# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_KVy0620A_0m
_database_code_depnum_ccdc_archive 'CCDC 2125095'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Science
Poland
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 N O7'
_chemical_formula_sum            'C23 H21 N O7'
_chemical_formula_weight         423.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7140(13)
_cell_length_b                   9.9926(12)
_cell_length_c                   16.775(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.713(7)
_cell_angle_gamma                90
_cell_volume                     1940.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2521
_cell_measurement_theta_min      4.31
_cell_measurement_theta_max      68.75

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    0.903
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7320
_exptl_absorpt_correction_T_max  0.8440
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20848
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.313
_diffrn_reflns_theta_max         68.750
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3496
_reflns_number_gt                2521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.9257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3496
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.79545(16) 0.8429(2) -0.03028(13) 0.0496(5) Uani 1 1 d . . . . .
O1 O 0.40679(11) 0.73599(15) -0.01152(9) 0.0430(4) Uani 1 1 d . . . . .
O2 O 0.22301(12) 0.69230(18) -0.01671(10) 0.0534(5) Uani 1 1 d . . . . .
O3 O 0.42098(15) 0.32825(19) 0.27994(10) 0.0564(5) Uani 1 1 d . . . . .
O4 O 0.65852(14) 0.33896(17) 0.22349(11) 0.0592(5) Uani 1 1 d . . . . .
O5 O 0.63780(12) 0.53689(17) 0.28201(9) 0.0484(4) Uani 1 1 d . . . . .
O6 O 0.20390(14) 0.27387(19) 0.26422(11) 0.0596(5) Uani 1 1 d . . . . .
O7 O 0.08283(13) 0.38296(18) 0.17120(11) 0.0560(5) Uani 1 1 d . . . . .
C1 C 0.9165(2) 0.8403(3) 0.0081(2) 0.0665(8) Uani 1 1 d . . . . .
C2 C 0.9551(2) 0.7029(3) 0.0347(2) 0.0626(8) Uani 1 1 d . . . . .
C3 C 0.88157(19) 0.6484(3) 0.09211(18) 0.0543(7) Uani 1 1 d . . . . .
C4 C 0.75485(17) 0.6737(2) 0.06535(13) 0.0387(5) Uani 1 1 d . . . . .
C5 C 0.71712(17) 0.7696(2) 0.00534(14) 0.0383(5) Uani 1 1 d . . . . .
C6 C 0.59773(17) 0.7873(2) -0.01969(13) 0.0369(5) Uani 1 1 d . . . . .
C7 C 0.5524(2) 0.8849(3) -0.08532(18) 0.0501(6) Uani 1 1 d . . . . .
C8 C 0.6456(3) 0.9451(4) -0.1257(2) 0.0893(11) Uani 1 1 d . . . . .
H8A H 0.6568 0.8888 -0.1710 0.107 Uiso 1 1 calc R U . . .
H8B H 0.6195 1.0319 -0.1471 0.107 Uiso 1 1 calc R U . . .
C9 C 0.7564(2) 0.9621(3) -0.0745(2) 0.0719(9) Uani 1 1 d . . . . .
H9A H 0.8136 0.9883 -0.1077 0.086 Uiso 1 1 calc R U . . .
H9B H 0.7501 1.0341 -0.0366 0.086 Uiso 1 1 calc R U . . .
C10 C 0.67491(17) 0.6033(2) 0.10043(14) 0.0377(5) Uani 1 1 d . . . . .
C11 C 0.55527(16) 0.6212(2) 0.08003(13) 0.0335(5) Uani 1 1 d . . . . .
C12 C 0.52187(16) 0.7126(2) 0.01808(13) 0.0343(5) Uani 1 1 d . . . . .
C13 C 0.31944(16) 0.6681(2) 0.01591(13) 0.0365(5) Uani 1 1 d . . . . .
C14 C 0.35030(16) 0.5755(2) 0.08252(12) 0.0316(5) Uani 1 1 d . . . . .
C15 C 0.46661(16) 0.5535(2) 0.11724(12) 0.0314(5) Uani 1 1 d . . . . .
C16 C 0.48664(17) 0.4678(2) 0.18456(13) 0.0351(5) Uani 1 1 d . . . . .
