# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2384775'
loop_
_audit_author_name
_audit_author_address
yunfeng
;Southwest Forestry University
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H15 N O4), H2 O'
_chemical_formula_sum            'C38 H32 N2 O9'
_chemical_formula_weight         660.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8256(7)
_cell_length_b                   17.7127(12)
_cell_length_c                   18.3028(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3185.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4339
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0371 before and 0.0319 after correction.
The Ratio of minimum to maximum transmission is 0.9501.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    .
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19282
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4914
_reflns_number_total             7245
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1663 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+0.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H01I-O008
 1.88 with sigma of 0.02
 H01I-H00B
 2.1 with sigma of 0.005
3.a Free rotating group:
 O01D(H01H,H01I)
3.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00C), C00U(H00D,H00E), C014(H01A,H01B), C017(H01C,H01D)
3.c Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C015(H015),
 C016(H016), C018(H018), C019(H019), C01A(H01E), C01B(H01F), C01C(H01G)
3.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O004(H004), O005(H005), O00B(H00B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O -0.2063(3) 0.15278(15) 0.62955(17) 0.0507(7) Uani 1 1 d . . . . .
H001 H -0.252619 0.191269 0.628115 0.076 Uiso 1 1 calc R U . . .
O002 O -0.0545(3) 0.05167(15) 0.71728(17) 0.0583(8) Uani 1 1 d . . . . .
O003 O -0.0126(3) 0.23846(17) 0.53990(15) 0.0561(7) Uani 1 1 d . . . . .
O004 O 0.2884(3) 0.56031(15) 0.64326(18) 0.0541(8) Uani 1 1 d . . . . .
H004 H 0.241866 0.524247 0.630381 0.081 Uiso 1 1 calc R U . . .
O005 O 0.6146(3) 0.26725(18) 0.60724(15) 0.0627(9) Uani 1 1 d . . . . .
H005 H 0.587926 0.267245 0.564782 0.094 Uiso 1 1 calc R U . . .
N006 N -0.1559(3) 0.20651(16) 0.77336(16) 0.0412(7) Uani 1 1 d . . . . .
H006 H -0.209222 0.168042 0.775266 0.049 Uiso 1 1 calc R U . . .
N007 N 0.3386(3) 0.49897(16) 0.78420(17) 0.0418(8) Uani 1 1 d . . . . .
H007 H 0.288132 0.538567 0.786796 0.050 Uiso 1 1 calc R U . . .
O008 O 0.4654(4) 0.46524(18) 0.55035(16) 0.0683(9) Uani 1 1 d D . . . .
O009 O 0.4560(4) 0.65264(15) 0.72796(18) 0.0686(9) Uani 1 1 d . . . . .
C00A C 0.4428(4) 0.39081(19) 0.81158(19) 0.0361(8) Uani 1 1 d . . . . .
O00B O 0.1164(4) 0.44724(19) 0.6087(2) 0.0839(11) Uani 1 1 d . . . . .
H00B H 0.142890 0.424603 0.572328 0.126 Uiso 1 1 calc DR U . . .
C00C C 0.3525(4) 0.4457(2) 0.8382(2) 0.0380(8) Uani 1 1 d . . . . .
C00D C -0.0735(4) 0.2249(2) 0.7155(2) 0.0373(8) Uani 1 1 d . . . . .
C00E C -0.0020(4) 0.29026(19) 0.73153(19) 0.0381(8) Uani 1 1 d . . . . .
C00F C 0.0205(4) 0.1960(2) 0.5888(2) 0.0403(9) Uani 1 1 d . . . . .
C00G C 0.1359(4) 0.0968(2) 0.64665(19) 0.0381(8) Uani 1 1 d . . . . .
C00H C 0.4853(4) 0.41317(19) 0.73985(19) 0.0352(8) Uani 1 1 d . . . . .
C00I C -0.1402(4) 0.2588(2) 0.8272(2) 0.0382(8) Uani 1 1 d . . . . .
C00J C -0.0730(3) 0.1711(2) 0.6519(2) 0.0380(8) Uani 1 1 d . . . . .
C00K C 0.1501(4) 0.1542(2) 0.59588(19) 0.0383(8) Uani 1 1 d . . . . .
C00L C -0.0022(4) 0.09795(19) 0.6783(2) 0.0396(8) Uani 1 1 d . . . . .
C00M C 0.5848(4) 0.3689(2) 0.6947(2) 0.0435(9) Uani 1 1 d . . . . .
H00A H 0.654039 0.347738 0.726461 0.052 Uiso 1 1 calc R U . . .
H00C H 0.629529 0.402604 0.660514 0.052 Uiso 1 1 calc R U . . .
C00N C -0.0451(4) 0.3122(2) 0.8031(2) 0.0406(9) Uani 1 1 d . . . . .
C00O C 0.4176(3) 0.4792(2) 0.7255(2) 0.0363(8) Uani 1 1 d . . . . .
C00P C 0.6400(4) 0.5433(2) 0.6026(2) 0.0442(9) Uani 1 1 d . . . . .
C00Q C 0.4196(4) 0.5350(2) 0.6624(2) 0.0383(8) Uani 1 1 d . . . . .
C00R C 0.6359(4) 0.6014(2) 0.6540(2) 0.0455(9) Uani 1 1 d . . . . .
C00S C 0.2717(4) 0.1653(2) 0.5590(2) 0.0488(10) Uani 1 1 d . . . . .
H00S H 0.282047 0.204278 0.525444 0.059 Uiso 1 1 calc R U . . .
C00T C 0.5006(4) 0.6047(2) 0.6876(2) 0.0442(9) Uani 1 1 d . . . . .
C00U C 0.5167(4) 0.3055(2) 0.6526(2) 0.0472(9) Uani 1 1 d . . . . .
H00D H 0.476504 0.269929 0.686614 0.057 Uiso 1 1 calc R U . . .
H00E H 0.444518 0.326035 0.622408 0.057 Uiso 1 1 calc R U . . .
C00V C 0.5048(4) 0.5070(2) 0.5982(2) 0.0429(9) Uani 1 1 d . . . . .
C00W C -0.2002(4) 0.2634(2) 0.8966(2) 0.0491(10) Uani 1 1 d . . . . .
H00W H -0.262578 0.227470 0.912583 0.059 Uiso 1 1 calc R U . . .
C00X C 0.2412(4) 0.0468(2) 0.6607(2) 0.0510(10) Uani 1 1 d . . . . .
