# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_yjj20180118
_database_code_depnum_ccdc_archive 'CCDC 1948938'
loop_
_audit_author_name
_audit_author_address
'ju wu hu'
;Department of Applied Chemistry, Jiang Xi Academic of Sciences 
China
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H14 N2 O'
_chemical_formula_sum            'C16 H14 N2 O'
_chemical_formula_weight         250.29
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.4303(7)
_cell_length_b                   23.1780(16)
_cell_length_c                   10.3616(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.780(6)
_cell_angle_gamma                90.00
_cell_volume                     2743.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5780
_cell_measurement_theta_min      3.9590
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20404
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.52
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0353
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  51.00   1.00    6.62    --  -15.92  57.00 -60.00   84
  2  ω    -20.00  56.00   1.00    6.62    --   17.01 -99.00 -90.00   76
  3  ω    -52.00  86.00   1.00    6.62    --   17.01   0.00 -60.00  138
  4  ω     35.00  89.00   1.00    6.62    --   17.01 178.00 -60.00   54
  5  ω    -83.00 -32.00   1.00    6.62    --  -15.92 -77.00   0.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0042327000
_diffrn_orient_matrix_UB_12      0.0116949000
_diffrn_orient_matrix_UB_13      -0.0629687000
_diffrn_orient_matrix_UB_21      -0.0170259000
_diffrn_orient_matrix_UB_22      0.0273741000
_diffrn_orient_matrix_UB_23      0.0234021000
_diffrn_orient_matrix_UB_31      0.0595641000
_diffrn_orient_matrix_UB_32      0.0070268000
_diffrn_orient_matrix_UB_33      0.0135174000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3987
_reflns_number_total             4833
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0783P)²+3.2371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2095
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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
2.a Secondary CH2 refined with riding coordinates:
 C7BA(H7BA,H7BB), C8CA(H8CA,H8CB)
2.b Aromatic/amide H refined with riding coordinates:
 C9BA(H9BA), C0CA(H0CA), C7CA(H7CA)
2.c Idealised Me refined as rotating group:
 C4CA(H4CA,H4CB,H4CC), C1DA(H1DA,H1DB,H1DC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O0AA O 0.00652(19) 0.70940(10) 0.3304(3) 0.0549(6) Uani 1 d . . .
N0AA N 0.5638(2) 0.62750(10) -0.0596(2) 0.0395(6) Uani 1 d . . .
O1AA O 0.51033(19) 0.71589(9) 0.0063(2) 0.0520(6) Uani 1 d . . .
N1AA N 0.0667(2) 0.61841(10) 0.3679(3) 0.0415(6) Uani 1 d . . .
C2AA C 0.3044(2) 0.64916(13) 0.3294(3) 0.0379(7) Uani 1 d . . .
C3AA C 0.5882(3) 0.68059(13) -0.0102(3) 0.0377(7) Uani 1 d . . .
C4AA C 0.8048(3) 0.65306(13) -0.0147(3) 0.0404(7) Uani 1 d . . .
C5AA C -0.0521(2) 0.60109(13) 0.3910(3) 0.0415(7) Uani 1 d . . .
C6AA C 0.7718(3) 0.60132(13) -0.0596(3) 0.0412(7) Uani 1 d . . .
C7AA C 0.0869(3) 0.67469(13) 0.3386(3) 0.0402(7) Uani 1 d . . .
C C 0.3620(3) 0.54957(14) 0.3492(3) 0.0463(8) Uani 1 d . . .
C8AA C 0.2752(2) 0.59445(13) 0.3520(3) 0.0388(7) Uani 1 d . . .
C1 C 0.8567(3) 0.55968(15) -0.0975(3) 0.0494(8) Uani 1 d . . .
C9AA C 0.4440(2) 0.61280(12) -0.0927(3) 0.0385(7) Uani 1 d . . .
C0BA C 0.1541(3) 0.57320(14) 0.3747(4) 0.0449(8) Uani 1 d . . .
C1BA C 0.2104(3) 0.69282(13) 0.3187(3) 0.0410(7) Uani 1 d . . .
C2BA C 0.4016(3) 0.61911(13) -0.2175(3) 0.0428(7) Uani 1 d . . .