C17 C 0.39510(18) 0.4064(2) 0.21439(13) 0.0381(5) Uani 1 1 d . . . . .
C18 C 0.28036(17) 0.4263(2) 0.17743(13) 0.0370(5) Uani 1 1 d . . . . .
C19 C 0.26035(17) 0.5115(2) 0.11245(13) 0.0356(5) Uani 1 1 d . . . . .
C20 C 0.60377(18) 0.4383(2) 0.23082(14) 0.0394(5) Uani 1 1 d . . . . .
C21 C 0.7529(2) 0.5265(3) 0.32706(17) 0.0644(8) Uani 1 1 d . . . . .
H21A H 0.7632 0.4395 0.3513 0.097 Uiso 1 1 calc R U . . .
H21B H 0.7633 0.5937 0.3685 0.097 Uiso 1 1 calc R U . . .
H21C H 0.8087 0.5396 0.2913 0.097 Uiso 1 1 calc R U . . .
C22 C 0.18693(19) 0.3537(2) 0.20899(14) 0.0430(6) Uani 1 1 d . . . . .
C23 C -0.0117(2) 0.3055(4) 0.1955(2) 0.0831(10) Uani 1 1 d . . . . .
H23A H 0.0067 0.2119 0.1949 0.125 Uiso 1 1 calc R U . . .
H23B H -0.0812 0.3223 0.1586 0.125 Uiso 1 1 calc R U . . .
H23C H -0.0227 0.3313 0.2489 0.125 Uiso 1 1 calc R U . . .
H10 H 0.707(2) 0.539(3) 0.1413(15) 0.054(7) Uiso 1 1 d . . . . .
H19 H 0.1821(18) 0.532(2) 0.0856(12) 0.036(6) Uiso 1 1 d . . . . .
H1A H 0.957(3) 0.877(3) -0.0349(18) 0.083(10) Uiso 1 1 d . . . . .
H2A H 1.036(2) 0.709(3) 0.0601(16) 0.064(8) Uiso 1 1 d . . . . .
H3A H 0.901(3) 0.684(3) 0.148(2) 0.087(10) Uiso 1 1 d . . . . .
H3B H 0.891(3) 0.550(4) 0.102(2) 0.091(11) Uiso 1 1 d . . . . .
H7A H 0.511(3) 0.956(3) -0.0652(19) 0.086(10) Uiso 1 1 d . . . . .
H2B H 0.951(2) 0.641(3) -0.0168(18) 0.070(9) Uiso 1 1 d . . . . .
H7B H 0.496(3) 0.846(3) -0.1249(19) 0.080(10) Uiso 1 1 d . . . . .
H1B H 0.930(3) 0.906(4) 0.060(2) 0.110(12) Uiso 1 1 d . . . . .
H3 H 0.349(3) 0.292(3) 0.2888(17) 0.074(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.379(3) . ?
N1 C9 1.441(3) . ?
N1 C1 1.466(3) . ?
O1 C13 1.364(2) . ?
O1 C12 1.384(2) . ?
O2 C13 1.203(2) . ?
O3 C17 1.345(3) . ?
O3 H3 0.95(3) . ?
O4 C20 1.198(3) . ?
O5 C20 1.328(3) . ?
O5 C21 1.446(3) . ?
O6 C22 1.216(3) . ?
O7 C22 1.319(3) . ?
O7 C23 1.458(3) . ?
C1 C2 1.492(4) . ?
C1 H1A 0.99(3) . ?
C1 H1B 1.08(4) . ?
C2 C3 1.489(4) . ?
C2 H2A 0.98(3) . ?
C2 H2B 1.06(3) . ?
C3 C4 1.506(3) . ?
C3 H3A 0.99(3) . ?
C3 H3B 1.00(3) . ?
C4 C10 1.373(3) . ?
C4 C5 1.411(3) . ?
C5 C6 1.409(3) . ?
C6 C12 1.385(3) . ?
C6 C7 1.506(3) . ?
C7 C8 1.496(4) . ?
C7 H7A 0.95(3) . ?
C7 H7B 0.95(3) . ?
C8 C9 1.454(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.403(3) . ?
C10 H10 0.97(3) . ?
C11 C12 1.395(3) . ?