H00X H 0.231077 0.007476 0.693998 0.061 Uiso 1 1 calc R U . . .
C00Y C -0.0111(5) 0.3725(2) 0.8488(2) 0.0551(11) Uani 1 1 d . . . . .
H00Y H 0.051294 0.408896 0.833891 0.066 Uiso 1 1 calc R U . . .
C00Z C 0.3333(5) 0.3832(3) 0.9512(2) 0.0602(12) Uani 1 1 d . . . . .
H00Z H 0.298427 0.379825 0.998316 0.072 Uiso 1 1 calc R U . . .
C010 C 0.3618(4) 0.0576(3) 0.6233(3) 0.0596(12) Uani 1 1 d . . . . .
H010 H 0.434187 0.024802 0.631385 0.071 Uiso 1 1 calc R U . . .
C011 C 0.2974(4) 0.4434(2) 0.9082(2) 0.0509(10) Uani 1 1 d . . . . .
H011 H 0.239065 0.480948 0.925023 0.061 Uiso 1 1 calc R U . . .
C012 C 0.3769(4) 0.1160(3) 0.5743(3) 0.0591(12) Uani 1 1 d . . . . .
H012 H 0.460076 0.122476 0.550908 0.071 Uiso 1 1 calc R U . . .
C013 C 0.4767(5) 0.3298(2) 0.8567(2) 0.0530(11) Uani 1 1 d . . . . .
H013 H 0.535294 0.292061 0.840575 0.064 Uiso 1 1 calc R U . . .
C014 C 0.0972(4) 0.3355(2) 0.6867(2) 0.0470(10) Uani 1 1 d . . . . .
H01A H 0.139432 0.303093 0.650542 0.056 Uiso 1 1 calc R U . . .
H01B H 0.168342 0.355120 0.718242 0.056 Uiso 1 1 calc R U . . .
C015 C -0.1630(5) 0.3232(3) 0.9399(2) 0.0597(12) Uani 1 1 d . . . . .
H015 H -0.200111 0.327665 0.986421 0.072 Uiso 1 1 calc R U . . .
C016 C -0.0716(6) 0.3768(3) 0.9157(3) 0.0650(13) Uani 1 1 d . . . . .
H016 H -0.050492 0.417233 0.946106 0.078 Uiso 1 1 calc R U . . .
C017 C 0.0259(5) 0.4006(2) 0.6487(3) 0.0645(13) Uani 1 1 d . . . . .
H01C H -0.042258 0.380453 0.615657 0.077 Uiso 1 1 calc R U . . .
H01D H -0.020726 0.431006 0.684986 0.077 Uiso 1 1 calc R U . . .
C018 C 0.7576(5) 0.5277(3) 0.5638(3) 0.0676(14) Uani 1 1 d . . . . .
H018 H 0.761125 0.488486 0.530108 0.081 Uiso 1 1 calc R U . . .
C019 C 0.4201(5) 0.3271(3) 0.9262(2) 0.0636(13) Uani 1 1 d . . . . .
H019 H 0.441026 0.286770 0.956722 0.076 Uiso 1 1 calc R U . . .
C01A C 0.7497(5) 0.6461(3) 0.6662(3) 0.0701(14) Uani 1 1 d . . . . .
H01E H 0.747343 0.685115 0.700164 0.084 Uiso 1 1 calc R U . . .
C01B C 0.8692(5) 0.5728(4) 0.5771(4) 0.090(2) Uani 1 1 d . . . . .
H01F H 0.949636 0.563825 0.551797 0.108 Uiso 1 1 calc R U . . .
C01C C 0.8641(6) 0.6315(4) 0.6275(3) 0.0881(19) Uani 1 1 d . . . . .
H01G H 0.940873 0.661312 0.634787 0.106 Uiso 1 1 calc R U . . .
O01D O 0.2492(8) 0.3751(4) 0.5153(3) 0.161(2) Uani 1 1 d G . . . .
H01H H 0.241449 0.355820 0.472950 0.241 Uiso 1 1 d G U . . .
H01I H 0.320422 0.402118 0.512768 0.241 Uiso 1 1 d DG 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
O001 H001 0.8200 . ?
O001 C00J 1.410(4) . ?
O002 C00L 1.202(4) . ?
O003 C00F 1.214(4) . ?
O004 H004 0.8200 . ?
O004 C00Q 1.410(4) . ?
O005 H005 0.8200 . ?
O005 C00U 1.441(4) . ?
N006 H006 0.8600 . ?
N006 C00D 1.373(4) . ?
N006 C00I 1.361(4) . ?
N007 H007 0.8600 . ?
N007 C00C 1.373(4) . ?
N007 C00O 1.371(4) . ?
O008 C00V 1.210(5) . ?
O009 C00T 1.208(4) . ?
C00A C00C 1.404(5) . ?
C00A C00H 1.433(5) . ?
C00A C013 1.401(5) . ?
O00B H00B 0.8200 . ?
O00B C017 1.418(5) . ?
C00C C011 1.391(5) . ?
C00D C00E 1.386(5) . ?
C00D C00J 1.504(5) . ?
C00E C00N 1.430(5) . ?
C00E C014 1.505(5) . ?
C00F C00J 1.540(5) . ?
C00F C00K 1.478(5) . ?
C00G C00K 1.384(5) . ?
C00G C00L 1.476(5) . ?
C00G C00X 1.387(5) . ?
C00H C00M 1.501(5) . ?
C00H C00O 1.371(5) . ?
C00I C00N 1.401(5) . ?
C00I C00W 1.402(5) . ?
C00J C00L 1.548(5) . ?
C00K C00S 1.386(5) . ?
C00M H00A 0.9700 . ?
C00M H00C 0.9700 . ?
C00M C00U 1.516(5) . ?
C00N C00Y 1.398(5) . ?
C00O C00Q 1.521(5) . ?
C00P C00R 1.395(6) . ?
C00P C00V 1.477(6) . ?
C00P C018 1.384(6) . ?
C00Q C00T 1.540(5) . ?
C00Q C00V 1.526(5) . ?
C00R C00T 1.465(6) . ?
C00R C01A 1.388(6) . ?
C00S H00S 0.9300 . ?
C00S C012 1.381(6) . ?
C00U H00D 0.9700 . ?
C00U H00E 0.9700 . ?
C00W H00W 0.9300 . ?
C00W C015 1.372(6) . ?
C00X H00X 0.9300 . ?
C00X C010 1.382(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C016 1.364(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.372(6) . ?
C00Z C019 1.387(7) . ?
