
C12 N1 C4 120.07(13) . . ?
C13 N2 H2 119.7 . . ?
C24 N2 H2 119.7 . . ?
C24 N2 C13 120.58(12) . . ?
N1 C1 C2 106.61(12) . . ?
N1 C1 C13 127.40(13) . . ?
C2 C1 C13 125.97(13) . . ?
C1 C2 C3 108.48(14) . . ?
C1 C2 C29 125.52(14) . . ?
C3 C2 C29 125.99(14) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 C2 108.08(14) . . ?
C4 C3 H3 126.0 . . ?
N1 C4 C5 119.77(14) . . ?
C3 C4 N1 107.23(13) . . ?
C3 C4 C5 133.00(15) . . ?
C6 C5 C4 122.05(16) . . ?
C6 C5 C10 119.25(15) . . ?
C10 C5 C4 118.70(15) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.10(19) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.86(19) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.85(17) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.69(19) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 119.25(17) . . ?
C5 C10 C11 118.38(14) . . ?
C9 C10 C11 122.37(17) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.72(16) . . ?
C12 C11 H11 118.6 . . ?
N1 C12 H12 119.9 . . ?
C11 C12 N1 120.29(15) . . ?
C11 C12 H12 119.9 . . ?
N2 C13 C1 110.36(12) . . ?
N2 C13 C14 110.44(12) . . ?
N2 C13 C16 109.25(12) . . ?
C1 C13 C14 108.84(12) . . ?
C16 C13 C1 116.76(12) . . ?
C16 C13 C14 100.76(12) . . ?
O1 C14 O2 125.69(15) . . ?
O1 C14 C13 123.61(14) . . ?
O2 C14 C13 110.31(13) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 170.45(16) . . ?
C16 C17 C18 176.69(17) . . ?
C19 C18 C17 120.04(15) . . ?
C23 C18 C17 120.86(15) . . ?
C23 C18 C19 119.08(15) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.63(17) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.68(18) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.18(18) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.21(19) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.21(17) . . ?
C22 C23 H23 119.9 . . ?
O3 C24 O4 126.23(14) . . ?
O3 C24 N2 124.58(14) . . ?
O4 C24 N2 109.17(13) . . ?
O4 C25 C26 110.19(16) . . ?
O4 C25 C27 109.90(15) . . ?
O4 C25 C28 101.76(15) . . ?
C26 C25 C27 113.2(2) . . ?
C26 C25 C28 110.03(19) . . ?
C27 C25 C28 111.19(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 O6 119.4(4) . . ?
O5 C29 C2 125.77(15) . . ?
O5 C29 O6A 126.0(6) . . ?
O6 C29 C2 114.4(4) . . ?
O6A C29 C2 107.2(6) . . ?
O6 C30 H30A 111.8 . . ?
O6 C30 H30B 111.8 . . ?
O6 C30 C31 99.9(9) . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30A 111.8 . . ?
C31 C30 H30B 111.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 O6A C30A 100.6(9) . . ?
O6A C30A H30C 111.5 . . ?
O6A C30A H30D 111.5 . . ?
H30C C30A H30D 109.3 . . ?
C31A C30A O6A 101.5(10) . . ?
C31A C30A H30C 111.5 . . ?
C31A C30A H30D 111.5 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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
O5 C29 O6A C30A 26.0(12) . . . . ?
N1 C1 C2 C3 0.74(17) . . . . ?
N1 C1 C2 C29 179.38(14) . . . . ?
N1 C1 C13 N2 111.62(16) . . . . ?
N1 C1 C13 C14 -127.04(15) . . . . ?
N1 C1 C13 C16 -13.9(2) . . . . ?
N1 C4 C5 C6 178.59(14) . . . . ?
N1 C4 C5 C10 -0.4(2) . . . . ?
N2 C13 C14 O1 155.74(15) . . . . ?
N2 C13 C14 O2 -31.04(17) . . . . ?
C1 N1 C4 C3 0.55(17) . . . . ?