C11 C15 1.457(3) . ?
C13 C14 1.454(3) . ?
C14 C19 1.390(3) . ?
C14 C15 1.415(3) . ?
C15 C16 1.408(3) . ?
C16 C17 1.393(3) . ?
C16 C20 1.500(3) . ?
C17 C18 1.406(3) . ?
C18 C19 1.375(3) . ?
C18 C22 1.476(3) . ?
C19 H19 0.98(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C5 N1 C9 118.8(2) . . ?
C5 N1 C1 117.6(2) . . ?
C9 N1 C1 116.8(2) . . ?
C13 O1 C12 122.32(17) . . ?
C17 O3 H3 104.4(17) . . ?
C20 O5 C21 116.72(19) . . ?
C22 O7 C23 115.7(2) . . ?
N1 C1 C2 112.1(2) . . ?
N1 C1 H1A 102.2(18) . . ?
C2 C1 H1A 113.6(18) . . ?
N1 C1 H1B 110.9(19) . . ?
C2 C1 H1B 108.8(19) . . ?
H1A C1 H1B 109(3) . . ?
C1 C2 C3 110.6(3) . . ?
C1 C2 H2A 107.3(16) . . ?
C3 C2 H2A 111.0(16) . . ?
C1 C2 H2B 108.8(15) . . ?
C3 C2 H2B 110.8(15) . . ?
H2A C2 H2B 108(2) . . ?
C2 C3 C4 112.7(2) . . ?
C2 C3 H3A 113.8(18) . . ?
C4 C3 H3A 107.4(18) . . ?
C2 C3 H3B 113.8(19) . . ?
C4 C3 H3B 107.4(18) . . ?
H3A C3 H3B 101(3) . . ?
C10 C4 C5 119.56(19) . . ?
C10 C4 C3 119.5(2) . . ?
C5 C4 C3 121.0(2) . . ?
N1 C5 C4 120.84(19) . . ?
N1 C5 C6 120.0(2) . . ?
C4 C5 C6 119.16(19) . . ?
C12 C6 C5 118.2(2) . . ?
C12 C6 C7 120.25(19) . . ?
C5 C6 C7 121.5(2) . . ?
C8 C7 C6 113.0(2) . . ?
C8 C7 H7A 108.1(19) . . ?
C6 C7 H7A 111(2) . . ?
C8 C7 H7B 109.0(19) . . ?
C6 C7 H7B 112.0(19) . . ?
H7A C7 H7B 103(3) . . ?
C9 C8 C7 115.2(3) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N1 C9 C8 113.1(2) . . ?
N1 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C4 C10 C11 123.4(2) . . ?
C4 C10 H10 115.0(14) . . ?
C11 C10 H10 121.5(14) . . ?
C12 C11 C10 114.99(19) . . ?
C12 C11 C15 119.07(17) . . ?
C10 C11 C15 125.9(2) . . ?
C6 C12 O1 113.74(18) . . ?
C6 C12 C11 124.53(18) . . ?
O1 C12 C11 121.73(18) . . ?
O2 C13 O1 116.56(19) . . ?
O2 C13 C14 125.79(19) . . ?
O1 C13 C14 117.63(17) . . ?
C19 C14 C15 121.01(19) . . ?
C19 C14 C13 117.17(18) . . ?
C15 C14 C13 121.80(17) . . ?
C16 C15 C14 117.22(18) . . ?
C16 C15 C11 125.66(18) . . ?
C14 C15 C11 117.12(18) . . ?
C17 C16 C15 120.82(18) . . ?
C17 C16 C20 114.90(19) . . ?
C15 C16 C20 124.26(18) . . ?
O3 C17 C16 117.33(19) . . ?
O3 C17 C18 121.62(19) . . ?
C16 C17 C18 121.0(2) . . ?
C19 C18 C17 118.28(19) . . ?
C19 C18 C22 122.8(2) . . ?
C17 C18 C22 118.9(2) . . ?
C18 C19 C14 121.59(19) . . ?
C18 C19 H19 122.0(12) . . ?
C14 C19 H19 116.4(12) . . ?
O4 C20 O5 124.6(2) . . ?
O4 C20 C16 124.9(2) . . ?