C010 H010 0.9300 . ?
C010 C012 1.378(6) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C019 1.389(6) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C014 C017 1.518(6) . ?
C015 H015 0.9300 . ?
C015 C016 1.380(7) . ?
C016 H016 0.9300 . ?
C017 H01C 0.9700 . ?
C017 H01D 0.9700 . ?
C018 H018 0.9300 . ?
C018 C01B 1.378(8) . ?
C019 H019 0.9300 . ?
C01A H01E 0.9300 . ?
C01A C01C 1.354(8) . ?
C01B H01F 0.9300 . ?
C01B C01C 1.391(8) . ?
C01C H01G 0.9300 . ?
O01D H01H 0.8497 . ?
O01D H01I 0.8492 . ?

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
C00J O001 H001 109.5 . . ?
C00Q O004 H004 109.5 . . ?
C00U O005 H005 109.5 . . ?
C00D N006 H006 125.3 . . ?
C00I N006 H006 125.3 . . ?
C00I N006 C00D 109.3(3) . . ?
C00C N007 H007 125.3 . . ?
C00O N007 H007 125.3 . . ?
C00O N007 C00C 109.4(3) . . ?
C00C C00A C00H 108.1(3) . . ?
C013 C00A C00C 118.7(3) . . ?
C013 C00A C00H 133.2(4) . . ?
C017 O00B H00B 109.5 . . ?
N007 C00C C00A 106.8(3) . . ?
N007 C00C C011 130.1(4) . . ?
C011 C00C C00A 123.0(3) . . ?
N006 C00D C00E 109.5(3) . . ?
N006 C00D C00J 116.7(3) . . ?
C00E C00D C00J 133.8(3) . . ?
C00D C00E C00N 105.7(3) . . ?
C00D C00E C014 131.1(3) . . ?
C00N C00E C014 123.1(3) . . ?
O003 C00F C00J 124.8(3) . . ?
O003 C00F C00K 127.2(4) . . ?
C00K C00F C00J 107.7(3) . . ?
C00K C00G C00L 110.3(3) . . ?
C00K C00G C00X 121.3(4) . . ?
C00X C00G C00L 128.4(4) . . ?
C00A C00H C00M 123.3(3) . . ?
C00O C00H C00A 105.6(3) . . ?
C00O C00H C00M 131.0(3) . . ?
N006 C00I C00N 107.8(3) . . ?
N006 C00I C00W 130.4(4) . . ?
C00N C00I C00W 121.8(4) . . ?
O001 C00J C00D 111.6(3) . . ?
O001 C00J C00F 113.7(3) . . ?
O001 C00J C00L 108.4(3) . . ?
C00D C00J C00F 113.6(3) . . ?
C00D C00J C00L 106.9(3) . . ?
C00F C00J C00L 101.9(3) . . ?
C00G C00K C00F 109.9(3) . . ?
C00G C00K C00S 121.2(4) . . ?
C00S C00K C00F 129.0(4) . . ?
O002 C00L C00G 128.1(4) . . ?
O002 C00L C00J 124.3(3) . . ?
C00G C00L C00J 107.6(3) . . ?
C00H C00M H00A 109.2 . . ?
C00H C00M H00C 109.2 . . ?
C00H C00M C00U 112.2(3) . . ?
H00A C00M H00C 107.9 . . ?
C00U C00M H00A 109.2 . . ?
C00U C00M H00C 109.2 . . ?
C00I C00N C00E 107.6(3) . . ?
C00Y C00N C00E 133.2(4) . . ?
C00Y C00N C00I 119.2(4) . . ?
N007 C00O C00H 110.1(3) . . ?
N007 C00O C00Q 115.9(3) . . ?
C00H C00O C00Q 133.9(3) . . ?
C00R C00P C00V 109.4(3) . . ?
C018 C00P C00R 121.1(4) . . ?
C018 C00P C00V 129.5(4) . . ?
O004 C00Q C00O 112.5(3) . . ?
O004 C00Q C00T 107.0(3) . . ?
O004 C00Q C00V 114.5(3) . . ?
C00O C00Q C00T 107.5(3) . . ?
C00O C00Q C00V 112.4(3) . . ?
C00V C00Q C00T 102.0(3) . . ?
C00P C00R C00T 109.8(3) . . ?
C01A C00R C00P 120.4(4) . . ?
C01A C00R C00T 129.8(4) . . ?
C00K C00S H00S 121.4 . . ?
C012 C00S C00K 117.2(4) . . ?
C012 C00S H00S 121.4 . . ?
O009 C00T C00Q 124.0(4) . . ?
O009 C00T C00R 127.9(4) . . ?
C00R C00T C00Q 108.1(3) . . ?
O005 C00U C00M 110.3(3) . . ?
O005 C00U H00D 109.6 . . ?
O005 C00U H00E 109.6 . . ?
C00M C00U H00D 109.6 . . ?
C00M C00U H00E 109.6 . . ?
H00D C00U H00E 108.1 . . ?
O008 C00V C00P 126.4(4) . . ?
O008 C00V C00Q 125.4(4) . . ?
C00P C00V C00Q 108.0(3) . . ?
C00I C00W H00W 121.5 . . ?
C015 C00W C00I 117.1(4) . . ?
C015 C00W H00W 121.5 . . ?
C00G C00X H00X 121.3 . . ?
C010 C00X C00G 117.3(4) . . ?
C010 C00X H00X 121.3 . . ?
C00N C00Y H00Y 120.8 . . ?
C016 C00Y C00N 118.4(4) . . ?
C016 C00Y H00Y 120.8 . . ?
C011 C00Z H00Z 119.1 . . ?
C011 C00Z C019 121.7(4) . . ?
C019 C00Z H00Z 119.1 . . ?
C00X C010 H010 119.4 . . ?
C012 C010 C00X 121.3(4) . . ?
C012 C010 H010 119.4 . . ?
C00C C011 H011 121.6 . . ?
C00Z C011 C00C 116.8(4) . . ?
C00Z C011 H011 121.6 . . ?
C00S C012 H012 119.1 . . ?
C010 C012 C00S 121.7(4) . . ?
C010 C012 H012 119.1 . . ?
C00A C013 H013 120.9 . . ?
C019 C013 C00A 118.1(4) . . ?
C019 C013 H013 120.9 . . ?
C00E C014 H01A 109.5 . . ?
C00E C014 H01B 109.5 . . ?
C00E C014 C017 110.8(3) . . ?
