# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_201910264
_database_code_depnum_ccdc_archive 'CCDC 2000037'
loop_
_audit_author_name
_audit_author_address
'Jiayan Zhang'
;Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 N2 O5'
_chemical_formula_weight         404.41

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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   7.4773(5)
_cell_length_b                   11.7162(6)
_cell_length_c                   12.7470(8)
_cell_angle_alpha                63.437(6)
_cell_angle_beta                 89.061(5)
_cell_angle_gamma                81.803(5)
_cell_volume                     987.21(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15260
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.883
_diffrn_reflns_theta_max         71.589
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.913
_reflns_number_total             6804
_reflns_number_gt                5705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.792
_reflns_Friedel_fraction_full    0.826

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0645P)²+0.0456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6804
_refine_ls_number_parameters     555
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
C1 C 0.7404(6) 0.5198(4) 0.1735(4) 0.0475(10) Uani 1 1 d . . . . .
H1 H 0.6547 0.4799 0.1556 0.057 Uiso 1 1 calc R U . . .
C2 C 0.9150(6) 0.4614(4) 0.1991(4) 0.0529(11) Uani 1 1 d . . . . .
H2 H 0.9478 0.3818 0.1991 0.063 Uiso 1 1 calc R U . . .
C3 C 1.0468(6) 0.5201(4) 0.2258(4) 0.0546(11) Uani 1 1 d . . . . .
H3 H 1.1662 0.4792 0.2422 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0024(6) 0.6361(4) 0.2279(4) 0.0472(10) Uani 1 1 d . . . . .
H4 H 1.0910 0.6736 0.2460 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8217(5) 0.6991(3) 0.2025(3) 0.0381(8) Uani 1 1 d . . . . .
C6 C 0.6866(5) 0.6413(3) 0.1736(3) 0.0392(8) Uani 1 1 d . . . . .
C7 C 0.5063(6) 0.7040(4) 0.1470(4) 0.0458(9) Uani 1 1 d . . . . .
H7 H 0.4205 0.6657 0.1271 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4529(5) 0.8199(4) 0.1493(3) 0.0427(9) Uani 1 1 d . . . . .
H8 H 0.3330 0.8598 0.1324 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5853(5) 0.8758(3) 0.1781(3) 0.0375(8) Uani 1 1 d . . . . .
C10 C 0.7635(5) 0.8203(3) 0.2011(3) 0.0374(8) Uani 1 1 d . . . . .
C11 C 0.8678(5) 0.9049(3) 0.2284(4) 0.0431(9) Uani 1 1 d . . . . .
H11 H 0.9845 0.9117 0.1915 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7397(6) 1.0356(3) 0.1725(3) 0.0415(9) Uani 1 1 d . . . . .
C13 C 0.7490(6) 1.1215(3) 0.2322(4) 0.0440(9) Uani 1 1 d . . . . .
C14 C 0.8204(5) 1.0589(4) 0.3532(4) 0.0431(9) Uani 1 1 d . . . . .
C15 C 0.8865(6) 0.9268(4) 0.4088(4) 0.0485(10) Uani 1 1 d . . . . .
C16 C 0.9459(7) 0.8677(4) 0.5257(4) 0.0606(12) Uani 1 1 d . . . . .
H16 H 0.9883 0.7796 0.5631 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9420(7) 0.9390(5) 0.5860(4) 0.0648(13) Uani 1 1 d . . . . .
H17 H 0.9833 0.8981 0.6645 0.078 Uiso 1 1 calc R U . . .
C18 C 0.8780(7) 1.0719(4) 0.5338(4) 0.0571(11) Uani 1 1 d . . . . .
C19 C 0.8177(6) 1.1293(4) 0.4177(4) 0.0503(10) Uani 1 1 d . . . . .
H19 H 0.7740 1.2172 0.3810 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8778(10) 1.1485(6) 0.6027(5) 0.0869(19) Uani 1 1 d . . . . .
H20A H 0.7961 1.1189 0.6650 0.130 Uiso 1 1 calc R U . . .
H20B H 0.8394 1.2383 0.5516 0.130 Uiso 1 1 calc R U . . .
H20C H 0.9976 1.1369 0.6354 0.130 Uiso 1 1 calc R U . . .
C21 C 0.3238(6) 1.1385(4) 0.2039(4) 0.0496(10) Uani 1 1 d . . . . .
C22 C 0.3055(7) 1.1410(5) 0.3868(4) 0.0651(13) Uani 1 1 d . . . . .
H22A H 0.1745 1.1601 0.3798 0.078 Uiso 1 1 calc R U . . .
H22B H 0.3534 1.2218 0.3585 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3669(8) 1.0574(6) 0.5108(4) 0.0690(14) Uani 1 1 d . . . . .
H23A H 0.4961 1.0343 0.5165 0.103 Uiso 1 1 calc R U . . .
H23B H 0.3114 0.9806 0.5401 0.103 Uiso 1 1 calc R U . . .
H23C H 0.3331 1.1029 0.5565 0.103 Uiso 1 1 calc R U . . .
N1 N 0.5636(4) 0.9904(3) 0.1913(3) 0.0397(7) Uani 1 1 d . . . . .
N2 N 0.4096(5) 1.0814(3) 0.1402(3) 0.0476(8) Uani 1 1 d D . . . .
O1 O 0.8921(5) 0.8491(3) 0.3545(3) 0.0598(8) Uani 1 1 d . . . . .
O2 O 0.7684(5) 1.0974(3) 0.0533(3) 0.0542(8) Uani 1 1 d . . . . .
H2B H 0.7969 1.1684 0.0365 0.081 Uiso 1 1 calc R U . . .
O3 O 0.6930(5) 1.2362(3) 0.1773(3) 0.0621(9) Uani 1 1 d . . . . .
O4 O 0.2125(5) 1.2350(3) 0.1590(3) 0.0812(12) Uani 1 1 d . . . . .
O5 O 0.3687(4) 1.0748(2) 0.3173(2) 0.0481(7) Uani 1 1 d . . . . .
C1' C 0.1091(7) 1.0381(4) 0.8927(4) 0.0578(11) Uani 1 1 d . . . . .
H1' H 0.0032 1.0763 0.9107 0.069 Uiso 1 1 calc R U . . .
C2' C 0.2575(8) 1.0979(4) 0.8682(4) 0.0638(13) Uani 1 1 d . . . . .
H2' H 0.2529 1.1763 0.8710 0.077 Uiso 1 1 calc R U . . .
C3' C 0.4174(7) 1.0440(4) 0.8388(4) 0.0620(12) Uani 1 1 d . . . . .
H3' H 0.5173 1.0871 0.8214 0.074 Uiso 1 1 calc R U . . .
C4' C 0.4278(6) 0.9286(4) 0.8356(4) 0.0525(10) Uani 1 1 d . . . . .
H4' H 0.5348 0.8938 0.8155 0.063 Uiso 1 1 calc R U . . .
C5' C 0.2773(6) 0.8614(4) 0.8624(3) 0.0430(9) Uani 1 1 d . . . . .
C6' C 0.1144(6) 0.9175(4) 0.8909(3) 0.0497(10) Uani 1 1 d . . . . .
C7' C -0.0379(6) 0.8515(4) 0.9170(4) 0.0551(11) Uani 1 1 d . . . . .
H7' H -0.1437 0.8882 0.9364 0.066 Uiso 1 1 calc R U . . .
C8' C -0.0345(6) 0.7358(4) 0.9145(4) 0.0537(11) Uani 1 1 d . . . . .
H8' H -0.1359 0.6942 0.9310 0.064 Uiso 1 1 calc R U . . .
C9' C 0.1270(6) 0.6825(4) 0.8863(3) 0.0446(9) Uani 1 1 d . . . . .
C10' C 0.2788(6) 0.7406(4) 0.8629(3) 0.0420(9) Uani 1 1 d . . . . .
C11' C 0.4260(6) 0.6583(4) 0.8359(4) 0.0472(10) Uani 1 1 d . . . . .
H11' H 0.5425 0.6548 0.8721 0.057 Uiso 1 1 calc R U . . .
C12' C 0.3595(6) 0.5256(4) 0.8945(3) 0.0453(9) Uani 1 1 d . . . . .
C13' C 0.4160(6) 0.4384(4) 0.8364(4) 0.0465(9) Uani 1 1 d . . . . .
C14' C 0.4391(5) 0.5037(4) 0.7110(4) 0.0441(9) Uani 1 1 d . . . . .
C15' C 0.4459(6) 0.6359(4) 0.6551(4) 0.0497(10) Uani 1 1 d . . . . .
C16' C 0.4651(8) 0.6970(4) 0.5342(4) 0.0646(13) Uani 1 1 d . . . . .
H16' H 0.4712 0.7850 0.4960 0.078 Uiso 1 1 calc R U . . .