C3BA C 0.6481(3) 0.58116(15) -0.0724(5) 0.0503(8) Uani 1 d . . .
C4BA C -0.0992(3) 0.61070(14) 0.5102(3) 0.0461(8) Uani 1 d . . .
C5BA C 0.7131(3) 0.69478(13) 0.0214(3) 0.0418(7) Uani 1 d . . .
C2 C 0.4292(3) 0.66690(17) 0.3125(4) 0.0527(9) Uani 1 d . . .
C3 C 0.9310(3) 0.67128(18) -0.0010(4) 0.0556(10) Uani 1 d . . .
N N 0.9210(3) 0.52553(15) -0.1316(4) 0.0721(10) Uani 1 d . . .
C7BA C 0.7403(3) 0.75873(16) 0.0175(5) 0.0672(11) Uani 1 d . . .
H7BA H 0.8174 0.7701 -0.0098 0.081 Uiso 1 calc . . R
H7BB H 0.6776 0.7847 -0.0094 0.081 Uiso 1 calc . . R
N1 N 0.4288(3) 0.51276(14) 0.3419(4) 0.0679(9) Uani 1 d . . .
C9BA C -0.2130(3) 0.59206(17) 0.5273(4) 0.0614(10) Uani 1 d . . .
H9BA H -0.2469 0.5981 0.6067 0.074 Uiso 1 calc . . R
C0CA C 0.2171(3) 0.58133(18) -0.1518(5) 0.0690(12) Uani 1 d . . .
H0CA H 0.1406 0.5703 -0.1728 0.083 Uiso 1 calc . . R
C1CA C -0.2773(3) 0.56496(17) 0.4307(5) 0.0638(11) Uani 1 d . . .
C2CA C -0.1150(3) 0.57320(17) 0.2927(4) 0.0561(9) Uani 1 d . . .
C3CA C 0.3745(3) 0.59129(17) 0.0028(4) 0.0569(9) Uani 1 d . . .
C4CA C 0.4753(4) 0.6438(2) -0.3226(4) 0.0723(12) Uani 1 d . . .
H4CA H 0.5317 0.6701 -0.2853 0.108 Uiso 1 calc . . GR
H4CB H 0.4259 0.6639 -0.3843 0.108 Uiso 1 calc . . GR
H4CC H 0.5152 0.6130 -0.3651 0.108 Uiso 1 calc . . GR
C5CA C 0.2867(3) 0.60297(16) -0.2448(4) 0.0583(9) Uani 1 d . . .
C6CA C 0.7322(4) 0.7307(2) 0.1444(5) 0.0699(12) Uani 1 d . . .
C7CA C -0.2282(3) 0.55526(17) 0.3134(5) 0.0678(11) Uani 1 d . . .
H7CA H -0.2711 0.5367 0.2480 0.081 Uiso 1 calc . . R
C8CA C 0.2210(4) 0.74051(18) 0.2182(5) 0.0724(12) Uani 1 d . . .
H8CA H 0.2907 0.7410 0.1671 0.087 Uiso 1 calc . . R
H8CB H 0.1500 0.7528 0.1724 0.087 Uiso 1 calc . . R
C9CA C 0.2343(4) 0.75549(16) 0.3556(5) 0.0692(12) Uani 1 d . . .
C0DA C 0.2602(3) 0.57576(19) -0.0265(5) 0.0712(12) Uani 1 d . . .
C1DA C -0.0319(3) 0.6409(2) 0.6176(4) 0.0679(11) Uani 1 d . . .
H1DA H 0.0285 0.6158 0.6514 0.102 Uiso 1 calc . . GR
H1DB H -0.0841 0.6507 0.6851 0.102 Uiso 1 calc . . GR
H1DC H 0.0028 0.6754 0.5848 0.102 Uiso 1 calc . . GR
H0BA H 0.132(3) 0.5472(17) 0.306(4) 0.063(11) Uiso 1 d . . .
H2A H 0.442(3) 0.6805(16) 0.232(4) 0.060(11) Uiso 1 d . . .
H3 H 0.972(3) 0.6477(18) -0.011(4) 0.059(13) Uiso 1 d . . .