H01A C014 H01B 108.1 . . ?
C017 C014 H01A 109.5 . . ?
C017 C014 H01B 109.5 . . ?
C00W C015 H015 119.3 . . ?
C00W C015 C016 121.3(4) . . ?
C016 C015 H015 119.3 . . ?
C00Y C016 C015 122.2(4) . . ?
C00Y C016 H016 118.9 . . ?
C015 C016 H016 118.9 . . ?
O00B C017 C014 112.9(4) . . ?
O00B C017 H01C 109.0 . . ?
O00B C017 H01D 109.0 . . ?
C014 C017 H01C 109.0 . . ?
C014 C017 H01D 109.0 . . ?
H01C C017 H01D 107.8 . . ?
C00P C018 H018 121.4 . . ?
C01B C018 C00P 117.3(5) . . ?
C01B C018 H018 121.4 . . ?
C00Z C019 H019 119.2 . . ?
C013 C019 C00Z 121.6(4) . . ?
C013 C019 H019 119.2 . . ?
C00R C01A H01E 120.8 . . ?
C01C C01A C00R 118.4(5) . . ?
C01C C01A H01E 120.8 . . ?
C018 C01B H01F 119.3 . . ?
C018 C01B C01C 121.5(5) . . ?
C01C C01B H01F 119.3 . . ?
C01A C01C C01B 121.3(5) . . ?
C01A C01C H01G 119.4 . . ?
C01B C01C H01G 119.4 . . ?
H01H O01D H01I 104.6 . . ?

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
O001 C00J C00L O002 -44.4(5) . . . . ?
O001 C00J C00L C00G 135.2(3) . . . . ?
O003 C00F C00J O001 42.9(5) . . . . ?
O003 C00F C00J C00D -86.1(5) . . . . ?
O003 C00F C00J C00L 159.3(4) . . . . ?
O003 C00F C00K C00G -163.5(4) . . . . ?
O003 C00F C00K C00S 15.5(7) . . . . ?
O004 C00Q C00T O009 44.4(5) . . . . ?
O004 C00Q C00T C00R -135.5(3) . . . . ?
O004 C00Q C00V O008 -45.7(5) . . . . ?
O004 C00Q C00V C00P 131.2(3) . . . . ?
N006 C00D C00E C00N -0.3(4) . . . . ?
N006 C00D C00E C014 -177.7(4) . . . . ?
N006 C00D C00J O001 49.1(4) . . . . ?
N006 C00D C00J C00F 179.3(3) . . . . ?
N006 C00D C00J C00L -69.2(4) . . . . ?
N006 C00I C00N C00E -0.3(4) . . . . ?
N006 C00I C00N C00Y 179.8(3) . . . . ?
N006 C00I C00W C015 179.4(4) . . . . ?
N007 C00C C011 C00Z -178.1(4) . . . . ?
N007 C00O C00Q O004 -46.5(4) . . . . ?
N007 C00O C00Q C00T 71.1(4) . . . . ?
N007 C00O C00Q C00V -177.5(3) . . . . ?
C00A C00C C011 C00Z -1.2(6) . . . . ?
C00A C00H C00M C00U 84.4(4) . . . . ?
C00A C00H C00O N007 1.0(4) . . . . ?
C00A C00H C00O C00Q 176.3(4) . . . . ?
C00A C013 C019 C00Z -0.5(7) . . . . ?
C00C N007 C00O C00H -0.4(4) . . . . ?
C00C N007 C00O C00Q -176.7(3) . . . . ?
C00C C00A C00H C00M 178.7(3) . . . . ?
C00C C00A C00H C00O -1.2(4) . . . . ?
C00C C00A C013 C019 -0.8(6) . . . . ?
C00D N006 C00I C00N 0.1(4) . . . . ?
C00D N006 C00I C00W -178.7(4) . . . . ?
C00D C00E C00N C00I 0.4(4) . . . . ?
C00D C00E C00N C00Y -179.7(4) . . . . ?
C00D C00E C014 C017 95.7(5) . . . . ?
C00D C00J C00L O002 75.9(4) . . . . ?
C00D C00J C00L C00G -104.4(3) . . . . ?
C00E C00D C00J O001 -134.4(4) . . . . ?
C00E C00D C00J C00F -4.3(6) . . . . ?
C00E C00D C00J C00L 107.3(4) . . . . ?
C00E C00N C00Y C016 -179.5(4) . . . . ?
C00E C014 C017 O00B 177.0(4) . . . . ?
C00F C00J C00L O002 -164.6(4) . . . . ?
C00F C00J C00L C00G 15.0(3) . . . . ?
C00F C00K C00S C012 -177.8(4) . . . . ?
C00G C00K C00S C012 1.0(6) . . . . ?
C00G C00X C010 C012 0.3(6) . . . . ?
C00H C00A C00C N007 1.0(4) . . . . ?
C00H C00A C00C C011 -176.5(4) . . . . ?
C00H C00A C013 C019 176.9(4) . . . . ?
C00H C00M C00U O005 177.0(3) . . . . ?
C00H C00O C00Q O004 138.4(4) . . . . ?
C00H C00O C00Q C00T -104.1(5) . . . . ?
C00H C00O C00Q C00V 7.4(6) . . . . ?
C00I N006 C00D C00E 0.1(4) . . . . ?
C00I N006 C00D C00J 177.3(3) . . . . ?
C00I C00N C00Y C016 0.4(6) . . . . ?
C00I C00W C015 C016 0.7(7) . . . . ?
C00J C00D C00E C00N -176.9(4) . . . . ?
C00J C00D C00E C014 5.6(7) . . . . ?
C00J C00F C00K C00G 11.6(4) . . . . ?
C00J C00F C00K C00S -169.4(4) . . . . ?
C00K C00F C00J O001 -132.3(3) . . . . ?
C00K C00F C00J C00D 98.6(3) . . . . ?
C00K C00F C00J C00L -15.9(3) . . . . ?
C00K C00G C00L O002 170.6(4) . . . . ?
C00K C00G C00L C00J -9.0(4) . . . . ?
C00K C00G C00X C010 1.5(6) . . . . ?
C00K C00S C012 C010 0.8(6) . . . . ?
C00L C00G C00K C00F -1.6(4) . . . . ?
C00L C00G C00K C00S 179.3(3) . . . . ?
C00L C00G C00X C010 179.6(4) . . . . ?
C00M C00H C00O N007 -178.9(4) . . . . ?
C00M C00H C00O C00Q -3.5(7) . . . . ?