O5 C20 C16 110.47(18) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 O7 123.0(2) . . ?
O6 C22 C18 123.4(2) . . ?
O7 C22 C18 113.6(2) . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C5 N1 C1 C2 42.9(4) . . . . ?
C9 N1 C1 C2 -166.2(3) . . . . ?
N1 C1 C2 C3 -58.2(4) . . . . ?
C1 C2 C3 C4 44.2(4) . . . . ?
C2 C3 C4 C10 164.4(3) . . . . ?
C2 C3 C4 C5 -16.2(4) . . . . ?
C9 N1 C5 C4 -163.7(2) . . . . ?
C1 N1 C5 C4 -13.4(3) . . . . ?
C9 N1 C5 C6 18.1(3) . . . . ?
C1 N1 C5 C6 168.3(2) . . . . ?
C10 C4 C5 N1 179.2(2) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C10 C4 C5 C6 -2.5(3) . . . . ?
C3 C4 C5 C6 178.1(2) . . . . ?
N1 C5 C6 C12 -179.4(2) . . . . ?
C4 C5 C6 C12 2.3(3) . . . . ?
N1 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C6 C7 -178.0(2) . . . . ?
C12 C6 C7 C8 -173.4(3) . . . . ?
C5 C6 C7 C8 6.9(4) . . . . ?
C6 C7 C8 C9 -31.8(4) . . . . ?
C5 N1 C9 C8 -43.1(4) . . . . ?
C1 N1 C9 C8 166.4(3) . . . . ?
C7 C8 C9 N1 49.8(4) . . . . ?
C5 C4 C10 C11 -0.1(3) . . . . ?
C3 C4 C10 C11 179.3(2) . . . . ?
C4 C10 C11 C12 2.8(3) . . . . ?
C4 C10 C11 C15 -177.4(2) . . . . ?
C5 C6 C12 O1 -179.19(18) . . . . ?
C7 C6 C12 O1 1.1(3) . . . . ?
C5 C6 C12 C11 0.5(3) . . . . ?
C7 C6 C12 C11 -179.1(2) . . . . ?
C13 O1 C12 C6 177.40(19) . . . . ?
C13 O1 C12 C11 -2.3(3) . . . . ?
C10 C11 C12 C6 -3.0(3) . . . . ?
C15 C11 C12 C6 177.2(2) . . . . ?
C10 C11 C12 O1 176.71(19) . . . . ?
C15 C11 C12 O1 -3.1(3) . . . . ?
C12 O1 C13 O2 -176.7(2) . . . . ?
C12 O1 C13 C14 4.5(3) . . . . ?
O2 C13 C14 C19 -1.6(3) . . . . ?
O1 C13 C14 C19 177.10(19) . . . . ?
O2 C13 C14 C15 -179.9(2) . . . . ?
O1 C13 C14 C15 -1.2(3) . . . . ?
C19 C14 C15 C16 -2.0(3) . . . . ?
C13 C14 C15 C16 176.32(19) . . . . ?
C19 C14 C15 C11 177.85(19) . . . . ?
C13 C14 C15 C11 -3.9(3) . . . . ?
C12 C11 C15 C16 -174.23(19) . . . . ?
C10 C11 C15 C16 6.0(3) . . . . ?
C12 C11 C15 C14 6.0(3) . . . . ?
C10 C11 C15 C14 -173.8(2) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C11 C15 C16 C17 -178.9(2) . . . . ?
C14 C15 C16 C20 -177.24(19) . . . . ?
C11 C15 C16 C20 3.0(3) . . . . ?
C15 C16 C17 O3 -178.59(19) . . . . ?
C20 C16 C17 O3 -0.3(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C20 C16 C17 C18 179.4(2) . . . . ?
O3 C17 C18 C19 177.6(2) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
O3 C17 C18 C22 -3.3(3) . . . . ?
C16 C17 C18 C22 177.1(2) . . . . ?
C17 C18 C19 C14 1.0(3) . . . . ?
C22 C18 C19 C14 -178.1(2) . . . . ?
C15 C14 C19 C18 1.0(3) . . . . ?
C13 C14 C19 C18 -177.3(2) . . . . ?
C21 O5 C20 O4 4.9(3) . . . . ?