C17' C 0.4750(7) 0.6270(5) 0.4719(4) 0.0671(14) Uani 1 1 d . . . . .
H17' H 0.4880 0.6689 0.3913 0.081 Uiso 1 1 calc R U . . .
C18' C 0.4663(6) 0.4950(4) 0.5249(4) 0.0541(11) Uani 1 1 d . . . . .
C19' C 0.4503(6) 0.4357(4) 0.6435(4) 0.0485(10) Uani 1 1 d . . . . .
H19' H 0.4467 0.3474 0.6809 0.058 Uiso 1 1 calc R U . . .
C20' C 0.4710(9) 0.4222(6) 0.4527(5) 0.0807(16) Uani 1 1 d . . . . .
H20D H 0.3668 0.4554 0.3989 0.121 Uiso 1 1 calc R U . . .
H20E H 0.4704 0.3323 0.5036 0.121 Uiso 1 1 calc R U . . .
H20F H 0.5788 0.4326 0.4095 0.121 Uiso 1 1 calc R U . . .
C21' C -0.0255(6) 0.4222(4) 0.8671(4) 0.0537(11) Uani 1 1 d . . . . .
C22' C -0.0667(8) 0.4274(5) 0.6821(5) 0.0685(14) Uani 1 1 d . . . . .
H22C H -0.1944 0.4221 0.6933 0.082 Uiso 1 1 calc R U . . .
H22D H -0.0024 0.3409 0.7060 0.082 Uiso 1 1 calc R U . . .
C23' C -0.0394(9) 0.5090(6) 0.5583(5) 0.0801(16) Uani 1 1 d . . . . .
H23D H -0.0604 0.4647 0.5131 0.120 Uiso 1 1 calc R U . . .
H23E H 0.0825 0.5275 0.5501 0.120 Uiso 1 1 calc R U . . .
H23F H -0.1223 0.5882 0.5307 0.120 Uiso 1 1 calc R U . . .
N1' N 0.1625(5) 0.5662(3) 0.8761(3) 0.0462(8) Uani 1 1 d . . . . .
N2' N 0.0505(6) 0.4725(4) 0.9291(3) 0.0591(10) Uani 1 1 d D . . . .
O1' O 0.4328(5) 0.7123(3) 0.7108(3) 0.0624(9) Uani 1 1 d . . . . .
O2' O 0.4141(5) 0.4670(3) 1.0130(3) 0.0628(9) Uani 1 1 d . . . . .
H2'B H 0.4305 0.3884 1.0378 0.094 Uiso 1 1 calc R U . . .
O3' O 0.4346(5) 0.3220(3) 0.8955(3) 0.0639(9) Uani 1 1 d . . . . .
O4' O -0.1105(6) 0.3334(4) 0.9118(3) 0.0906(14) Uani 1 1 d . . . . .
O5' O -0.0002(4) 0.4821(3) 0.7528(3) 0.0542(7) Uani 1 1 d . . . . .
H2A H 0.422(7) 1.129(5) 0.065(3) 0.073(17) Uiso 1 1 d D . . . .
H2'A H 0.066(8) 0.426(5) 1.003(2) 0.073(17) Uiso 1 1 d 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
C1 C2 1.356(6) . ?
C1 C6 1.424(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.404(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(5) . ?
C4 H4 0.9300 . ?
C5 C10 1.417(5) . ?
C5 C6 1.431(5) . ?
C6 C7 1.408(6) . ?
C7 C8 1.373(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(5) . ?
C9 N1 1.413(4) . ?
C10 C11 1.499(5) . ?
C11 O1 1.443(5) . ?
C11 C12 1.549(5) . ?
C11 H11 0.9800 . ?
C12 O2 1.389(5) . ?
C12 N1 1.465(5) . ?
C12 C13 1.517(6) . ?
C13 O3 1.216(5) . ?
C13 C14 1.451(6) . ?
C14 C15 1.398(5) . ?
C14 C19 1.400(6) . ?
C15 O1 1.363(5) . ?
C15 C16 1.382(6) . ?
C16 C17 1.362(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(6) . ?
C18 C20 1.511(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O4 1.211(5) . ?
C21 O5 1.319(5) . ?
C21 N2 1.366(5) . ?
C22 O5 1.451(5) . ?
C22 C23 1.477(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N1 N2 1.393(4) . ?
N2 H2A 0.88(3) . ?
O2 H2B 0.8200 . ?
C1' C2' 1.355(7) . ?
C1' C6' 1.418(6) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.396(8) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.362(6) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.416(6) . ?
C4' H4' 0.9300 . ?
C5' C10' 1.410(5) . ?
C5' C6' 1.421(6) . ?
C6' C7' 1.419(6) . ?
C7' C8' 1.366(6) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.396(6) . ?
C8' H8' 0.9300 . ?
C9' C10' 1.367(5) . ?
C9' N1' 1.413(5) . ?
C10' C11' 1.497(6) . ?
C11' O1' 1.431(5) . ?
C11' C12' 1.547(5) . ?
C11' H11' 0.9800 . ?
C12' O2' 1.390(5) . ?
C12' N1' 1.471(6) . ?
C12' C13' 1.521(6) . ?
C13' O3' 1.216(5) . ?
C13' C14' 1.451(6) . ?
C14' C15' 1.394(5) . ?
C14' C19' 1.405(6) . ?
C15' O1' 1.362(5) . ?
C15' C16' 1.395(6) . ?
C16' C17' 1.368(7) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.394(7) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.364(6) . ?
C18' C20' 1.506(7) . ?
C19' H19' 0.9300 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' O4' 1.207(5) . ?
C21' O5' 1.328(5) . ?
C21' N2' 1.350(6) . ?
C22' O5' 1.446(5) . ?
C22' C23' 1.463(7) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
N1' N2' 1.394(4) . ?
N2' H2'A 0.85(3) . ?
O2' H2'B 0.8200 . ?

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
C2 C1 C6 120.8(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C10 123.9(3) . . ?
C4 C5 C6 119.6(3) . . ?
C10 C5 C6 116.5(3) . . ?
C7 C6 C1 121.9(4) . . ?
C7 C6 C5 120.1(3) . . ?
C1 C6 C5 118.1(4) . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 117.6(4) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 N1 109.3(3) . . ?
C8 C9 N1 128.3(3) . . ?
C9 C10 C5 121.3(3) . . ?
C9 C10 C11 108.5(3) . . ?
C5 C10 C11 130.1(3) . . ?
O1 C11 C10 107.2(3) . . ?
O1 C11 C12 114.0(3) . . ?
C10 C11 C12 101.6(3) . . ?
O1 C11 H11 111.2 . . ?
C10 C11 H11 111.2 . . ?
C12 C11 H11 111.2 . . ?
O2 C12 N1 110.4(3) . . ?
O2 C12 C13 112.6(3) . . ?
N1 C12 C13 109.0(3) . . ?
O2 C12 C11 108.5(3) . . ?
N1 C12 C11 100.4(3) . . ?
C13 C12 C11 115.2(3) . . ?
O3 C13 C14 124.6(4) . . ?
O3 C13 C12 118.5(4) . . ?
C14 C13 C12 116.8(3) . . ?
C15 C14 C19 118.8(4) . . ?
C15 C14 C13 120.9(4) . . ?
C19 C14 C13 120.2(3) . . ?
O1 C15 C16 116.5(4) . . ?
O1 C15 C14 123.4(4) . . ?
C16 C15 C14 120.0(4) . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 122.3(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 117.4(4) . . ?
C19 C18 C20 121.7(4) . . ?
C17 C18 C20 120.9(5) . . ?
C18 C19 C14 121.7(4) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 O5 124.7(4) . . ?
O4 C21 N2 122.0(4) . . ?
O5 C21 N2 113.2(3) . . ?
O5 C22 C23 109.0(4) . . ?
O5 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O5 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 N1 C9 118.9(3) . . ?
N2 N1 C12 118.1(3) . . ?
C9 N1 C12 106.8(3) . . ?
C21 N2 N1 118.2(3) . . ?
C21 N2 H2A 119(4) . . ?
N1 N2 H2A 111(4) . . ?
C15 O1 C11 120.2(3) . . ?
C12 O2 H2B 109.5 . . ?
C21 O5 C22 115.7(3) . . ?
C2' C1' C6' 120.3(5) . . ?
C2' C1' H1' 119.8 . . ?
C6' C1' H1' 119.8 . . ?
C1' C2' C3' 121.1(4) . . ?
C1' C2' H2' 119.5 . . ?
C3' C2' H2' 119.5 . . ?
C4' C3' C2' 120.4(5) . . ?
C4' C3' H3' 119.8 . . ?
C2' C3' H3' 119.8 . . ?
C3' C4' C5' 120.6(5) . . ?