C00N C00E C014 C017 -81.4(5) . . . . ?
C00N C00I C00W C015 0.7(6) . . . . ?
C00N C00Y C016 C015 1.0(7) . . . . ?
C00O N007 C00C C00A -0.4(4) . . . . ?
C00O N007 C00C C011 176.9(4) . . . . ?
C00O C00H C00M C00U -95.8(5) . . . . ?
C00O C00Q C00T O009 -76.7(4) . . . . ?
C00O C00Q C00T C00R 103.4(3) . . . . ?
C00O C00Q C00V O008 84.3(5) . . . . ?
C00O C00Q C00V C00P -98.8(3) . . . . ?
C00P C00R C00T O009 -171.1(4) . . . . ?
C00P C00R C00T C00Q 8.7(4) . . . . ?
C00P C00R C01A C01C -0.5(7) . . . . ?
C00P C018 C01B C01C 0.1(7) . . . . ?
C00R C00P C00V O008 164.9(4) . . . . ?
C00R C00P C00V C00Q -11.9(4) . . . . ?
C00R C00P C018 C01B -1.1(6) . . . . ?
C00R C01A C01C C01B -0.6(8) . . . . ?
C00T C00Q C00V O008 -160.8(4) . . . . ?
C00T C00Q C00V C00P 16.1(4) . . . . ?
C00T C00R C01A C01C -179.7(4) . . . . ?
C00V C00P C00R C00T 1.9(4) . . . . ?
C00V C00P C00R C01A -177.5(4) . . . . ?
C00V C00P C018 C01B 177.5(4) . . . . ?
C00V C00Q C00T O009 164.8(4) . . . . ?
C00V C00Q C00T C00R -15.0(4) . . . . ?
C00W C00I C00N C00E 178.7(3) . . . . ?
C00W C00I C00N C00Y -1.2(6) . . . . ?
C00W C015 C016 C00Y -1.6(8) . . . . ?
C00X C00G C00K C00F 176.8(3) . . . . ?
C00X C00G C00K C00S -2.3(6) . . . . ?
C00X C00G C00L O002 -7.6(6) . . . . ?
C00X C00G C00L C00J 172.8(4) . . . . ?
C00X C010 C012 C00S -1.5(7) . . . . ?
C011 C00Z C019 C013 0.9(7) . . . . ?
C013 C00A C00C N007 179.2(3) . . . . ?
C013 C00A C00C C011 1.7(6) . . . . ?
C013 C00A C00H C00M 0.8(6) . . . . ?
C013 C00A C00H C00O -179.0(4) . . . . ?
C014 C00E C00N C00I 178.1(3) . . . . ?
C014 C00E C00N C00Y -2.0(7) . . . . ?
C018 C00P C00R C00T -179.2(4) . . . . ?
C018 C00P C00R C01A 1.4(6) . . . . ?
C018 C00P C00V O008 -13.8(7) . . . . ?
C018 C00P C00V C00Q 169.4(4) . . . . ?
C018 C01B C01C C01A 0.8(8) . . . . ?
C019 C00Z C011 C00C -0.1(7) . . . . ?
C01A C00R C00T O009 8.2(7) . . . . ?
C01A C00R C00T C00Q -171.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2384776'
loop_
_audit_author_name
_audit_author_address
yunfeng
;Southwest Forestry University
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_audit_creation_date             2022-03-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 N O2'
_chemical_formula_sum            'C17 H15 N O2'
_chemical_formula_weight         265.30
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.269(5)
_cell_length_b                   10.765(3)
_cell_length_c                   16.567(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2723.0(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7615.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15523
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.658
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.826
_reflns_number_gt                3340
_reflns_number_total             5800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 1092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.102
_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)+(0.0861P)²+0.4870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00U(H00C,H00D), C00V(H00G,H00K), C014(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), C008(H008), C00C(H00E), C00D(H00F), C00H(H00H),
 C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00Q(H00Q), C00T(H00T),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013)
2.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.2600(3) 0.7034(4) 0.5851(3) 0.0609(13) Uani 1 1 d . . . . .
H001 H 0.232478 0.654321 0.556974 0.091 Uiso 1 1 calc R U . . .
O002 O 0.4953(3) 0.3257(4) 0.4110(3) 0.0627(13) Uani 1 1 d . . . . .
H002 H 0.518323 0.377889 0.440198 0.094 Uiso 1 1 calc R U . . .
O003 O 0.1964(3) 0.5303(4) 0.4772(3) 0.0616(13) Uani 1 1 d . . . . .
O004 O 0.5579(3) 0.5022(4) 0.5206(3) 0.0634(13) Uani 1 1 d . . . . .
N005 N 0.4006(3) 0.5452(4) 0.3702(3) 0.0463(12) Uani 1 1 d . . . . .
H005 H 0.413170 0.469577 0.358267 0.056 Uiso 1 1 calc R U . . .
N006 N 0.3543(3) 0.4839(4) 0.6283(3) 0.0461(12) Uani 1 1 d . . . . .
H006 H 0.341924 0.559413 0.640666 0.055 Uiso 1 1 calc R U . . .
C007 C 0.3025(4) 0.3824(5) 0.6410(4) 0.0408(14) Uani 1 1 d . . . . .
C008 C 0.2209(4) 0.2753(6) 0.4403(4) 0.0424(16) Uani 1 1 d . . . . .
H008 H 0.203087 0.290571 0.493077 0.051 Uiso 1 1 calc R U . . .
C009 C 0.5037(4) 0.6563(5) 0.6074(4) 0.0404(14) Uani 1 1 d . . . . .
C00A C 0.4081(4) 0.7539(5) 0.3821(4) 0.0397(15) Uani 1 1 d . . . . .
C00B C 0.3474(4) 0.2755(5) 0.6155(4) 0.0432(16) Uani 1 1 d . . . . .
C00C C 0.5343(4) 0.8728(6) 0.5922(4) 0.0525(17) Uani 1 1 d . . . . .
H00E H 0.552654 0.938536 0.559957 0.063 Uiso 1 1 calc R U . . .
C00D C 0.3075(5) 0.1596(6) 0.6261(4) 0.0553(19) Uani 1 1 d . . . . .
H00F H 0.336601 0.087384 0.610927 0.066 Uiso 1 1 calc R U . . .
C00E C 0.3267(4) 0.7150(5) 0.4155(4) 0.0445(15) Uani 1 1 d . . . . .