H2B H 0.459(4) 0.690(2) 0.369(5) 0.091(16) Uiso 1 d . . .
H9CA H 0.304(3) 0.7629(17) 0.380(4) 0.060(11) Uiso 1 d . . .
H6CA H 0.659(3) 0.7393(16) 0.186(3) 0.056(10) Uiso 1 d . . .
H1CA H -0.355(3) 0.5496(15) 0.442(3) 0.055(10) Uiso 1 d . . .
H3BA H 0.629(3) 0.5630(18) -0.141(4) 0.069(13) Uiso 1 d . . .
H2CA H -0.077(3) 0.5656(16) 0.217(4) 0.055(10) Uiso 1 d . . .
H6CB H 0.802(3) 0.7214(15) 0.189(3) 0.051(10) Uiso 1 d . . .
H3CA H 0.406(3) 0.5856(17) 0.087(4) 0.067(11) Uiso 1 d . . .
H0BB H 0.149(3) 0.5585(17) 0.459(4) 0.062(11) Uiso 1 d . . .
H3BB H 0.627(4) 0.556(2) -0.008(4) 0.079(14) Uiso 1 d . . .
H0DA H 0.209(4) 0.562(2) 0.048(5) 0.104(16) Uiso 1 d . . .
H5CA H 0.256(3) 0.6082(18) -0.338(4) 0.079(13) Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O0AA C7AA 1.222(4) . ?
N0AA C3AA 1.358(4) . ?
N0AA C9AA 1.442(4) . ?
N0AA C3BA 1.452(4) . ?
O1AA C3AA 1.225(4) . ?
N1AA C5AA 1.444(4) . ?
N1AA C7AA 1.361(4) . ?
N1AA C0BA 1.448(4) . ?
C2AA C8AA 1.334(4) . ?
C2AA C1BA 1.478(4) . ?
C2AA C2 1.499(4) . ?
C3AA C5BA 1.492(4) . ?
C4AA C6AA 1.337(4) . ?
C4AA C5BA 1.482(4) . ?
C4AA C3 1.505(4) . ?
C5AA C4BA 1.381(5) . ?
C5AA C2CA 1.388(5) . ?
C6AA C1 1.433(4) . ?
C6AA C3BA 1.491(4) . ?
C7AA C1BA 1.493(4) . ?
C C8AA 1.438(4) . ?
C N1 1.149(4) . ?
C8AA C0BA 1.495(4) . ?
C1 N 1.143(4) . ?
C9AA C2BA 1.375(4) . ?
C9AA C3CA 1.382(5) . ?
C0BA H0BA 0.96(4) . ?
C0BA H0BB 0.94(4) . ?
C1BA C8CA 1.526(5) . ?
C1BA C9CA 1.524(5) . ?
C2BA C4CA 1.510(5) . ?
C2BA C5CA 1.385(5) . ?
C3BA H3BA 0.85(4) . ?
C3BA H3BB 0.93(5) . ?
C4BA C9BA 1.387(5) . ?
C4BA C1DA 1.506(5) . ?
C5BA C7BA 1.515(5) . ?
C5BA C6CA 1.532(5) . ?
C2 H2A 0.91(4) . ?
C2 H2B 0.86(5) . ?
C3 H3 0.73(4) . ?
C7BA H7BA 0.9700 . ?
C7BA H7BB 0.9700 . ?
C7BA C6CA 1.472(6) . ?
C9BA H9BA 0.9300 . ?
C9BA C1CA 1.375(6) . ?
C0CA H0CA 0.9300 . ?
C0CA C5CA 1.364(6) . ?
C0CA C0DA 1.381(6) . ?
C1CA C7CA 1.373(6) . ?
C1CA H1CA 0.97(4) . ?
C2CA C7CA 1.382(5) . ?
C2CA H2CA 0.92(4) . ?
C3CA C0DA 1.379(5) . ?
C3CA H3CA 0.94(4) . ?
C4CA H4CA 0.9600 . ?
C4CA H4CB 0.9600 . ?
C4CA H4CC 0.9600 . ?
C5CA H5CA 1.03(4) . ?
C6CA H6CA 0.97(4) . ?
C6CA H6CB 0.93(4) . ?