C3' C4' H4' 119.7 . . ?
C5' C4' H4' 119.7 . . ?
C10' C5' C4' 123.8(4) . . ?
C10' C5' C6' 117.4(4) . . ?
C4' C5' C6' 118.7(4) . . ?
C1' C6' C7' 121.9(4) . . ?
C1' C6' C5' 118.8(4) . . ?
C7' C6' C5' 119.3(4) . . ?
C8' C7' C6' 122.3(4) . . ?
C8' C7' H7' 118.8 . . ?
C6' C7' H7' 118.8 . . ?
C7' C8' C9' 117.4(4) . . ?
C7' C8' H8' 121.3 . . ?
C9' C8' H8' 121.3 . . ?
C10' C9' C8' 122.7(4) . . ?
C10' C9' N1' 109.4(4) . . ?
C8' C9' N1' 127.9(4) . . ?
C9' C10' C5' 120.9(4) . . ?
C9' C10' C11' 108.8(3) . . ?
C5' C10' C11' 130.3(4) . . ?
O1' C11' C10' 107.6(3) . . ?
O1' C11' C12' 114.7(3) . . ?
C10' C11' C12' 101.3(3) . . ?
O1' C11' H11' 110.9 . . ?
C10' C11' H11' 110.9 . . ?
C12' C11' H11' 110.9 . . ?
O2' C12' N1' 111.7(3) . . ?
O2' C12' C13' 112.3(3) . . ?
N1' C12' C13' 108.9(3) . . ?
O2' C12' C11' 108.0(3) . . ?
N1' C12' C11' 100.5(3) . . ?
C13' C12' C11' 114.8(4) . . ?
O3' C13' C14' 125.0(4) . . ?
O3' C13' C12' 119.2(4) . . ?
C14' C13' C12' 115.8(3) . . ?
C15' C14' C19' 119.0(4) . . ?
C15' C14' C13' 120.3(4) . . ?
C19' C14' C13' 120.7(3) . . ?
O1' C15' C14' 124.3(4) . . ?
O1' C15' C16' 116.4(4) . . ?
C14' C15' C16' 119.3(4) . . ?
C17' C16' C15' 119.7(4) . . ?
C17' C16' H16' 120.1 . . ?
C15' C16' H16' 120.1 . . ?
C16' C17' C18' 122.4(4) . . ?
C16' C17' H17' 118.8 . . ?
C18' C17' H17' 118.8 . . ?
C19' C18' C17' 117.5(4) . . ?
C19' C18' C20' 121.7(4) . . ?
C17' C18' C20' 120.8(5) . . ?
C18' C19' C14' 122.1(4) . . ?
C18' C19' H19' 119.0 . . ?
C14' C19' H19' 119.0 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O4' C21' O5' 124.0(4) . . ?
O4' C21' N2' 122.8(4) . . ?
O5' C21' N2' 113.2(3) . . ?
O5' C22' C23' 109.3(4) . . ?
O5' C22' H22C 109.8 . . ?
C23' C22' H22C 109.8 . . ?
O5' C22' H22D 109.8 . . ?
C23' C22' H22D 109.8 . . ?
H22C C22' H22D 108.3 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
N2' N1' C9' 119.2(3) . . ?
N2' N1' C12' 118.3(3) . . ?
C9' N1' C12' 106.4(3) . . ?
C21' N2' N1' 120.8(4) . . ?
C21' N2' H2'A 117(4) . . ?
N1' N2' H2'A 117(4) . . ?
C15' O1' C11' 121.1(3) . . ?
C12' O2' H2'B 109.5 . . ?
C21' O5' C22' 116.2(3) . . ?

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
C6 C1 C2 C3 -0.3(6) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C10 -179.2(4) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C2 C1 C6 C7 179.8(4) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
C4 C5 C6 C7 -179.4(4) . . . . ?
C10 C5 C6 C7 -0.7(5) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C10 C5 C6 C1 179.7(3) . . . . ?
C1 C6 C7 C8 178.6(4) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 C10 1.4(6) . . . . ?
C7 C8 C9 N1 -177.1(3) . . . . ?
C8 C9 C10 C5 -3.2(6) . . . . ?
N1 C9 C10 C5 175.5(3) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
N1 C9 C10 C11 -1.5(4) . . . . ?
C4 C5 C10 C9 -178.7(4) . . . . ?
C6 C5 C10 C9 2.7(5) . . . . ?
C4 C5 C10 C11 -2.4(6) . . . . ?
C6 C5 C10 C11 179.0(4) . . . . ?
C9 C10 C11 O1 99.4(4) . . . . ?
C5 C10 C11 O1 -77.2(5) . . . . ?
C9 C10 C11 C12 -20.4(4) . . . . ?
C5 C10 C11 C12 163.0(4) . . . . ?
O1 C11 C12 O2 162.4(3) . . . . ?
C10 C11 C12 O2 -82.7(4) . . . . ?
O1 C11 C12 N1 -81.8(4) . . . . ?
C10 C11 C12 N1 33.1(4) . . . . ?
O1 C11 C12 C13 35.1(5) . . . . ?
C10 C11 C12 C13 150.0(3) . . . . ?
O2 C12 C13 O3 35.0(6) . . . . ?
N1 C12 C13 O3 -87.9(5) . . . . ?
C11 C12 C13 O3 160.2(4) . . . . ?
O2 C12 C13 C14 -146.8(4) . . . . ?
N1 C12 C13 C14 90.3(4) . . . . ?
C11 C12 C13 C14 -21.6(5) . . . . ?
O3 C13 C14 C15 -178.3(4) . . . . ?
C12 C13 C14 C15 3.6(6) . . . . ?
O3 C13 C14 C19 4.1(7) . . . . ?
C12 C13 C14 C19 -174.0(4) . . . . ?
C19 C14 C15 O1 178.8(4) . . . . ?
C13 C14 C15 O1 1.2(6) . . . . ?
C19 C14 C15 C16 0.7(6) . . . . ?
C13 C14 C15 C16 -176.9(4) . . . . ?
O1 C15 C16 C17 -179.1(5) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C16 C17 C18 C20 -179.2(6) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C20 C18 C19 C14 179.0(5) . . . . ?
C15 C14 C19 C18 -0.1(6) . . . . ?
C13 C14 C19 C18 177.6(4) . . . . ?
C10 C9 N1 N2 161.3(3) . . . . ?
C8 C9 N1 N2 -20.1(5) . . . . ?
C10 C9 N1 C12 24.6(4) . . . . ?
C8 C9 N1 C12 -156.8(4) . . . . ?
O2 C12 N1 N2 -58.4(4) . . . . ?
C13 C12 N1 N2 65.8(4) . . . . ?
C11 C12 N1 N2 -172.8(3) . . . . ?
O2 C12 N1 C9 78.7(4) . . . . ?
C13 C12 N1 C9 -157.0(3) . . . . ?
C11 C12 N1 C9 -35.6(4) . . . . ?
O4 C21 N2 N1 165.2(5) . . . . ?
O5 C21 N2 N1 -17.7(6) . . . . ?
C9 N1 N2 C21 137.3(4) . . . . ?
C12 N1 N2 C21 -90.8(5) . . . . ?
C16 C15 O1 C11 -167.6(4) . . . . ?
C14 C15 O1 C11 14.3(6) . . . . ?
C10 C11 O1 C15 -143.5(4) . . . . ?
C12 C11 O1 C15 -32.0(5) . . . . ?
O4 C21 O5 C22 -12.7(7) . . . . ?
N2 C21 O5 C22 170.3(4) . . . . ?
C23 C22 O5 C21 -179.9(4) . . . . ?
C6' C1' C2' C3' 1.1(7) . . . . ?
C1' C2' C3' C4' -0.8(7) . . . . ?
C2' C3' C4' C5' -0.3(7) . . . . ?
C3' C4' C5' C10' -178.8(4) . . . . ?
C3' C4' C5' C6' 1.0(6) . . . . ?
C2' C1' C6' C7' 179.5(4) . . . . ?
C2' C1' C6' C5' -0.4(6) . . . . ?
C10' C5' C6' C1' 179.2(4) . . . . ?
C4' C5' C6' C1' -0.6(6) . . . . ?
C10' C5' C6' C7' -0.7(5) . . . . ?
C4' C5' C6' C7' 179.5(4) . . . . ?
C1' C6' C7' C8' 179.4(4) . . . . ?
C5' C6' C7' C8' -0.7(6) . . . . ?
C6' C7' C8' C9' 0.7(6) . . . . ?
C7' C8' C9' C10' 0.7(6) . . . . ?
C7' C8' C9' N1' -178.7(4) . . . . ?
C8' C9' C10' C5' -2.2(6) . . . . ?
N1' C9' C10' C5' 177.3(3) . . . . ?