C21 O5 C20 C16 -175.93(19) . . . . ?
C17 C16 C20 O4 81.0(3) . . . . ?
C15 C16 C20 O4 -100.7(3) . . . . ?
C17 C16 C20 O5 -98.1(2) . . . . ?
C15 C16 C20 O5 80.2(3) . . . . ?
C23 O7 C22 O6 -4.6(4) . . . . ?
C23 O7 C22 C18 174.9(2) . . . . ?
C19 C18 C22 O6 176.8(2) . . . . ?
C17 C18 C22 O6 -2.3(4) . . . . ?
C19 C18 C22 O7 -2.7(3) . . . . ?
C17 C18 C22 O7 178.2(2) . . . . ?

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
O3 H3 O6 0.95(3) 1.69(3) 2.574(2) 152(3) .
C2 H2B O7 1.06(3) 2.57(3) 3.521(4) 149(2) 3_665
C23 H23A O5 0.96 2.50 3.115(3) 121.4 2_545

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.044

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_KVy0615_10_0ma
_database_code_depnum_ccdc_archive 'CCDC 2125096'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Science
Poland
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 N O7'
_chemical_formula_sum            'C23 H21 N O7'
_chemical_formula_weight         423.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3428(5)
_cell_length_b                   20.3876(9)
_cell_length_c                   8.5895(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.145(3)
_cell_angle_gamma                90
_cell_volume                     1983.35(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1257
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      66.19

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.654
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.884
_shelx_estimated_absorpt_T_min   0.596
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 Crystal selected for X-ray experiment was small needle
 with dimensions 0.093 mm x 0.118 mm x 0.654 mm
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45603
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.903
_diffrn_reflns_theta_max         66.188
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.891
_reflns_number_total             3201
_reflns_number_gt                1257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0977P)²+1.3622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3201
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2244
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2370
_refine_ls_wR_factor_gt          0.1727
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
N1 N 1.0470(4) 0.3526(2) 0.3296(5) 0.0535(13) Uani 1 1 d . . . . .
O1 O 0.8548(3) 0.15605(17) 0.1646(4) 0.0513(10) Uani 1 1 d . . . . .
O2 O 0.7813(3) 0.06119(18) 0.0827(4) 0.0723(13) Uani 1 1 d . . . . .
O3 O 0.6111(3) 0.25900(14) -0.1047(4) 0.0442(9) Uani 1 1 d . . . . .
O4 O 0.5256(3) 0.37712(17) -0.1901(5) 0.0805(14) Uani 1 1 d . . . . .
O5 O 0.3723(3) 0.37069(16) -0.3630(4) 0.0668(12) Uani 1 1 d . . . . .
O6 O 0.3440(4) 0.15007(18) -0.3701(5) 0.0871(15) Uani 1 1 d . . . . .
O7 O 0.4453(3) 0.06125(17) -0.3053(4) 0.0679(12) Uani 1 1 d . . . . .
C1 C 1.0523(5) 0.4238(3) 0.3430(7) 0.0765(19) Uani 1 1 d . . . . .
H1A H 1.1340 0.4373 0.3590 0.092 Uiso 1 1 calc R U . . .
H1B H 1.0107 0.4374 0.4333 0.092 Uiso 1 1 calc R U . . .
C2 C 0.9991(6) 0.4567(3) 0.2021(8) 0.097(2) Uani 1 1 d . . . . .
H2A H 1.0468 0.4478 0.1141 0.116 Uiso 1 1 calc R U . . .
H2B H 0.9987 0.5038 0.2188 0.116 Uiso 1 1 calc R U . . .
C3 C 0.8758(5) 0.4335(3) 0.1653(7) 0.0699(18) Uani 1 1 d . . . . .
H3A H 0.8477 0.4507 0.0647 0.084 Uiso 1 1 calc R U . . .
H3B H 0.8247 0.4501 0.2432 0.084 Uiso 1 1 calc R U . . .
C4 C 0.8695(4) 0.3599(2) 0.1623(6) 0.0457(14) Uani 1 1 d . . . . .
C5 C 0.9545(4) 0.3217(3) 0.2509(6) 0.0421(13) Uani 1 1 d . . . . .