C7CA H7CA 0.9300 . ?
C8CA H8CA 0.9700 . ?
C8CA H8CB 0.9700 . ?
C8CA C9CA 1.469(6) . ?
C9CA H9CA 0.85(4) . ?
C0DA H0DA 1.03(5) . ?
C1DA H1DA 0.9600 . ?
C1DA H1DB 0.9600 . ?
C1DA H1DC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3AA N0AA C9AA 119.1(2) . . ?
C3AA N0AA C3BA 125.2(3) . . ?
C9AA N0AA C3BA 115.6(2) . . ?
C5AA N1AA C0BA 116.2(2) . . ?
C7AA N1AA C5AA 118.1(2) . . ?
C7AA N1AA C0BA 125.7(3) . . ?
C8AA C2AA C1BA 118.6(3) . . ?
C8AA C2AA C2 121.7(3) . . ?
C1BA C2AA C2 119.7(3) . . ?
N0AA C3AA C5BA 117.8(3) . . ?
O1AA C3AA N0AA 121.1(3) . . ?
O1AA C3AA C5BA 121.1(3) . . ?
C6AA C4AA C5BA 118.6(3) . . ?
C6AA C4AA C3 123.0(3) . . ?
C5BA C4AA C3 118.4(3) . . ?
C4BA C5AA N1AA 119.9(3) . . ?
C4BA C5AA C2CA 121.6(3) . . ?
C2CA C5AA N1AA 118.4(3) . . ?
C4AA C6AA C1 120.9(3) . . ?
C4AA C6AA C3BA 124.7(3) . . ?
C1 C6AA C3BA 114.4(3) . . ?
O0AA C7AA N1AA 120.9(3) . . ?
O0AA C7AA C1BA 121.1(3) . . ?
N1AA C7AA C1BA 117.9(3) . . ?
N1 C C8AA 176.9(4) . . ?
C2AA C8AA C 120.5(3) . . ?
C2AA C8AA C0BA 125.4(3) . . ?
C C8AA C0BA 114.1(3) . . ?
N C1 C6AA 177.1(4) . . ?
C2BA C9AA N0AA 120.2(3) . . ?
C2BA C9AA C3CA 121.2(3) . . ?
C3CA C9AA N0AA 118.5(3) . . ?
N1AA C0BA C8AA 113.2(3) . . ?
N1AA C0BA H0BA 105(2) . . ?
N1AA C0BA H0BB 104(2) . . ?
C8AA C0BA H0BA 108(2) . . ?
C8AA C0BA H0BB 110(2) . . ?
H0BA C0BA H0BB 116(3) . . ?
C2AA C1BA C7AA 119.0(3) . . ?
C2AA C1BA C8CA 118.3(3) . . ?
C2AA C1BA C9CA 120.6(3) . . ?
C7AA C1BA C8CA 113.1(3) . . ?
C7AA C1BA C9CA 113.3(3) . . ?
C9CA C1BA C8CA 57.6(3) . . ?
C9AA C2BA C4CA 122.0(3) . . ?
C9AA C2BA C5CA 117.9(3) . . ?
C5CA C2BA C4CA 120.1(3) . . ?
N0AA C3BA C6AA 112.9(3) . . ?
N0AA C3BA H3BA 107(3) . . ?
N0AA C3BA H3BB 102(3) . . ?
C6AA C3BA H3BA 117(3) . . ?
C6AA C3BA H3BB 114(3) . . ?
H3BA C3BA H3BB 103(4) . . ?
C5AA C4BA C9BA 117.2(3) . . ?
C5AA C4BA C1DA 122.1(3) . . ?
C9BA C4BA C1DA 120.7(3) . . ?
C3AA C5BA C7BA 113.9(3) . . ?
C3AA C5BA C6CA 114.4(3) . . ?
C4AA C5BA C3AA 118.7(3) . . ?
C4AA C5BA C7BA 119.0(3) . . ?
C4AA C5BA C6CA 118.7(3) . . ?
C7BA C5BA C6CA 57.8(3) . . ?
C2AA C2 H2A 112(2) . . ?
C2AA C2 H2B 117(3) . . ?
H2A C2 H2B 110(4) . . ?