C8' C9' C10' C11' -179.8(4) . . . . ?
N1' C9' C10' C11' -0.3(4) . . . . ?
C4' C5' C10' C9' -178.1(4) . . . . ?
C6' C5' C10' C9' 2.1(5) . . . . ?
C4' C5' C10' C11' -1.0(7) . . . . ?
C6' C5' C10' C11' 179.2(4) . . . . ?
C9' C10' C11' O1' 99.2(4) . . . . ?
C5' C10' C11' O1' -78.2(5) . . . . ?
C9' C10' C11' C12' -21.5(4) . . . . ?
C5' C10' C11' C12' 161.2(4) . . . . ?
O1' C11' C12' O2' 160.9(4) . . . . ?
C10' C11' C12' O2' -83.5(4) . . . . ?
O1' C11' C12' N1' -81.9(4) . . . . ?
C10' C11' C12' N1' 33.6(4) . . . . ?
O1' C11' C12' C13' 34.7(5) . . . . ?
C10' C11' C12' C13' 150.3(3) . . . . ?
O2' C12' C13' O3' 27.8(6) . . . . ?
N1' C12' C13' O3' -96.5(5) . . . . ?
C11' C12' C13' O3' 151.7(4) . . . . ?
O2' C12' C13' C14' -153.8(4) . . . . ?
N1' C12' C13' C14' 81.9(4) . . . . ?
C11' C12' C13' C14' -29.8(5) . . . . ?
O3' C13' C14' C15' -168.8(4) . . . . ?
C12' C13' C14' C15' 12.9(6) . . . . ?
O3' C13' C14' C19' 12.9(7) . . . . ?
C12' C13' C14' C19' -165.5(4) . . . . ?
C19' C14' C15' O1' 178.7(4) . . . . ?
C13' C14' C15' O1' 0.3(7) . . . . ?
C19' C14' C15' C16' -0.5(6) . . . . ?
C13' C14' C15' C16' -178.9(4) . . . . ?
O1' C15' C16' C17' -178.6(5) . . . . ?
C14' C15' C16' C17' 0.7(7) . . . . ?
C15' C16' C17' C18' 0.1(8) . . . . ?
C16' C17' C18' C19' -1.1(8) . . . . ?
C16' C17' C18' C20' 177.8(5) . . . . ?
C17' C18' C19' C14' 1.2(7) . . . . ?
C20' C18' C19' C14' -177.6(5) . . . . ?
C15' C14' C19' C18' -0.5(6) . . . . ?
C13' C14' C19' C18' 177.9(4) . . . . ?
C10' C9' N1' N2' 160.7(4) . . . . ?
C8' C9' N1' N2' -19.8(6) . . . . ?
C10' C9' N1' C12' 23.7(4) . . . . ?
C8' C9' N1' C12' -156.8(4) . . . . ?
O2' C12' N1' N2' -58.6(4) . . . . ?
C13' C12' N1' N2' 66.0(4) . . . . ?
C11' C12' N1' N2' -173.0(3) . . . . ?
O2' C12' N1' C9' 78.9(4) . . . . ?
C13' C12' N1' C9' -156.5(3) . . . . ?
C11' C12' N1' C9' -35.5(4) . . . . ?
O4' C21' N2' N1' 173.5(5) . . . . ?
O5' C21' N2' N1' -7.8(7) . . . . ?
C9' N1' N2' C21' 127.9(5) . . . . ?
C12' N1' N2' C21' -100.0(5) . . . . ?
C14' C15' O1' C11' 5.3(7) . . . . ?
C16' C15' O1' C11' -175.4(4) . . . . ?
C10' C11' O1' C15' -134.8(4) . . . . ?
C12' C11' O1' C15' -23.0(6) . . . . ?
O4' C21' O5' C22' -5.7(7) . . . . ?
N2' C21' O5' C22' 175.7(4) . . . . ?
C23' C22' O5' C21' 176.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O3' 0.88(3) 2.34(3) 3.158(5) 155(5) 1_564
O2 H2B O4' 0.82 2.08 2.814(4) 148.2 1_664
N2' H2'A O4 0.85(3) 2.35(4) 3.108(5) 148(5) 1_546
O2' H2'B O3 0.82 2.54 3.085(4) 124.6 1_546
O2' H2'B O4 0.82 2.56 3.111(5) 125.9 1_546

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_201910264_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2000038'
loop_
_audit_author_name
_audit_author_address
'Jiayan Zhang'
;Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_audit_creation_date             2019-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 N2 O5'
_chemical_formula_sum            'C23 H20 N2 O5'
_chemical_formula_weight         404.41
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40O2N2
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.4773(5)
_cell_length_b                   11.7162(6)
_cell_length_c                   12.7470(8)
_cell_angle_alpha                63.437(6)
_cell_angle_beta                 89.061(5)
_cell_angle_gamma                81.803(5)
_cell_volume                     987.21(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5130
_cell_measurement_theta_min      3.8480
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15260
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.589
_diffrn_reflns_theta_min         3.883
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  38.00   1.00    1.00    --  -33.50   0.00  30.00  143
  2  ω    -62.00  36.00   1.00    1.00    --  -33.50  77.00-120.00   98
  3  ω   -108.00 -32.00   1.00    1.00    --  -33.50 178.00 -60.00   76
  4  ω      8.00 106.00   1.00    1.00    --   36.47  77.00-180.00   98
  5  ω     -4.00  77.00   1.00    1.00    --   36.47 -99.00 -30.00   81
  6  ω     -4.00  77.00   1.00    1.00    --   36.47 -99.00  90.00   81
  7  ω     84.00 109.00   1.00    1.00    --   36.47 178.00  30.00   25
  8  ω     59.00  85.00   1.00    1.00    --   36.47 178.00  90.00   26
  9  ω     23.00 106.00   1.00    1.00    --   36.47  37.00 -30.00   83
 10  ω     66.00  92.00   1.00    1.00    --   36.47 178.00 -30.00   26
 11  ω     62.00 110.00   1.00    1.00    --   36.47 178.00-120.00   48
 12  ω     55.00 103.00   1.00    1.50    --  108.00 -94.00-150.00   48
 13  ω     84.00 109.00   1.00    1.50    --  108.00 -94.00  90.00   25
 14  ω     43.00  90.00   1.00    1.50    --  108.00 -77.00 120.00   47
 15  ω    123.00 149.00   1.00    1.50    --  108.00 178.00  90.00   26
 16  ω     77.00 103.00   1.00    1.50    --  108.00 178.00  90.00   26
 17  ω    119.00 161.00   1.00    1.50    --  108.00  61.00 -60.00   42
 18  ω     62.00 106.00   1.00    1.50    --  108.00-111.00  90.00   44
 19  ω    109.00 135.00   1.00    1.50    --  108.00 111.00 150.00   26
 20  ω     62.00 134.00   1.00    1.50    --  108.00 -30.00-150.00   72
 21  ω    148.00 176.00   1.00    1.50    --  108.00 111.00 150.00   28
 22  ω    112.00 177.00   1.00    1.50    --  108.00  45.00 -90.00   65
 23  ω     38.00 113.00   1.00    1.50    --  108.00 -45.00 150.00   75
 24  ω     40.00 124.00   1.00    1.50    --  108.00 -61.00-120.00   84
 25  ω     96.00 121.00   1.00    1.50    --  108.00 -61.00  60.00   25
 26  ω     44.00  74.00   1.00    1.50    --  108.00 -61.00  60.00   30
 27  ω     38.00 128.00   1.00    1.50    --  108.00 -45.00 -30.00   90
 28  ω     85.00 112.00   1.00    1.50    --  108.00-111.00-120.00   27
 29  ω     67.00 177.00   1.00    1.50    --  108.00  15.00-120.00  110
 30  ω    -69.00  -8.00   1.00    1.00    --    0.00 -77.00-150.00   61
 31  ω      2.00  29.00   1.00    1.00    --    0.00 -77.00-150.00   27
 32  ω    -30.00  44.00   1.00    1.00    --   36.47 -57.00 150.00   74
 33  ω      0.00  25.00   1.00    1.00    --   40.00  98.00 -98.92   25
 34  ω      7.00  32.00   1.00    1.00    --   44.00  92.00   2.32   25
 35  ω      8.00  33.00   1.00    1.00    --   44.00  91.00 -23.98   25
 36  ω     13.00  38.00   1.00    1.00    --   48.00  88.00  40.18   25
 37  ω     20.00  45.00   1.00    1.00    --   52.00  83.00 -10.13   25
 38  ω     20.00  45.00   1.00    1.00    --   52.00  83.00 155.63   25
 39  ω     20.00  45.00   1.00    1.00    --   52.00  83.00-151.98   25