C6 C 0.9487(4) 0.2528(3) 0.2506(6) 0.0413(13) Uani 1 1 d . . . . .
C7 C 1.0401(4) 0.2123(2) 0.3416(6) 0.0513(15) Uani 1 1 d . . . . .
H7A H 1.0524 0.1715 0.2870 0.062 Uiso 1 1 calc R U . . .
H7B H 1.0118 0.2019 0.4432 0.062 Uiso 1 1 calc R U . . .
C8 C 1.1558(4) 0.2492(3) 0.3616(7) 0.0655(17) Uani 1 1 d . . . . .
H8A H 1.2099 0.2253 0.4322 0.079 Uiso 1 1 calc R U . . .
H8B H 1.1913 0.2528 0.2618 0.079 Uiso 1 1 calc R U . . .
C9 C 1.1351(5) 0.3165(3) 0.4257(7) 0.0669(18) Uani 1 1 d . . . . .
H9A H 1.1087 0.3126 0.5308 0.080 Uiso 1 1 calc R U . . .
H9B H 1.2088 0.3407 0.4308 0.080 Uiso 1 1 calc R U . . .
C10 C 0.7817(4) 0.3281(2) 0.0759(6) 0.0458(14) Uani 1 1 d . . . . .
H10 H 0.7263 0.3528 0.0174 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7731(4) 0.2596(2) 0.0732(6) 0.0390(13) Uani 1 1 d . . . . .
C12 C 0.8576(4) 0.2240(2) 0.1620(6) 0.0423(14) Uani 1 1 d . . . . .
C13 C 0.6902(4) 0.2230(3) -0.0173(5) 0.0373(13) Uani 1 1 d . . . . .
C14 C 0.6871(4) 0.1562(2) -0.0208(6) 0.0420(14) Uani 1 1 d . . . . .
C15 C 0.7727(4) 0.1203(3) 0.0748(6) 0.0493(15) Uani 1 1 d . . . . .
C16 C 0.5999(4) 0.1252(2) -0.1182(6) 0.0462(14) Uani 1 1 d . . . . .
H16 H 0.5971 0.0796 -0.1213 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5200(4) 0.1599(2) -0.2072(6) 0.0410(13) Uani 1 1 d . . . . .
C18 C 0.5235(4) 0.2310(2) -0.2021(6) 0.0386(14) Uani 1 1 d . . . . .
C19 C 0.4527(4) 0.2732(2) -0.2810(6) 0.0436(14) Uani 1 1 d . . . . .
H19 H 0.3946 0.2558 -0.3496 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4593(5) 0.3437(3) -0.2682(6) 0.0500(15) Uani 1 1 d . . . . .
C21 C 0.3689(5) 0.4415(3) -0.3673(7) 0.089(2) Uani 1 1 d . . . . .
H21A H 0.4479 0.4583 -0.3695 0.134 Uiso 1 1 calc R U . . .
H21B H 0.3329 0.4576 -0.2762 0.134 Uiso 1 1 calc R U . . .
H21C H 0.3237 0.4556 -0.4589 0.134 Uiso 1 1 calc R U . . .
C22 C 0.4273(5) 0.1257(3) -0.3028(7) 0.0514(15) Uani 1 1 d . . . . .
C23 C 0.3583(5) 0.0224(2) -0.3937(7) 0.0743(19) Uani 1 1 d . . . . .
H23A H 0.2900 0.0166 -0.3339 0.112 Uiso 1 1 calc R U . . .
H23B H 0.3913 -0.0197 -0.4163 0.112 Uiso 1 1 calc R U . . .
H23C H 0.3359 0.0445 -0.4895 0.112 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
N1 C5 1.369(6) . ?
N1 C1 1.457(6) . ?
N1 C9 1.460(6) . ?
O1 C15 1.384(5) . ?
O1 C12 1.385(5) . ?
O2 C15 1.210(5) . ?
O3 C13 1.354(5) . ?
O3 C18 1.387(5) . ?
O4 C20 1.194(5) . ?
O5 C20 1.360(5) . ?
O5 C21 1.444(6) . ?
O6 C22 1.190(5) . ?
O7 C22 1.330(5) . ?
O7 C23 1.447(5) . ?