C4AA C3 H3 113(3) . . ?
C5BA C7BA H7BA 117.6 . . ?
C5BA C7BA H7BB 117.6 . . ?
H7BA C7BA H7BB 114.7 . . ?
C6CA C7BA C5BA 61.7(3) . . ?
C6CA C7BA H7BA 117.6 . . ?
C6CA C7BA H7BB 117.6 . . ?
C4BA C9BA H9BA 118.9 . . ?
C1CA C9BA C4BA 122.1(4) . . ?
C1CA C9BA H9BA 118.9 . . ?
C5CA C0CA H0CA 120.0 . . ?
C5CA C0CA C0DA 120.0(3) . . ?
C0DA C0CA H0CA 120.0 . . ?
C9BA C1CA H1CA 124(2) . . ?
C7CA C1CA C9BA 119.7(3) . . ?
C7CA C1CA H1CA 117(2) . . ?
C5AA C2CA H2CA 118(2) . . ?
C7CA C2CA C5AA 119.5(4) . . ?
C7CA C2CA H2CA 123(2) . . ?
C9AA C3CA H3CA 120(2) . . ?
C0DA C3CA C9AA 119.9(4) . . ?
C0DA C3CA H3CA 120(2) . . ?
C2BA C4CA H4CA 109.5 . . ?
C2BA C4CA H4CB 109.5 . . ?
C2BA C4CA H4CC 109.5 . . ?
H4CA C4CA H4CB 109.5 . . ?
H4CA C4CA H4CC 109.5 . . ?
H4CB C4CA H4CC 109.5 . . ?
C2BA C5CA H5CA 117(2) . . ?
C0CA C5CA C2BA 121.7(4) . . ?
C0CA C5CA H5CA 122(2) . . ?
C5BA C6CA H6CA 112(2) . . ?
C5BA C6CA H6CB 112(2) . . ?
C7BA C6CA C5BA 60.5(2) . . ?
C7BA C6CA H6CA 112(2) . . ?
C7BA C6CA H6CB 118(2) . . ?
H6CA C6CA H6CB 124(3) . . ?
C1CA C7CA C2CA 119.9(4) . . ?
C1CA C7CA H7CA 120.0 . . ?
C2CA C7CA H7CA 120.0 . . ?
C1BA C8CA H8CA 117.7 . . ?
C1BA C8CA H8CB 117.7 . . ?
H8CA C8CA H8CB 114.8 . . ?
C9CA C8CA C1BA 61.2(2) . . ?
C9CA C8CA H8CA 117.7 . . ?
C9CA C8CA H8CB 117.7 . . ?
C1BA C9CA H9CA 115(3) . . ?
C8CA C9CA C1BA 61.3(3) . . ?
C8CA C9CA H9CA 114(3) . . ?
C0CA C0DA H0DA 122(3) . . ?
C3CA C0DA C0CA 119.4(4) . . ?
C3CA C0DA H0DA 118(3) . . ?
C4BA C1DA H1DA 109.5 . . ?
C4BA C1DA H1DB 109.5 . . ?
C4BA C1DA H1DC 109.5 . . ?
H1DA C1DA H1DB 109.5 . . ?
H1DA C1DA H1DC 109.5 . . ?
H1DB C1DA H1DC 109.5 . . ?