 40  ω     20.00  46.00   1.00    1.00    --   52.00  84.00 108.59   26
 41  ω     20.00  45.00   1.00    1.00    --   52.00  83.00 174.80   25
 42  ω     20.00  45.00   1.00    1.00    --   52.00  84.00-123.71   25
 43  ω     28.00  55.00   1.00    1.00    --   56.00  78.00 -37.66   27
 44  ω     28.00  54.00   1.00    1.00    --   56.00  78.00  15.96   26
 45  ω     26.00  51.00   1.00    1.00    --   56.00  79.00-133.15   25
 46  ω     28.00  56.00   1.00    1.00    --   56.00  79.00  59.62   28
 47  ω     29.00  55.00   1.00    1.00    --   56.00  78.00  95.51   26
 48  ω    100.00 125.00   1.00    1.00    --   56.00  79.00  59.62   25
 49  ω     77.00 103.00   1.00    1.00    --   56.00  78.00 -37.66   26
 50  ω     93.00 121.00   1.00    1.00    --   56.00  79.00-133.15   28
 51  ω     84.00 110.00   1.00    1.00    --   60.00  73.00 -78.41   26
 52  ω     37.00  63.00   1.00    1.00    --   60.00  67.00-109.00   26
 53  ω     35.00  72.00   1.00    1.00    --   60.00  73.00 -78.41   37
 54  ω     40.00  73.00   1.00    1.00    --   64.00  68.00 141.34   33
 55  ω     43.00 103.00   1.00    1.00    --   64.00  40.00  47.12   60
 56  ω     47.00  74.00   1.00    1.00    --   68.00  43.00 127.16   27
 57  ω     61.00  87.00   1.00    1.50    --   80.00  60.00 163.64   26
 58  ω     52.00  87.00   1.00    1.50    --   80.00  76.00-108.62   35
 59  ω    110.00 136.00   1.00    1.50    --   80.00  60.00 163.64   26
 60  ω     80.00 106.00   1.00    1.50    --  108.00  77.00 120.00   26
 61  ω     81.00 109.00   1.00    1.50    --  108.00  77.00-150.00   28
 62  ω     88.00 113.00   1.00    1.50    --  108.00  30.00 -30.00   25
 63  ω     85.00 111.00   1.00    1.50    --  108.00  77.00 -90.00   26
 64  ω    141.00 167.00   1.00    1.50    --  108.00  77.00 -60.00   26
 65  ω     79.00 107.00   1.00    1.50    --  108.00  77.00 -60.00   28
 66  ω     89.00 130.00   1.00    1.50    --  108.00  61.00 120.00   41
 67  ω     88.00 119.00   1.00    1.50    --  108.00  61.00  60.00   31
 68  ω     79.00 105.00   1.00    1.50    --  108.00  77.00-180.00   26
 69  ω     79.00 142.00   1.00    1.50    --  108.00  77.00 -30.00   63
 70  ω     79.00 104.00   1.00    1.50    --  108.00  77.00  30.00   25
 71  ω     65.00 103.00   1.00    1.50    --  108.00 -94.00 120.00   38
 72  ω     88.00 156.00   1.00    1.50    --  108.00  61.00   0.00   68
 73  ω     88.00 114.00   1.00    1.50    --  108.00  61.00-180.00   26
 74  ω     79.00 105.00   1.00    1.50    --  108.00  77.00   0.00   26
 75  ω     92.00 158.00   1.00    1.50    --  108.00  61.00  30.00   66
 76  ω     88.00 114.00   1.00    1.50    --  108.00  61.00 -90.00   26
 77  ω     81.00 107.00   1.00    1.50    --  108.00  77.00-120.00   26
 78  ω     90.00 126.00   1.00    1.50    --  108.00  61.00 150.00   36
 79  ω     79.00 136.00   1.00    1.50    --  108.00  77.00  90.00   57
 80  ω     79.00 104.00   1.00    1.50    --  108.00  77.00 150.00   25
 81  ω     81.00 154.00   1.00    1.50    --  108.00  77.00  60.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1198761000
_diffrn_orient_matrix_UB_12      0.1049637000
_diffrn_orient_matrix_UB_13      -0.0638346000
_diffrn_orient_matrix_UB_21      -0.1596132000
_diffrn_orient_matrix_UB_22      0.1050110000
_diffrn_orient_matrix_UB_23      -0.0127364000
_diffrn_orient_matrix_UB_31      0.0600906000
_diffrn_orient_matrix_UB_32      -0.0084936000
_diffrn_orient_matrix_UB_33      0.1186285000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.826
_reflns_Friedel_fraction_max     0.792
_reflns_number_gt                5705
_reflns_number_total             6804
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6804
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.027
_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)+(0.0645P)²+0.0456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N2'-H2'A
 0.87 with sigma of 0.02
 N2-H2A
 0.87 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C11(H11), C11'(H11')
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C22'(H22C,H22D)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C16(H16), C17(H17), C19(H19),
 C1'(H1'), C2'(H2'), C3'(H3'), C4'(H4'), C7'(H7'), C8'(H8'), C16'(H16'),
 C17'(H17'), C19'(H19')
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C20'(H20D,H20E,H20F), C23'(H23D,
 H23E,H23F)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2B), O2'(H2'B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1 C 0.7404(6) 0.5198(4) 0.1735(4) 0.0475(10) Uani 1 1 d . . . . .
H1 H 0.6547 0.4799 0.1556 0.057 Uiso 1 1 calc R . . . .
C2 C 0.9150(6) 0.4614(4) 0.1991(4) 0.0529(11) Uani 1 1 d . . . . .
H2 H 0.9478 0.3818 0.1991 0.063 Uiso 1 1 calc R . . . .
C3 C 1.0468(6) 0.5201(4) 0.2258(4) 0.0546(11) Uani 1 1 d . . . . .
H3 H 1.1662 0.4792 0.2422 0.066 Uiso 1 1 calc R . . . .
C4 C 1.0024(6) 0.6361(4) 0.2279(4) 0.0472(10) Uani 1 1 d . . . . .
H4 H 1.0910 0.6736 0.2460 0.057 Uiso 1 1 calc R . . . .
C5 C 0.8217(5) 0.6991(3) 0.2025(3) 0.0381(8) Uani 1 1 d . . . . .
C6 C 0.6866(5) 0.6413(3) 0.1736(3) 0.0392(8) Uani 1 1 d . . . . .
C7 C 0.5063(6) 0.7040(4) 0.1470(4) 0.0458(9) Uani 1 1 d . . . . .
H7 H 0.4205 0.6657 0.1271 0.055 Uiso 1 1 calc R . . . .
C8 C 0.4529(5) 0.8199(4) 0.1493(3) 0.0427(9) Uani 1 1 d . . . . .
H8 H 0.3330 0.8598 0.1324 0.051 Uiso 1 1 calc R . . . .
C9 C 0.5853(5) 0.8758(3) 0.1781(3) 0.0375(8) Uani 1 1 d . . . . .
C10 C 0.7635(5) 0.8203(3) 0.2011(3) 0.0374(8) Uani 1 1 d . . . . .
C11 C 0.8678(5) 0.9049(3) 0.2284(4) 0.0431(9) Uani 1 1 d . . . . .
H11 H 0.9845 0.9117 0.1915 0.052 Uiso 1 1 calc R . . . .
C12 C 0.7397(6) 1.0356(3) 0.1725(3) 0.0415(9) Uani 1 1 d . . . . .
C13 C 0.7490(6) 1.1215(3) 0.2322(4) 0.0440(9) Uani 1 1 d . . . . .
C14 C 0.8204(5) 1.0589(4) 0.3532(4) 0.0431(9) Uani 1 1 d . . . . .
C15 C 0.8865(6) 0.9268(4) 0.4088(4) 0.0485(10) Uani 1 1 d . . . . .
C16 C 0.9459(7) 0.8677(4) 0.5257(4) 0.0606(12) Uani 1 1 d . . . . .
H16 H 0.9883 0.7796 0.5631 0.073 Uiso 1 1 calc R . . . .
C17 C 0.9420(7) 0.9390(5) 0.5860(4) 0.0648(13) Uani 1 1 d . . . . .
H17 H 0.9833 0.8981 0.6645 0.078 Uiso 1 1 calc R . . . .
C18 C 0.8780(7) 1.0719(4) 0.5338(4) 0.0571(11) Uani 1 1 d . . . . .
C19 C 0.8177(6) 1.1293(4) 0.4177(4) 0.0503(10) Uani 1 1 d . . . . .
H19 H 0.7740 1.2172 0.3810 0.060 Uiso 1 1 calc R . . . .
C20 C 0.8778(10) 1.1485(6) 0.6027(5) 0.0869(19) Uani 1 1 d . . . . .
H20A H 0.7961 1.1189 0.6650 0.130 Uiso 1 1 calc GR . . . .
H20B H 0.8394 1.2383 0.5516 0.130 Uiso 1 1 calc GR . . . .