C00F C 0.2541(4) 0.4979(6) 0.4285(4) 0.0446(15) Uani 1 1 d . . . . .
C00G C 0.3234(3) 0.5869(5) 0.4065(3) 0.0418(13) Uani 1 1 d . . . . .
C00H C 0.5371(4) 0.6528(7) 0.3234(4) 0.0522(17) Uani 1 1 d . . . . .
H00H H 0.566354 0.581667 0.306327 0.063 Uiso 1 1 calc R U . . .
C00I C 0.5321(4) 0.7560(6) 0.5607(4) 0.0447(16) Uani 1 1 d . . . . .
H00I H 0.549716 0.742694 0.507699 0.054 Uiso 1 1 calc R U . . .
C00J C 0.4796(5) 0.6794(6) 0.6875(4) 0.0556(18) Uani 1 1 d . . . . .
H00J H 0.461462 0.614110 0.720155 0.067 Uiso 1 1 calc R U . . .
C00K C 0.5010(4) 0.5322(6) 0.5704(4) 0.0448(15) Uani 1 1 d . . . . .
C00L C 0.4826(5) 0.7968(7) 0.7179(5) 0.064(2) Uani 1 1 d . . . . .
H00L H 0.466181 0.810887 0.771217 0.076 Uiso 1 1 calc R U . . .
C00M C 0.5739(5) 0.7671(7) 0.3167(5) 0.059(2) Uani 1 1 d . . . . .
H00M H 0.630411 0.772842 0.295971 0.071 Uiso 1 1 calc R U . . .
C00N C 0.4313(3) 0.4424(5) 0.5914(4) 0.0425(14) Uani 1 1 d . . . . .
C00O C 0.4301(4) 0.3151(5) 0.5825(4) 0.0430(14) Uani 1 1 d . . . . .
C00P C 0.2705(5) 0.8147(6) 0.5435(5) 0.0591(19) Uani 1 1 d . . . . .
H00A H 0.328367 0.847879 0.554541 0.071 Uiso 1 1 calc R U . . .
H00B H 0.227736 0.874315 0.562793 0.071 Uiso 1 1 calc R U . . .
C00Q C 0.2193(4) 0.3775(7) 0.6737(4) 0.0551(18) Uani 1 1 d . . . . .
H00Q H 0.189797 0.449150 0.689240 0.066 Uiso 1 1 calc R U . . .
C00R C 0.4528(4) 0.6469(5) 0.3573(4) 0.0446(15) Uani 1 1 d . . . . .
C00S C 0.2511(4) 0.3740(5) 0.3933(4) 0.0412(14) Uani 1 1 d . . . . .
C00T C 0.5099(4) 0.8955(7) 0.6706(5) 0.0626(19) Uani 1 1 d . . . . .
H00T H 0.511584 0.975658 0.691497 0.075 Uiso 1 1 calc R U . . .
C00U C 0.2595(4) 0.7978(6) 0.4524(5) 0.0538(17) Uani 1 1 d . . . . .
H00C H 0.201898 0.763635 0.441844 0.065 Uiso 1 1 calc R U . . .
H00D H 0.262566 0.878633 0.426648 0.065 Uiso 1 1 calc R U . . .
C00V C 0.4958(5) 0.2332(6) 0.5463(5) 0.0568(19) Uani 1 1 d . . . . .
H00G H 0.493019 0.152861 0.572804 0.068 Uiso 1 1 calc R U . . .
H00K H 0.553456 0.267638 0.556258 0.068 Uiso 1 1 calc R U . . .
C00W C 0.2747(4) 0.3467(6) 0.3139(4) 0.0557(18) Uani 1 1 d . . . . .
H00W H 0.293822 0.410412 0.280399 0.067 Uiso 1 1 calc R U . . .
C00X C 0.2169(4) 0.1581(6) 0.4113(5) 0.0531(17) Uani 1 1 d . . . . .
H00X H 0.197414 0.094236 0.444604 0.064 Uiso 1 1 calc R U . . .
C00Y C 0.2266(6) 0.1534(7) 0.6586(5) 0.067(2) Uani 1 1 d . . . . .
H00Y H 0.199946 0.076346 0.665263 0.080 Uiso 1 1 calc R U . . .
C00Z C 0.5319(5) 0.8751(7) 0.3390(5) 0.062(2) Uani 1 1 d . . . . .
H00Z H 0.559584 0.951310 0.331751 0.074 Uiso 1 1 calc R U . . .
C010 C 0.4476(5) 0.8707(6) 0.3728(4) 0.0543(18) Uani 1 1 d . . . . .
H010 H 0.418846 0.942976 0.388465 0.065 Uiso 1 1 calc R U . . .
C011 C 0.1820(6) 0.2614(8) 0.6824(5) 0.070(2) Uani 1 1 d . . . . .
H011 H 0.126177 0.254608 0.704423 0.084 Uiso 1 1 calc R U . . .
C012 C 0.2414(5) 0.1321(7) 0.3329(5) 0.062(2) Uani 1 1 d . . . . .
H012 H 0.238534 0.051362 0.313037 0.075 Uiso 1 1 calc R U . . .
C013 C 0.2703(6) 0.2285(7) 0.2844(5) 0.069(2) Uani 1 1 d . . . . .
H013 H 0.286876 0.212552 0.231425 0.083 Uiso 1 1 calc R U . . .
C014 C 0.4840(5) 0.2142(7) 0.4545(5) 0.060(2) Uani 1 1 d . . . . .
H01A H 0.526200 0.153410 0.435698 0.072 Uiso 1 1 calc R U . . .
H01B H 0.425858 0.181712 0.444134 0.072 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
O001 H001 0.8200 . ?
O001 C00P 1.391(9) . ?
O002 H002 0.8200 . ?
O002 C014 1.411(9) . ?
O003 C00F 1.244(7) . ?
O004 C00K 1.241(7) . ?
N005 H005 0.8600 . ?
N005 C00G 1.397(7) . ?
N005 C00R 1.370(7) . ?
N006 H006 0.8600 . ?
N006 C007 1.366(7) . ?
N006 C00N 1.398(7) . ?
C007 C00B 1.404(8) . ?
C007 C00Q 1.381(9) . ?
C008 H008 0.9300 . ?
C008 C00S 1.396(9) . ?
C008 C00X 1.351(9) . ?
C009 C00I 1.391(9) . ?
C009 C00J 1.400(9) . ?
C009 C00K 1.470(8) . ?
C00A C00E 1.424(9) . ?
C00A C00R 1.401(8) . ?