C1 C2 1.483(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.494(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.504(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C10 1.372(6) . ?
C4 C5 1.426(6) . ?
C5 C6 1.406(6) . ?
C6 C12 1.381(6) . ?
C6 C7 1.509(6) . ?
C7 C8 1.514(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.502(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.400(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(6) . ?
C11 C13 1.402(6) . ?
C13 C14 1.363(6) . ?
C14 C16 1.409(6) . ?
C14 C15 1.437(6) . ?
C16 C17 1.353(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.450(6) . ?
C17 C22 1.474(7) . ?
C18 C19 1.336(6) . ?
C19 C20 1.443(6) . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C5 N1 C1 121.6(5) . . ?
C5 N1 C9 122.0(5) . . ?
C1 N1 C9 115.7(5) . . ?
C15 O1 C12 122.2(4) . . ?
C13 O3 C18 122.8(4) . . ?
C20 O5 C21 115.9(4) . . ?
C22 O7 C23 116.7(4) . . ?
N1 C1 C2 111.9(5) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 C3 111.3(5) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 111.2(5) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C10 C4 C5 118.8(5) . . ?
C10 C4 C3 120.8(5) . . ?
C5 C4 C3 120.4(5) . . ?
N1 C5 C6 119.6(5) . . ?
N1 C5 C4 119.3(5) . . ?
C6 C5 C4 120.9(5) . . ?
C12 C6 C5 117.4(5) . . ?
C12 C6 C7 121.6(5) . . ?
C5 C6 C7 121.0(5) . . ?
C6 C7 C8 110.7(4) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 110.0(5) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N1 C9 C8 111.7(4) . . ?
N1 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C4 C10 C11 121.8(5) . . ?
C4 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 C13 116.4(5) . . ?
C10 C11 C13 125.8(5) . . ?
C6 C12 O1 115.7(5) . . ?
C6 C12 C11 123.3(5) . . ?
O1 C12 C11 120.9(5) . . ?
O3 C13 C14 121.0(4) . . ?
O3 C13 C11 114.9(5) . . ?
C14 C13 C11 124.1(5) . . ?
C13 C14 C16 118.5(4) . . ?
C13 C14 C15 118.7(5) . . ?
C16 C14 C15 122.8(5) . . ?
O2 C15 O1 116.3(5) . . ?
O2 C15 C14 126.1(5) . . ?
O1 C15 C14 117.6(5) . . ?
C17 C16 C14 121.8(4) . . ?
C17 C16 H16 119.1 . . ?
C14 C16 H16 119.1 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 C22 120.1(5) . . ?
C18 C17 C22 120.5(5) . . ?
C19 C18 O3 115.6(4) . . ?
C19 C18 C17 127.8(5) . . ?
O3 C18 C17 116.6(4) . . ?
C18 C19 C20 125.2(5) . . ?
C18 C19 H19 117.4 . . ?
C20 C19 H19 117.4 . . ?
O4 C20 O5 121.3(5) . . ?
O4 C20 C19 129.8(5) . . ?
O5 C20 C19 109.0(5) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 O7 121.5(5) . . ?
O6 C22 C17 126.7(5) . . ?
O7 C22 C17 111.8(5) . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C5 N1 C1 C2 -33.8(7) . . . . ?
C9 N1 C1 C2 155.8(5) . . . . ?
N1 C1 C2 C3 54.5(7) . . . . ?
C1 C2 C3 C4 -50.5(7) . . . . ?
C2 C3 C4 C10 -154.4(5) . . . . ?
C2 C3 C4 C5 26.2(7) . . . . ?
C1 N1 C5 C6 -175.3(5) . . . . ?
C9 N1 C5 C6 -5.6(7) . . . . ?
C1 N1 C5 C4 8.6(7) . . . . ?
C9 N1 C5 C4 178.3(5) . . . . ?
C10 C4 C5 N1 175.8(4) . . . . ?
C3 C4 C5 N1 -4.8(7) . . . . ?
C10 C4 C5 C6 -0.2(7) . . . . ?
C3 C4 C5 C6 179.1(5) . . . . ?
N1 C5 C6 C12 -176.2(4) . . . . ?