H20C H 0.9976 1.1369 0.6354 0.130 Uiso 1 1 calc GR . . . .
C21 C 0.3238(6) 1.1385(4) 0.2039(4) 0.0496(10) Uani 1 1 d . . . . .
C22 C 0.3055(7) 1.1410(5) 0.3868(4) 0.0651(13) Uani 1 1 d . . . . .
H22A H 0.1745 1.1601 0.3798 0.078 Uiso 1 1 calc R . . . .
H22B H 0.3534 1.2218 0.3585 0.078 Uiso 1 1 calc R . . . .
C23 C 0.3669(8) 1.0574(6) 0.5108(4) 0.0690(14) Uani 1 1 d . . . . .
H23A H 0.4961 1.0343 0.5165 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.3114 0.9806 0.5401 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.3331 1.1029 0.5565 0.103 Uiso 1 1 calc GR . . . .
N1 N 0.5636(4) 0.9904(3) 0.1913(3) 0.0397(7) Uani 1 1 d . . . . .
N2 N 0.4096(5) 1.0814(3) 0.1402(3) 0.0476(8) Uani 1 1 d D . . . .
O1 O 0.8921(5) 0.8491(3) 0.3545(3) 0.0598(8) Uani 1 1 d . . . . .
O2 O 0.7684(5) 1.0974(3) 0.0533(3) 0.0542(8) Uani 1 1 d . . . . .
H2B H 0.7969 1.1684 0.0365 0.081 Uiso 1 1 calc GR . . . .
O3 O 0.6930(5) 1.2362(3) 0.1773(3) 0.0621(9) Uani 1 1 d . . . . .
O4 O 0.2125(5) 1.2350(3) 0.1590(3) 0.0812(12) Uani 1 1 d . . . . .
O5 O 0.3687(4) 1.0748(2) 0.3173(2) 0.0481(7) Uani 1 1 d . . . . .
C1' C 0.1091(7) 1.0381(4) 0.8927(4) 0.0578(11) Uani 1 1 d . . . . .
H1' H 0.0032 1.0763 0.9107 0.069 Uiso 1 1 calc R . . . .
C2' C 0.2575(8) 1.0979(4) 0.8682(4) 0.0638(13) Uani 1 1 d . . . . .
H2' H 0.2529 1.1763 0.8710 0.077 Uiso 1 1 calc R . . . .
C3' C 0.4174(7) 1.0440(4) 0.8388(4) 0.0620(12) Uani 1 1 d . . . . .
H3' H 0.5173 1.0871 0.8214 0.074 Uiso 1 1 calc R . . . .
C4' C 0.4278(6) 0.9286(4) 0.8356(4) 0.0525(10) Uani 1 1 d . . . . .
H4' H 0.5348 0.8938 0.8155 0.063 Uiso 1 1 calc R . . . .
C5' C 0.2773(6) 0.8614(4) 0.8624(3) 0.0430(9) Uani 1 1 d . . . . .
C6' C 0.1144(6) 0.9175(4) 0.8909(3) 0.0497(10) Uani 1 1 d . . . . .
C7' C -0.0379(6) 0.8515(4) 0.9170(4) 0.0551(11) Uani 1 1 d . . . . .
H7' H -0.1437 0.8882 0.9364 0.066 Uiso 1 1 calc R . . . .
C8' C -0.0345(6) 0.7358(4) 0.9145(4) 0.0537(11) Uani 1 1 d . . . . .
H8' H -0.1359 0.6942 0.9310 0.064 Uiso 1 1 calc R . . . .
C9' C 0.1270(6) 0.6825(4) 0.8863(3) 0.0446(9) Uani 1 1 d . . . . .
C10' C 0.2788(6) 0.7406(4) 0.8629(3) 0.0420(9) Uani 1 1 d . . . . .
C11' C 0.4260(6) 0.6583(4) 0.8359(4) 0.0472(10) Uani 1 1 d . . . . .
H11' H 0.5425 0.6548 0.8721 0.057 Uiso 1 1 calc R . . . .
C12' C 0.3595(6) 0.5256(4) 0.8945(3) 0.0453(9) Uani 1 1 d . . . . .
C13' C 0.4160(6) 0.4384(4) 0.8364(4) 0.0465(9) Uani 1 1 d . . . . .
C14' C 0.4391(5) 0.5037(4) 0.7110(4) 0.0441(9) Uani 1 1 d . . . . .
C15' C 0.4459(6) 0.6359(4) 0.6551(4) 0.0497(10) Uani 1 1 d . . . . .
C16' C 0.4651(8) 0.6970(4) 0.5342(4) 0.0646(13) Uani 1 1 d . . . . .
H16' H 0.4712 0.7850 0.4960 0.078 Uiso 1 1 calc R . . . .
C17' C 0.4750(7) 0.6270(5) 0.4719(4) 0.0671(14) Uani 1 1 d . . . . .
H17' H 0.4880 0.6689 0.3913 0.081 Uiso 1 1 calc R . . . .
C18' C 0.4663(6) 0.4950(4) 0.5249(4) 0.0541(11) Uani 1 1 d . . . . .
C19' C 0.4503(6) 0.4357(4) 0.6435(4) 0.0485(10) Uani 1 1 d . . . . .
H19' H 0.4467 0.3474 0.6809 0.058 Uiso 1 1 calc R . . . .
C20' C 0.4710(9) 0.4222(6) 0.4527(5) 0.0807(16) Uani 1 1 d . . . . .
H20D H 0.3668 0.4554 0.3989 0.121 Uiso 1 1 calc GR . . . .
H20E H 0.4704 0.3323 0.5036 0.121 Uiso 1 1 calc GR . . . .
H20F H 0.5788 0.4326 0.4095 0.121 Uiso 1 1 calc GR . . . .
C21' C -0.0255(6) 0.4222(4) 0.8671(4) 0.0537(11) Uani 1 1 d . . . . .
C22' C -0.0667(8) 0.4274(5) 0.6821(5) 0.0685(14) Uani 1 1 d . . . . .
H22C H -0.1944 0.4221 0.6933 0.082 Uiso 1 1 calc R . . . .
H22D H -0.0024 0.3409 0.7060 0.082 Uiso 1 1 calc R . . . .
C23' C -0.0394(9) 0.5090(6) 0.5583(5) 0.0801(16) Uani 1 1 d . . . . .
H23D H -0.0604 0.4647 0.5131 0.120 Uiso 1 1 calc GR . . . .
H23E H 0.0825 0.5275 0.5501 0.120 Uiso 1 1 calc GR . . . .
H23F H -0.1223 0.5882 0.5307 0.120 Uiso 1 1 calc GR . . . .
N1' N 0.1625(5) 0.5662(3) 0.8761(3) 0.0462(8) Uani 1 1 d . . . . .
N2' N 0.0505(6) 0.4725(4) 0.9291(3) 0.0591(10) Uani 1 1 d D . . . .
O1' O 0.4328(5) 0.7123(3) 0.7108(3) 0.0624(9) Uani 1 1 d . . . . .
O2' O 0.4141(5) 0.4670(3) 1.0130(3) 0.0628(9) Uani 1 1 d . . . . .
H2'B H 0.4305 0.3884 1.0378 0.094 Uiso 1 1 calc GR . . . .
O3' O 0.4346(5) 0.3220(3) 0.8955(3) 0.0639(9) Uani 1 1 d . . . . .
O4' O -0.1105(6) 0.3334(4) 0.9118(3) 0.0906(14) Uani 1 1 d . . . . .
O5' O -0.0002(4) 0.4821(3) 0.7528(3) 0.0542(7) Uani 1 1 d . . . . .
H2A H 0.422(7) 1.129(5) 0.065(3) 0.073(17) Uiso 1 1 d D . . . .
H2'A H 0.066(8) 0.426(5) 1.003(2) 0.073(17) Uiso 1 1 d 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
C1 H1 0.9300 . ?
C1 C2 1.356(6) . ?
C1 C6 1.424(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(5) . ?
C5 C6 1.431(5) . ?
C5 C10 1.417(5) . ?
C6 C7 1.408(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(6) . ?
C9 C10 1.371(5) . ?
C9 N1 1.413(4) . ?
C10 C11 1.499(5) . ?
C11 H11 0.9800 . ?
C11 C12 1.549(5) . ?
C11 O1 1.443(5) . ?
C12 C13 1.517(6) . ?
C12 N1 1.465(5) . ?
C12 O2 1.389(5) . ?
C13 C14 1.451(6) . ?
C13 O3 1.216(5) . ?
C14 C15 1.398(5) . ?
C14 C19 1.400(6) . ?
C15 C16 1.382(6) . ?
C15 O1 1.363(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(7) . ?
C18 C19 1.375(6) . ?