_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.642
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1948958'
loop_
_audit_author_name
_audit_author_address
'ju wu hu'
;Department of Applied Chemistry, Jiang Xi Academic of Sciences 
China
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_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         'C18 H21 N O4'
_chemical_formula_sum            'C18 H21 N O4'
_chemical_formula_weight         315.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C4A-C5-MGCL2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.2387(4)
_cell_length_b                   10.3818(4)
_cell_length_c                   9.6545(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1527.39(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2740
_cell_measurement_theta_min      5.1600
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3092
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         5.424
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  -1.00   1.00    8.00    --  -40.08  19.00 -60.00   58
  2  ω   -104.00 -16.00   1.00    8.00    --  -40.08 -38.00 120.00   88
  3  ω     59.00 178.00   1.00   22.00    --  105.81  15.00-180.00  119
  4  ω    111.00 173.00   1.00   22.00    --  105.81 125.00 -30.00   62
  5  ω     40.00  97.00   1.00   22.00    --  105.81-125.00-180.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1293123000
_diffrn_orient_matrix_UB_12      0.0692734000
_diffrn_orient_matrix_UB_13      -0.0357390000
_diffrn_orient_matrix_UB_21      -0.0690651000
_diffrn_orient_matrix_UB_22      -0.1313062000
_diffrn_orient_matrix_UB_23      -0.0177268000
_diffrn_orient_matrix_UB_31      -0.0628782000
_diffrn_orient_matrix_UB_32      0.0017288000
_diffrn_orient_matrix_UB_33      0.0928698000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1315
_reflns_number_total             1426
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.166
_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)+(0.0480P)²+2.1307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1658
_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
 C7-C12
 2.3 with sigma of 0.02
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5) C8(0.5) C9(0.5) C10(0.5) H10B(0.5) H10A(0.5)
 C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5)
 H13(0.5) H14A(0.5) H14B(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16(0.5) O4(0.5)
 O2(0.5) H2A(0.5) O3(0.5)
4.a Riding coordinates:
 C6(H6A,H6B), C10(H10B,H10A), C11(H11A,H11B), C12(H12A,H12B,H12C), C13(H13),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16), O2(H2A)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
N1 N 0.34134(18) 0.7500 0.4259(3) 0.0314(7) Uani 1 2 d S T P . .
O1 O 0.22360(18) 0.7500 0.5636(3) 0.0627(11) Uani 1 2 d S T P . .
C1 C 0.5248(2) 0.7500 0.7507(4) 0.0426(10) Uani 1 2 d S T P . .
H1 H 0.5670 0.7500 0.8204 0.051 Uiso 1 2 calc RS T P . .
C2 C 0.49364(19) 0.8637(3) 0.6992(3) 0.0477(8) Uani 1 1 d . . . . .
H2 H 0.5142 0.9412 0.7351 0.057 Uiso 1 1 calc R . . . .
C3 C 0.43145(18) 0.8651(3) 0.5936(3) 0.0431(7) Uani 1 1 d . . . . .
H3 H 0.4106 0.9428 0.5586 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4013(2) 0.7500 0.5419(3) 0.0319(8) Uani 1 2 d S T P . .
C5 C 0.2548(2) 0.7500 0.4458(4) 0.0460(11) Uani 1 2 d S T P . .
C6 C 0.3856(2) 0.7500 0.2910(4) 0.0415(10) Uani 1 2 d S T P . .
H6A H 0.4226 0.6753 0.2856 0.050 Uiso 0.5 1 d R . . . .
H6B H 0.4226 0.8247 0.2856 0.050 Uiso 0.5 1 d R . . . .
C7 C 0.3241(2) 0.7500 0.1678(4) 0.0506(13) Uani 1 2 d DS T P . .
C8 C 0.2477(3) 0.8243(6) 0.1883(5) 0.0368(13) Uani 0.5 1 d . . . . .
C9 C 0.1987(3) 0.7873(4) 0.3205(5) 0.0290(13) Uani 0.5 1 d . . . . .
C10 C 0.1171(8) 0.7038(11) 0.3143(13) 0.041(3) Uani 0.5 1 d . . . . .
H10B H 0.0984 0.6687 0.2272 0.049 Uiso 0.5 1 d R . . . .
H10A H 0.1088 0.6480 0.3924 0.049 Uiso 0.5 1 d R . . . .
C11 C 0.1092(8) 0.8420(12) 0.3441(13) 0.043(2) Uani 0.5 1 d . . . . .
H11A H 0.0840 0.8916 0.2702 0.052 Uiso 0.5 1 d R . . . .
H11B H 0.0944 0.8708 0.4356 0.052 Uiso 0.5 1 d R . . . .
C12 C 0.2764(5) 0.9647(7) 0.1966(8) 0.0470(17) Uani 0.5 1 d D . . . .
H12A H 0.3076 0.9896 0.1144 0.070 Uiso 0.5 1 d R . . . .
H12B H 0.2253 1.0180 0.2070 0.070 Uiso 0.5 1 d R . . . .
H12C H 0.3138 0.9751 0.2758 0.070 Uiso 0.5 1 d R . . . .