C1 N1 C4 C5 -178.83(13) . . . . ?
C1 N1 C12 C11 178.76(15) . . . . ?
C1 C2 C3 C4 -0.42(18) . . . . ?
C1 C2 C29 O5 2.3(3) . . . . ?
C1 C2 C29 O6 174.4(5) . . . . ?
C1 C2 C29 O6A -166.9(6) . . . . ?
C1 C13 C14 O1 34.4(2) . . . . ?
C1 C13 C14 O2 -152.34(12) . . . . ?
C2 C1 C13 N2 -66.56(18) . . . . ?
C2 C1 C13 C14 54.78(19) . . . . ?
C2 C1 C13 C16 167.91(14) . . . . ?
C2 C3 C4 N1 -0.07(18) . . . . ?
C2 C3 C4 C5 179.19(16) . . . . ?
C2 C29 O6A C30A -164.8(7) . . . . ?
C3 C2 C29 O5 -179.33(17) . . . . ?
C3 C2 C29 O6 -7.2(5) . . . . ?
C3 C2 C29 O6A 11.5(6) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C10 -179.59(17) . . . . ?
C4 N1 C1 C2 -0.79(16) . . . . ?
C4 N1 C1 C13 -179.26(13) . . . . ?
C4 N1 C12 C11 -3.1(2) . . . . ?
C4 C5 C6 C7 -178.96(16) . . . . ?
C4 C5 C10 C9 179.44(14) . . . . ?
C4 C5 C10 C11 -1.4(2) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C5 C10 C11 C12 1.1(2) . . . . ?
C6 C5 C10 C9 0.4(2) . . . . ?
C6 C5 C10 C11 179.56(14) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C5 -0.5(3) . . . . ?
C8 C9 C10 C11 -179.56(16) . . . . ?
C9 C10 C11 C12 -179.84(16) . . . . ?
C10 C5 C6 C7 0.0(2) . . . . ?
C10 C11 C12 N1 1.2(2) . . . . ?
C12 N1 C1 C2 177.48(15) . . . . ?
C12 N1 C1 C13 -1.0(2) . . . . ?
C12 N1 C4 C3 -177.93(13) . . . . ?
C12 N1 C4 C5 2.7(2) . . . . ?
C13 N2 C24 O3 -2.3(2) . . . . ?
C13 N2 C24 O4 178.94(12) . . . . ?
C13 C1 C2 C3 179.24(14) . . . . ?
C13 C1 C2 C29 -2.1(2) . . . . ?
C15 O2 C14 O1 -5.0(2) . . . . ?
C15 O2 C14 C13 -178.08(14) . . . . ?
C16 C13 C14 O1 -88.87(17) . . . . ?
C16 C13 C14 O2 84.36(14) . . . . ?
C17 C18 C19 C20 -178.63(16) . . . . ?
C17 C18 C23 C22 178.16(16) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C18 C23 C22 -0.2(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C18 0.5(3) . . . . ?
C23 C18 C19 C20 -0.3(3) . . . . ?
C24 O4 C25 C26 61.9(2) . . . . ?
C24 O4 C25 C27 -63.5(2) . . . . ?
C24 O4 C25 C28 178.62(17) . . . . ?
C24 N2 C13 C1 -67.05(17) . . . . ?
C24 N2 C13 C14 172.56(13) . . . . ?
C24 N2 C13 C16 62.62(17) . . . . ?
C25 O4 C24 O3 -2.0(3) . . . . ?
C25 O4 C24 N2 176.76(14) . . . . ?
C29 O6 C30 C31 128.3(6) . . . . ?
C29 C2 C3 C4 -179.05(15) . . . . ?
C29 O6A C30A C31A 163.2(10) . . . . ?
C30 O6 C29 O5 -30.8(12) . . . . ?
C30 O6 C29 C2 156.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_20220530c           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.924 Why?
RESPONSE: Just a fastscan with 180 of sfrms were colleted and this completeness
 is sufficient for characterization of the title compound.
;
# end Validation Reply Form