C18 C20 1.511(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.366(5) . ?
C21 O4 1.211(5) . ?
C21 O5 1.319(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.477(7) . ?
C22 O5 1.451(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N1 N2 1.393(4) . ?
N2 H2A 0.88(3) . ?
O2 H2B 0.8200 . ?
C1' H1' 0.9300 . ?
C1' C2' 1.355(7) . ?
C1' C6' 1.418(6) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.396(8) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.362(6) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.416(6) . ?
C5' C6' 1.421(6) . ?
C5' C10' 1.410(5) . ?
C6' C7' 1.419(6) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.366(6) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.396(6) . ?
C9' C10' 1.367(5) . ?
C9' N1' 1.413(5) . ?
C10' C11' 1.497(6) . ?
C11' H11' 0.9800 . ?
C11' C12' 1.547(5) . ?
C11' O1' 1.431(5) . ?
C12' C13' 1.521(6) . ?
C12' N1' 1.471(6) . ?
C12' O2' 1.390(5) . ?
C13' C14' 1.451(6) . ?
C13' O3' 1.216(5) . ?
C14' C15' 1.394(5) . ?
C14' C19' 1.405(6) . ?
C15' C16' 1.395(6) . ?
C15' O1' 1.362(5) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.368(7) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.394(7) . ?
C18' C19' 1.364(6) . ?
C18' C20' 1.506(7) . ?
C19' H19' 0.9300 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' N2' 1.350(6) . ?
C21' O4' 1.207(5) . ?
C21' O5' 1.328(5) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C22' C23' 1.463(7) . ?
C22' O5' 1.446(5) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
N1' N2' 1.394(4) . ?
N2' H2'A 0.85(3) . ?
O2' H2'B 0.8200 . ?

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
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.8(4) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 C10 123.9(3) . . ?
C10 C5 C6 116.5(3) . . ?
C1 C6 C5 118.1(4) . . ?
C7 C6 C1 121.9(4) . . ?
C7 C6 C5 120.1(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.6(4) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 N1 128.3(3) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 N1 109.3(3) . . ?
C5 C10 C11 130.1(3) . . ?
C9 C10 C5 121.3(3) . . ?
C9 C10 C11 108.5(3) . . ?
C10 C11 H11 111.2 . . ?
C10 C11 C12 101.6(3) . . ?
C12 C11 H11 111.2 . . ?
O1 C11 C10 107.2(3) . . ?
O1 C11 H11 111.2 . . ?
O1 C11 C12 114.0(3) . . ?
C13 C12 C11 115.2(3) . . ?
N1 C12 C11 100.4(3) . . ?
N1 C12 C13 109.0(3) . . ?
O2 C12 C11 108.5(3) . . ?
O2 C12 C13 112.6(3) . . ?
O2 C12 N1 110.4(3) . . ?
C14 C13 C12 116.8(3) . . ?
O3 C13 C12 118.5(4) . . ?
O3 C13 C14 124.6(4) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 C19 118.8(4) . . ?
C19 C14 C13 120.2(3) . . ?
C16 C15 C14 120.0(4) . . ?
O1 C15 C14 123.4(4) . . ?
O1 C15 C16 116.5(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.3(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C20 120.9(5) . . ?
C19 C18 C17 117.4(4) . . ?
C19 C18 C20 121.7(4) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 C14 121.7(4) . . ?
C18 C19 H19 119.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 N2 122.0(4) . . ?
O4 C21 O5 124.7(4) . . ?
O5 C21 N2 113.2(3) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
O5 C22 H22A 109.9 . . ?
O5 C22 H22B 109.9 . . ?
O5 C22 C23 109.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 N1 C12 106.8(3) . . ?
N2 N1 C9 118.9(3) . . ?
N2 N1 C12 118.1(3) . . ?
C21 N2 N1 118.2(3) . . ?
C21 N2 H2A 119(4) . . ?
N1 N2 H2A 111(4) . . ?
C15 O1 C11 120.2(3) . . ?
C12 O2 H2B 109.5 . . ?
C21 O5 C22 115.7(3) . . ?
C2' C1' H1' 119.8 . . ?
C2' C1' C6' 120.3(5) . . ?
C6' C1' H1' 119.8 . . ?
C1' C2' H2' 119.5 . . ?
C1' C2' C3' 121.1(4) . . ?
C3' C2' H2' 119.5 . . ?
C2' C3' H3' 119.8 . . ?
C4' C3' C2' 120.4(5) . . ?
C4' C3' H3' 119.8 . . ?
C3' C4' H4' 119.7 . . ?
C3' C4' C5' 120.6(5) . . ?
C5' C4' H4' 119.7 . . ?
C4' C5' C6' 118.7(4) . . ?
C10' C5' C4' 123.8(4) . . ?
C10' C5' C6' 117.4(4) . . ?
C1' C6' C5' 118.8(4) . . ?
C1' C6' C7' 121.9(4) . . ?
C7' C6' C5' 119.3(4) . . ?
C6' C7' H7' 118.8 . . ?
C8' C7' C6' 122.3(4) . . ?
C8' C7' H7' 118.8 . . ?
C7' C8' H8' 121.3 . . ?
C7' C8' C9' 117.4(4) . . ?
C9' C8' H8' 121.3 . . ?
C8' C9' N1' 127.9(4) . . ?
C10' C9' C8' 122.7(4) . . ?
C10' C9' N1' 109.4(4) . . ?
C5' C10' C11' 130.3(4) . . ?
C9' C10' C5' 120.9(4) . . ?
C9' C10' C11' 108.8(3) . . ?
C10' C11' H11' 110.9 . . ?
C10' C11' C12' 101.3(3) . . ?
C12' C11' H11' 110.9 . . ?
O1' C11' C10' 107.6(3) . . ?
O1' C11' H11' 110.9 . . ?
O1' C11' C12' 114.7(3) . . ?
C13' C12' C11' 114.8(4) . . ?
N1' C12' C11' 100.5(3) . . ?
N1' C12' C13' 108.9(3) . . ?
O2' C12' C11' 108.0(3) . . ?
O2' C12' C13' 112.3(3) . . ?
O2' C12' N1' 111.7(3) . . ?
C14' C13' C12' 115.8(3) . . ?
O3' C13' C12' 119.2(4) . . ?
O3' C13' C14' 125.0(4) . . ?
C15' C14' C13' 120.3(4) . . ?
C15' C14' C19' 119.0(4) . . ?
C19' C14' C13' 120.7(3) . . ?
C14' C15' C16' 119.3(4) . . ?
O1' C15' C14' 124.3(4) . . ?
O1' C15' C16' 116.4(4) . . ?
C15' C16' H16' 120.1 . . ?
C17' C16' C15' 119.7(4) . . ?
C17' C16' H16' 120.1 . . ?
C16' C17' H17' 118.8 . . ?
C16' C17' C18' 122.4(4) . . ?
C18' C17' H17' 118.8 . . ?
C17' C18' C20' 120.8(5) . . ?
C19' C18' C17' 117.5(4) . . ?
C19' C18' C20' 121.7(4) . . ?
C14' C19' H19' 119.0 . . ?
C18' C19' C14' 122.1(4) . . ?
C18' C19' H19' 119.0 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O4' C21' N2' 122.8(4) . . ?
O4' C21' O5' 124.0(4) . . ?
O5' C21' N2' 113.2(3) . . ?
H22C C22' H22D 108.3 . . ?
C23' C22' H22C 109.8 . . ?
C23' C22' H22D 109.8 . . ?
O5' C22' H22C 109.8 . . ?
O5' C22' H22D 109.8 . . ?
O5' C22' C23' 109.3(4) . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C9' N1' C12' 106.4(3) . . ?
N2' N1' C9' 119.2(3) . . ?
N2' N1' C12' 118.3(3) . . ?
C21' N2' N1' 120.8(4) . . ?
C21' N2' H2'A 117(4) . . ?
N1' N2' H2'A 117(4) . . ?
C15' O1' C11' 121.1(3) . . ?
C12' O2' H2'B 109.5 . . ?
C21' O5' C22' 116.2(3) . . ?

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
O2 H2B O4' 0.82 2.08 2.814(4) 148.2 1_664
O2' H2'B O3 0.82 2.54 3.085(4) 124.6 1_546
O2' H2'B O4 0.82 2.56 3.111(5) 125.9 1_546
N2 H2A O3' 0.88(3) 2.34(3) 3.158(5) 155(5) 1_564
N2' H2'A O4 0.85(3) 2.35(4) 3.108(5) 148(5) 1_546

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
C1 C2 C3 C4 0.8(7) . . . . ?
C1 C6 C7 C8 178.6(4) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
C2 C1 C6 C7 179.8(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C3 C4 C5 C10 -179.2(4) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C7 -179.4(4) . . . . ?