C13 C 0.2188(4) 0.7234(15) -0.0258(6) 0.054(5) Uani 0.5 1 d . . . . .
H13 H 0.1770 0.7194 -0.1000 0.065 Uiso 0.5 1 d R . . . .
C14 C 0.3073(3) 0.7500 -0.0852(4) 0.0610(15) Uani 1 2 d S T P . .
H14A H 0.3218 0.6844 -0.1514 0.073 Uiso 0.5 1 d R . . . .
H14B H 0.3076 0.8318 -0.1316 0.073 Uiso 0.5 1 d R . . . .
C15 C 0.3745(3) 0.7500 0.0328(4) 0.0556(14) Uani 1 2 d S T P . .
H15A H 0.4111 0.6749 0.0274 0.067 Uiso 0.5 1 d R . . . .
H15B H 0.4111 0.8251 0.0274 0.067 Uiso 0.5 1 d R . . . .
C16 C 0.2849(4) 0.5969(8) 0.1509(7) 0.0372(15) Uani 0.5 1 d . . . . .
H16 H 0.2561 0.5712 0.2349 0.045 Uiso 0.5 1 d R . . . .
O4 O 0.1893(2) 0.8153(5) 0.0709(4) 0.0442(10) Uani 0.5 1 d . . . . .
O2 O 0.3522(2) 0.5072(5) 0.1183(4) 0.0499(11) Uani 0.5 1 d . . . . .
H2A H 0.3288 0.4343 0.1030 0.075 Uiso 0.5 1 d R . . . .
O3 O 0.2223(3) 0.5994(5) 0.0395(4) 0.0471(10) Uani 0.5 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.446(4) . ?
N1 C5 1.333(5) . ?
N1 C6 1.466(4) . ?
O1 C5 1.232(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(4) . ?
C1 C2 1.367(4) 7_575 ?
C2 H2 0.9300 . ?
C2 C3 1.392(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(3) . ?
C4 C3 1.374(3) 7_575 ?
C5 C9 1.532(6) 7_575 ?
C5 C9 1.532(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 C7 1.515(5) . ?
C7 C8 1.410(6) . ?
C7 C8 1.410(6) 7_575 ?
C7 C15 1.513(5) . ?
C7 C16 1.705(8) 7_575 ?
C7 C16 1.705(8) . ?
C8 C8 1.544(12) 7_575 ?
C8 C9 1.528(7) . ?
C8 C9 1.879(7) 7_575 ?
C8 C12 1.523(8) . ?
C8 C16 1.058(8) 7_575 ?
C8 O4 1.444(6) . ?
C8 O3 1.685(7) 7_575 ?
C9 C8 1.879(7) 7_575 ?
C9 C9 0.775(9) 7_575 ?
C9 C10 1.247(13) 7_575 ?
C9 C10 1.516(12) . ?
C9 C11 1.494(12) . ?
C9 C11 1.926(12) 7_575 ?
C10 C9 1.247(13) 7_575 ?
C10 C10 0.96(2) 7_575 ?
C10 H10B 0.9601 . ?
C10 H10A 0.9599 . ?
C10 C11 0.568(12) 7_575 ?
C10 C11 1.468(11) . ?
C11 C9 1.926(12) 7_575 ?
C11 C10 0.568(12) 7_575 ?
C11 C11 1.91(3) 7_575 ?
C11 H11A 0.9599 . ?
C11 H11B 0.9601 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9602 . ?
C12 H12C 0.9597 . ?
C12 C16 0.788(8) 7_575 ?
C12 O2 1.411(8) 7_575 ?
C12 O3 1.850(9) 7_575 ?
C13 C13 0.55(3) 7_575 ?
C13 H13 0.9600 . ?
C13 C14 1.491(8) . ?
C13 O4 1.112(8) 7_575 ?
C13 O4 1.409(12) . ?
C13 O3 1.435(15) . ?
C14 C13 1.491(8) 7_575 ?
C14 H14A 0.9602 . ?
C14 H14B 0.9600 . ?
C14 C15 1.532(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C16 C8 1.058(8) 7_575 ?
C16 C12 0.788(8) 7_575 ?
C16 H16 0.9599 . ?