C4 C5 C6 C12 -0.2(7) . . . . ?
N1 C5 C6 C7 2.6(7) . . . . ?
C4 C5 C6 C7 178.7(4) . . . . ?
C12 C6 C7 C8 152.5(5) . . . . ?
C5 C6 C7 C8 -26.3(6) . . . . ?
C6 C7 C8 C9 51.4(6) . . . . ?
C5 N1 C9 C8 32.4(7) . . . . ?
C1 N1 C9 C8 -157.3(5) . . . . ?
C7 C8 C9 N1 -54.8(6) . . . . ?
C5 C4 C10 C11 0.4(7) . . . . ?
C3 C4 C10 C11 -179.0(5) . . . . ?
C4 C10 C11 C12 -0.1(7) . . . . ?
C4 C10 C11 C13 -176.7(5) . . . . ?
C5 C6 C12 O1 179.9(4) . . . . ?
C7 C6 C12 O1 1.1(7) . . . . ?
C5 C6 C12 C11 0.5(7) . . . . ?
C7 C6 C12 C11 -178.3(4) . . . . ?
C15 O1 C12 C6 -176.4(4) . . . . ?
C15 O1 C12 C11 3.1(7) . . . . ?
C10 C11 C12 C6 -0.4(7) . . . . ?
C13 C11 C12 C6 176.5(4) . . . . ?
C10 C11 C12 O1 -179.8(4) . . . . ?
C13 C11 C12 O1 -2.9(7) . . . . ?
C18 O3 C13 C14 -0.2(7) . . . . ?
C18 O3 C13 C11 179.4(4) . . . . ?
C12 C11 C13 O3 -178.6(4) . . . . ?
C10 C11 C13 O3 -1.9(7) . . . . ?
C12 C11 C13 C14 1.0(7) . . . . ?
C10 C11 C13 C14 177.7(5) . . . . ?
O3 C13 C14 C16 0.3(7) . . . . ?
C11 C13 C14 C16 -179.3(4) . . . . ?
O3 C13 C14 C15 -179.7(4) . . . . ?
C11 C13 C14 C15 0.7(8) . . . . ?
C12 O1 C15 O2 177.6(4) . . . . ?
C12 O1 C15 C14 -1.2(7) . . . . ?
C13 C14 C15 O2 -179.3(5) . . . . ?
C16 C14 C15 O2 0.7(8) . . . . ?
C13 C14 C15 O1 -0.6(7) . . . . ?
C16 C14 C15 O1 179.4(4) . . . . ?
C13 C14 C16 C17 0.0(7) . . . . ?
C15 C14 C16 C17 180.0(5) . . . . ?
C14 C16 C17 C18 -0.3(7) . . . . ?
C14 C16 C17 C22 -177.6(5) . . . . ?
C13 O3 C18 C19 -179.8(4) . . . . ?
C13 O3 C18 C17 -0.1(6) . . . . ?
C16 C17 C18 C19 180.0(5) . . . . ?
C22 C17 C18 C19 -2.7(8) . . . . ?
C16 C17 C18 O3 0.4(7) . . . . ?
C22 C17 C18 O3 177.7(4) . . . . ?
O3 C18 C19 C20 -1.8(7) . . . . ?
C17 C18 C19 C20 178.6(5) . . . . ?
C21 O5 C20 O4 2.4(8) . . . . ?
C21 O5 C20 C19 -178.2(4) . . . . ?
C18 C19 C20 O4 0.5(9) . . . . ?
C18 C19 C20 O5 -178.9(5) . . . . ?
C23 O7 C22 O6 -0.1(8) . . . . ?
C23 O7 C22 C17 178.9(4) . . . . ?
C16 C17 C22 O6 169.9(6) . . . . ?
C18 C17 C22 O6 -7.4(9) . . . . ?
C16 C17 C22 O7 -9.1(7) . . . . ?
C18 C17 C22 O7 173.6(4) . . . . ?

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
C23 H23B O4 0.96 2.46 3.305(6) 146.6 2_644
C19 H19 O6 0.93 2.24 2.882(6) 126.1 .
C9 H9B O5 0.97 2.57 3.350(6) 137.8 1_656

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.060

_shelxl_version_number           2014-3