C4 C5 C10 C9 -178.7(4) . . . . ?
C4 C5 C10 C11 -2.4(6) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C5 C10 C11 C12 163.0(4) . . . . ?
C5 C10 C11 O1 -77.2(5) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C5 C10 C9 2.7(5) . . . . ?
C6 C5 C10 C11 179.0(4) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 C10 1.4(6) . . . . ?
C7 C8 C9 N1 -177.1(3) . . . . ?
C8 C9 C10 C5 -3.2(6) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
C8 C9 N1 C12 -156.8(4) . . . . ?
C8 C9 N1 N2 -20.1(5) . . . . ?
C9 C10 C11 C12 -20.4(4) . . . . ?
C9 C10 C11 O1 99.4(4) . . . . ?
C9 N1 N2 C21 137.3(4) . . . . ?
C10 C5 C6 C1 179.7(3) . . . . ?
C10 C5 C6 C7 -0.7(5) . . . . ?
C10 C9 N1 C12 24.6(4) . . . . ?
C10 C9 N1 N2 161.3(3) . . . . ?
C10 C11 C12 C13 150.0(3) . . . . ?
C10 C11 C12 N1 33.1(4) . . . . ?
C10 C11 C12 O2 -82.7(4) . . . . ?
C10 C11 O1 C15 -143.5(4) . . . . ?
C11 C12 C13 C14 -21.6(5) . . . . ?
C11 C12 C13 O3 160.2(4) . . . . ?
C11 C12 N1 C9 -35.6(4) . . . . ?
C11 C12 N1 N2 -172.8(3) . . . . ?
C12 C11 O1 C15 -32.0(5) . . . . ?
C12 C13 C14 C15 3.6(6) . . . . ?
C12 C13 C14 C19 -174.0(4) . . . . ?
C12 N1 N2 C21 -90.8(5) . . . . ?
C13 C12 N1 C9 -157.0(3) . . . . ?
C13 C12 N1 N2 65.8(4) . . . . ?
C13 C14 C15 C16 -176.9(4) . . . . ?
C13 C14 C15 O1 1.2(6) . . . . ?
C13 C14 C19 C18 177.6(4) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C14 C15 O1 C11 14.3(6) . . . . ?
C15 C14 C19 C18 -0.1(6) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C16 C15 O1 C11 -167.6(4) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C16 C17 C18 C20 -179.2(6) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C19 C14 C15 C16 0.7(6) . . . . ?
C19 C14 C15 O1 178.8(4) . . . . ?
C20 C18 C19 C14 179.0(5) . . . . ?
C23 C22 O5 C21 -179.9(4) . . . . ?
N1 C9 C10 C5 175.5(3) . . . . ?
N1 C9 C10 C11 -1.5(4) . . . . ?
N1 C12 C13 C14 90.3(4) . . . . ?
N1 C12 C13 O3 -87.9(5) . . . . ?
N2 C21 O5 C22 170.3(4) . . . . ?
O1 C11 C12 C13 35.1(5) . . . . ?
O1 C11 C12 N1 -81.8(4) . . . . ?
O1 C11 C12 O2 162.4(3) . . . . ?
O1 C15 C16 C17 -179.1(5) . . . . ?
O2 C12 C13 C14 -146.8(4) . . . . ?
O2 C12 C13 O3 35.0(6) . . . . ?
O2 C12 N1 C9 78.7(4) . . . . ?
O2 C12 N1 N2 -58.4(4) . . . . ?
O3 C13 C14 C15 -178.3(4) . . . . ?
O3 C13 C14 C19 4.1(7) . . . . ?
O4 C21 N2 N1 165.2(5) . . . . ?
O4 C21 O5 C22 -12.7(7) . . . . ?
O5 C21 N2 N1 -17.7(6) . . . . ?
C1' C2' C3' C4' -0.8(7) . . . . ?
C1' C6' C7' C8' 179.4(4) . . . . ?
C2' C1' C6' C5' -0.4(6) . . . . ?
C2' C1' C6' C7' 179.5(4) . . . . ?
C2' C3' C4' C5' -0.3(7) . . . . ?
C3' C4' C5' C6' 1.0(6) . . . . ?
C3' C4' C5' C10' -178.8(4) . . . . ?
C4' C5' C6' C1' -0.6(6) . . . . ?
C4' C5' C6' C7' 179.5(4) . . . . ?
C4' C5' C10' C9' -178.1(4) . . . . ?
C4' C5' C10' C11' -1.0(7) . . . . ?
C5' C6' C7' C8' -0.7(6) . . . . ?
C5' C10' C11' C12' 161.2(4) . . . . ?
C5' C10' C11' O1' -78.2(5) . . . . ?
C6' C1' C2' C3' 1.1(7) . . . . ?
C6' C5' C10' C9' 2.1(5) . . . . ?
C6' C5' C10' C11' 179.2(4) . . . . ?
C6' C7' C8' C9' 0.7(6) . . . . ?
C7' C8' C9' C10' 0.7(6) . . . . ?
C7' C8' C9' N1' -178.7(4) . . . . ?
C8' C9' C10' C5' -2.2(6) . . . . ?
C8' C9' C10' C11' -179.8(4) . . . . ?
C8' C9' N1' C12' -156.8(4) . . . . ?
C8' C9' N1' N2' -19.8(6) . . . . ?
C9' C10' C11' C12' -21.5(4) . . . . ?
C9' C10' C11' O1' 99.2(4) . . . . ?
C9' N1' N2' C21' 127.9(5) . . . . ?
C10' C5' C6' C1' 179.2(4) . . . . ?
C10' C5' C6' C7' -0.7(5) . . . . ?
C10' C9' N1' C12' 23.7(4) . . . . ?
C10' C9' N1' N2' 160.7(4) . . . . ?
C10' C11' C12' C13' 150.3(3) . . . . ?
C10' C11' C12' N1' 33.6(4) . . . . ?
C10' C11' C12' O2' -83.5(4) . . . . ?
C10' C11' O1' C15' -134.8(4) . . . . ?
C11' C12' C13' C14' -29.8(5) . . . . ?
C11' C12' C13' O3' 151.7(4) . . . . ?
C11' C12' N1' C9' -35.5(4) . . . . ?
C11' C12' N1' N2' -173.0(3) . . . . ?
C12' C11' O1' C15' -23.0(6) . . . . ?
C12' C13' C14' C15' 12.9(6) . . . . ?
C12' C13' C14' C19' -165.5(4) . . . . ?
C12' N1' N2' C21' -100.0(5) . . . . ?
C13' C12' N1' C9' -156.5(3) . . . . ?
C13' C12' N1' N2' 66.0(4) . . . . ?
C13' C14' C15' C16' -178.9(4) . . . . ?
C13' C14' C15' O1' 0.3(7) . . . . ?
C13' C14' C19' C18' 177.9(4) . . . . ?
C14' C15' C16' C17' 0.7(7) . . . . ?
C14' C15' O1' C11' 5.3(7) . . . . ?
C15' C14' C19' C18' -0.5(6) . . . . ?
C15' C16' C17' C18' 0.1(8) . . . . ?
C16' C15' O1' C11' -175.4(4) . . . . ?
C16' C17' C18' C19' -1.1(8) . . . . ?
C16' C17' C18' C20' 177.8(5) . . . . ?
C17' C18' C19' C14' 1.2(7) . . . . ?
C19' C14' C15' C16' -0.5(6) . . . . ?
C19' C14' C15' O1' 178.7(4) . . . . ?
C20' C18' C19' C14' -177.6(5) . . . . ?
C23' C22' O5' C21' 176.2(5) . . . . ?
N1' C9' C10' C5' 177.3(3) . . . . ?
N1' C9' C10' C11' -0.3(4) . . . . ?
N1' C12' C13' C14' 81.9(4) . . . . ?
N1' C12' C13' O3' -96.5(5) . . . . ?
N2' C21' O5' C22' 175.7(4) . . . . ?
O1' C11' C12' C13' 34.7(5) . . . . ?
O1' C11' C12' N1' -81.9(4) . . . . ?
O1' C11' C12' O2' 160.9(4) . . . . ?
O1' C15' C16' C17' -178.6(5) . . . . ?
O2' C12' C13' C14' -153.8(4) . . . . ?
O2' C12' C13' O3' 27.8(6) . . . . ?
O2' C12' N1' C9' 78.9(4) . . . . ?
O2' C12' N1' N2' -58.6(4) . . . . ?
O3' C13' C14' C15' -168.8(4) . . . . ?
O3' C13' C14' C19' 12.9(7) . . . . ?
O4' C21' N2' N1' 173.5(5) . . . . ?
O4' C21' O5' C22' -5.7(7) . . . . ?
O5' C21' N2' N1' -7.8(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.200
_oxdiff_exptl_absorpt_empirical_full_min 0.793