C00A C010 1.403(8) . ?
C00B C00D 1.400(8) . ?
C00B C00O 1.439(9) . ?
C00C H00E 0.9300 . ?
C00C C00I 1.362(8) . ?
C00C C00T 1.373(10) . ?
C00D H00F 0.9300 . ?
C00D C00Y 1.349(11) . ?
C00E C00G 1.389(8) . ?
C00E C00U 1.490(9) . ?
C00F C00G 1.473(8) . ?
C00F C00S 1.457(8) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.357(10) . ?
C00H C00R 1.407(9) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00L 1.361(10) . ?
C00K C00N 1.479(8) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.384(11) . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.379(10) . ?
C00N C00O 1.378(8) . ?
C00O C00V 1.464(9) . ?
C00P H00A 0.9700 . ?
C00P H00B 0.9700 . ?
C00P C00U 1.529(10) . ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.381(10) . ?
C00S C00W 1.394(9) . ?
C00T H00T 0.9300 . ?
C00U H00C 0.9700 . ?
C00U H00D 0.9700 . ?
C00V H00G 0.9700 . ?
C00V H00K 0.9700 . ?
C00V C014 1.545(11) . ?
C00W H00W 0.9300 . ?
C00W C013 1.365(10) . ?
C00X H00X 0.9300 . ?
C00X C012 1.381(10) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.404(12) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.405(10) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.384(11) . ?
C013 H013 0.9300 . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?

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
C00P O001 H001 109.5 . . ?
C014 O002 H002 109.5 . . ?
C00G N005 H005 126.2 . . ?
C00R N005 H005 126.2 . . ?
C00R N005 C00G 107.6(5) . . ?
C007 N006 H006 126.3 . . ?
C007 N006 C00N 107.4(5) . . ?
C00N N006 H006 126.3 . . ?
N006 C007 C00B 108.9(5) . . ?
N006 C007 C00Q 128.6(6) . . ?
C00Q C007 C00B 122.4(5) . . ?
C00S C008 H008 119.1 . . ?
C00X C008 H008 119.1 . . ?
C00X C008 C00S 121.8(7) . . ?
C00I C009 C00J 118.1(6) . . ?
C00I C009 C00K 118.5(6) . . ?
C00J C009 C00K 123.3(5) . . ?
C00R C00A C00E 107.3(5) . . ?
C00R C00A C010 119.7(6) . . ?
C010 C00A C00E 133.0(6) . . ?
C007 C00B C00O 107.5(5) . . ?
C00D C00B C007 118.6(6) . . ?
C00D C00B C00O 133.9(6) . . ?
C00I C00C H00E 119.3 . . ?
C00I C00C C00T 121.3(6) . . ?
C00T C00C H00E 119.3 . . ?
C00B C00D H00F 120.2 . . ?
C00Y C00D C00B 119.6(7) . . ?
C00Y C00D H00F 120.2 . . ?
C00A C00E C00U 125.8(6) . . ?
C00G C00E C00A 106.3(5) . . ?
C00G C00E C00U 127.9(6) . . ?
O003 C00F C00G 119.2(5) . . ?
O003 C00F C00S 119.5(5) . . ?
C00S C00F C00G 121.3(5) . . ?
N005 C00G C00F 120.3(5) . . ?
C00E C00G N005 109.6(5) . . ?
C00E C00G C00F 130.2(5) . . ?
C00M C00H H00H 121.5 . . ?
C00M C00H C00R 116.9(7) . . ?
C00R C00H H00H 121.5 . . ?
C009 C00I H00I 119.8 . . ?
C00C C00I C009 120.5(7) . . ?
C00C C00I H00I 119.8 . . ?
C009 C00J H00J 119.7 . . ?
C00L C00J C009 120.5(6) . . ?
C00L C00J H00J 119.7 . . ?
O004 C00K C009 119.6(5) . . ?
O004 C00K C00N 119.3(6) . . ?
C009 C00K C00N 121.1(5) . . ?
C00J C00L H00L 119.6 . . ?
C00J C00L C00T 120.8(7) . . ?
C00T C00L H00L 119.6 . . ?
C00H C00M H00M 118.3 . . ?
C00H C00M C00Z 123.4(7) . . ?
C00Z C00M H00M 118.3 . . ?
N006 C00N C00K 119.9(5) . . ?
C00O C00N N006 110.6(5) . . ?
C00O C00N C00K 129.4(5) . . ?
C00B C00O C00V 125.3(5) . . ?
C00N C00O C00B 105.5(5) . . ?
C00N C00O C00V 129.3(6) . . ?
O001 C00P H00A 109.2 . . ?
O001 C00P H00B 109.2 . . ?
O001 C00P C00U 111.9(6) . . ?
H00A C00P H00B 107.9 . . ?
C00U C00P H00A 109.2 . . ?
C00U C00P H00B 109.2 . . ?
C007 C00Q H00Q 121.5 . . ?
C011 C00Q C007 117.0(7) . . ?
C011 C00Q H00Q 121.5 . . ?
N005 C00R C00A 109.1(5) . . ?
N005 C00R C00H 129.1(6) . . ?
C00A C00R C00H 121.7(6) . . ?
C008 C00S C00F 118.9(6) . . ?
C00W C00S C008 116.8(5) . . ?
C00W C00S C00F 124.2(5) . . ?
C00C C00T C00L 118.7(7) . . ?
C00C C00T H00T 120.6 . . ?
C00L C00T H00T 120.6 . . ?
C00E C00U C00P 113.6(5) . . ?
C00E C00U H00C 108.8 . . ?
C00E C00U H00D 108.8 . . ?
C00P C00U H00C 108.8 . . ?
C00P C00U H00D 108.8 . . ?
H00C C00U H00D 107.7 . . ?
C00O C00V H00G 108.8 . . ?
C00O C00V H00K 108.8 . . ?
C00O C00V C014 113.8(6) . . ?
H00G C00V H00K 107.7 . . ?
C014 C00V H00G 108.8 . . ?
C014 C00V H00K 108.8 . . ?
C00S C00W H00W 119.3 . . ?
C013 C00W C00S 121.4(7) . . ?
C013 C00W H00W 119.3 . . ?
C008 C00X H00X 119.6 . . ?
C008 C00X C012 120.8(7) . . ?
C012 C00X H00X 119.6 . . ?
C00D C00Y H00Y 119.5 . . ?
C00D C00Y C011 121.0(7) . . ?
C011 C00Y H00Y 119.5 . . ?
C00M C00Z H00Z 119.8 . . ?
C00M C00Z C010 120.3(6) . . ?
C010 C00Z H00Z 119.8 . . ?
C00A C010 C00Z 117.9(6) . . ?
C00A C010 H010 121.0 . . ?
C00Z C010 H010 121.0 . . ?
C00Q C011 C00Y 121.3(8) . . ?
C00Q C011 H011 119.3 . . ?
C00Y C011 H011 119.3 . . ?
C00X C012 H012 120.7 . . ?
C00X C012 C013 118.7(7) . . ?
C013 C012 H012 120.7 . . ?
C00W C013 C012 120.5(8) . . ?
C00W C013 H013 119.8 . . ?
C012 C013 H013 119.8 . . ?
O002 C014 C00V 112.1(6) . . ?
O002 C014 H01A 109.2 . . ?
O002 C014 H01B 109.2 . . ?
C00V C014 H01A 109.2 . . ?
C00V C014 H01B 109.2 . . ?
H01A C014 H01B 107.9 . . ?

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
O001 C00P C00U C00E -63.3(8) . . . . ?
O003 C00F C00G N005 162.8(5) . . . . ?
O003 C00F C00G C00E -17.4(10) . . . . ?
O003 C00F C00S C008 -35.3(8) . . . . ?
O003 C00F C00S C00W 143.2(7) . . . . ?
O004 C00K C00N N006 -161.9(6) . . . . ?
O004 C00K C00N C00O 20.5(10) . . . . ?
N006 C007 C00B C00D 177.4(5) . . . . ?
N006 C007 C00B C00O -2.3(7) . . . . ?
N006 C007 C00Q C011 -178.0(7) . . . . ?
N006 C00N C00O C00B 0.3(7) . . . . ?
N006 C00N C00O C00V 179.0(6) . . . . ?
C007 N006 C00N C00K -179.7(5) . . . . ?
C007 N006 C00N C00O -1.7(7) . . . . ?
C007 C00B C00D C00Y 1.6(10) . . . . ?
C007 C00B C00O C00N 1.2(7) . . . . ?
C007 C00B C00O C00V -177.6(6) . . . . ?
C007 C00Q C011 C00Y -0.3(11) . . . . ?
C008 C00S C00W C013 -1.4(10) . . . . ?
C008 C00X C012 C013 0.1(11) . . . . ?
C009 C00J C00L C00T -0.3(11) . . . . ?
C009 C00K C00N N006 18.0(8) . . . . ?
C009 C00K C00N C00O -159.6(6) . . . . ?
C00A C00E C00G N005 1.3(6) . . . . ?
C00A C00E C00G C00F -178.6(6) . . . . ?
C00A C00E C00U C00P -91.5(8) . . . . ?
C00B C007 C00Q C011 1.5(10) . . . . ?
C00B C00D C00Y C011 -0.5(11) . . . . ?
C00B C00O C00V C014 90.0(8) . . . . ?
C00D C00B C00O C00N -178.4(7) . . . . ?
C00D C00B C00O C00V 2.8(11) . . . . ?
C00D C00Y C011 C00Q -0.2(12) . . . . ?
C00E C00A C00R N005 3.0(7) . . . . ?
C00E C00A C00R C00H -178.2(6) . . . . ?
C00E C00A C010 C00Z 177.6(7) . . . . ?
C00F C00S C00W C013 -180.0(7) . . . . ?
C00G N005 C00R C00A -2.3(7) . . . . ?
C00G N005 C00R C00H 179.1(6) . . . . ?
C00G C00E C00U C00P 88.6(8) . . . . ?
C00G C00F C00S C008 145.8(6) . . . . ?
C00G C00F C00S C00W -35.7(9) . . . . ?
C00H C00M C00Z C010 1.8(12) . . . . ?
C00I C009 C00J C00L 1.2(10) . . . . ?
C00I C009 C00K O004 35.4(8) . . . . ?
C00I C009 C00K C00N -144.5(6) . . . . ?
C00I C00C C00T C00L 0.0(10) . . . . ?
C00J C009 C00I C00C -1.5(9) . . . . ?
C00J C009 C00K O004 -144.2(7) . . . . ?
C00J C009 C00K C00N 35.9(9) . . . . ?
C00J C00L C00T C00C -0.3(11) . . . . ?
C00K C009 C00I C00C 178.9(6) . . . . ?
C00K C009 C00J C00L -179.2(6) . . . . ?
C00K C00N C00O C00B 178.1(6) . . . . ?
C00K C00N C00O C00V -3.2(11) . . . . ?
C00M C00H C00R N005 179.3(7) . . . . ?
C00M C00H C00R C00A 0.8(10) . . . . ?
C00M C00Z C010 C00A -0.5(10) . . . . ?
C00N N006 C007 C00B 2.4(6) . . . . ?
C00N N006 C007 C00Q -178.1(6) . . . . ?
C00N C00O C00V C014 -88.6(9) . . . . ?
C00O C00B C00D C00Y -178.8(7) . . . . ?
C00O C00V C014 O002 64.0(8) . . . . ?
C00Q C007 C00B C00D -2.1(9) . . . . ?
C00Q C007 C00B C00O 178.2(6) . . . . ?
C00R N005 C00G C00E 0.6(6) . . . . ?
C00R N005 C00G C00F -179.5(5) . . . . ?
C00R C00A C00E C00G -2.6(7) . . . . ?
C00R C00A C00E C00U 177.5(6) . . . . ?
C00R C00A C010 C00Z -0.5(9) . . . . ?
C00R C00H C00M C00Z -1.9(11) . . . . ?
C00S C008 C00X C012 -1.1(10) . . . . ?
C00S C00F C00G N005 -18.3(8) . . . . ?
C00S C00F C00G C00E 161.5(6) . . . . ?
C00S C00W C013 C012 0.5(12) . . . . ?
C00T C00C C00I C009 0.9(10) . . . . ?
C00U C00E C00G N005 -178.8(6) . . . . ?
C00U C00E C00G C00F 1.3(10) . . . . ?
C00X C008 C00S C00F -179.7(6) . . . . ?
C00X C008 C00S C00W 1.7(9) . . . . ?
C00X C012 C013 C00W 0.2(12) . . . . ?
C010 C00A C00E C00G 179.1(6) . . . . ?
C010 C00A C00E C00U -0.8(11) . . . . ?
C010 C00A C00R N005 -178.4(5) . . . . ?
C010 C00A C00R C00H 0.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