C16 O4 1.884(8) 7_575 ?
C16 O2 1.420(8) . ?
C16 O3 1.438(7) . ?
O4 C13 1.112(8) 7_575 ?
O4 C16 1.884(8) 7_575 ?
O4 O4 1.356(10) 7_575 ?
O4 O3 1.062(5) 7_575 ?
O2 C12 1.411(8) 7_575 ?
O2 H2A 0.8500 . ?
O3 C8 1.685(7) 7_575 ?
O3 C12 1.850(9) 7_575 ?
O3 O4 1.062(5) 7_575 ?

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
C4 N1 C6 113.4(3) . . ?
C5 N1 C4 120.9(3) . . ?
C5 N1 C6 125.7(3) . . ?
C2 C1 H1 120.2 7_575 . ?
C2 C1 H1 120.2 . . ?
C2 C1 C2 119.5(4) . 7_575 ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 N1 119.53(17) 7_575 . ?
C3 C4 N1 119.53(17) . . ?
C3 C4 C3 120.8(3) 7_575 . ?
N1 C5 C9 116.0(3) . 7_575 ?
N1 C5 C9 116.0(3) . . ?
O1 C5 N1 121.0(3) . . ?
O1 C5 C9 120.9(3) . 7_575 ?
O1 C5 C9 120.9(3) . . ?
C9 C5 C9 29.3(4) . 7_575 ?
N1 C6 H6A 108.6 . . ?
N1 C6 H6B 108.6 . . ?
N1 C6 C7 114.4(3) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 C16 106.9(3) . . ?
C6 C7 C16 106.9(3) . 7_575 ?
C8 C7 C6 113.6(3) . . ?
C8 C7 C6 113.6(3) 7_575 . ?
C8 C7 C8 66.4(5) . 7_575 ?
C8 C7 C15 122.7(3) . . ?
C8 C7 C15 122.7(3) 7_575 . ?
C8 C7 C16 103.6(4) 7_575 7_575 ?
C8 C7 C16 38.2(3) 7_575 . ?
C8 C7 C16 38.2(3) . 7_575 ?
C8 C7 C16 103.6(4) . . ?
C15 C7 C6 111.2(3) . . ?
C15 C7 C16 95.5(3) . 7_575 ?
C15 C7 C16 95.5(3) . . ?
C16 C7 C16 137.5(5) 7_575 . ?
C7 C8 C8 56.8(3) . 7_575 ?
C7 C8 C9 94.9(4) . 7_575 ?
C7 C8 C9 112.5(4) . . ?
C7 C8 C12 107.1(5) . . ?
C7 C8 O4 111.3(4) . . ?
C7 C8 O3 109.1(4) . 7_575 ?
C8 C8 C9 51.9(2) 7_575 7_575 ?
C8 C8 O3 118.0(3) 7_575 7_575 ?
C9 C8 C8 75.4(3) . 7_575 ?
C9 C8 C9 23.5(3) . 7_575 ?
C9 C8 O3 135.8(4) . 7_575 ?
C12 C8 C8 163.1(3) . 7_575 ?
C12 C8 C9 109.7(5) . . ?
C12 C8 C9 131.9(5) . 7_575 ?
C12 C8 O3 70.2(4) . 7_575 ?
C16 C8 C7 86.2(5) 7_575 . ?
C16 C8 C8 140.6(5) 7_575 7_575 ?
C16 C8 C9 137.8(6) 7_575 . ?
C16 C8 C9 157.1(6) 7_575 7_575 ?
C16 C8 C12 29.0(5) 7_575 . ?
C16 C8 O4 96.5(5) 7_575 . ?
C16 C8 O3 58.0(5) 7_575 7_575 ?
O4 C8 C8 86.3(3) . 7_575 ?
O4 C8 C9 109.7(4) . . ?
O4 C8 C9 104.3(4) . 7_575 ?
O4 C8 C12 106.3(5) . . ?
O4 C8 O3 38.7(2) . 7_575 ?
O3 C8 C9 141.0(4) 7_575 7_575 ?
C5 C9 C8 99.1(3) . 7_575 ?
C5 C9 C11 97.2(4) . 7_575 ?
C8 C9 C5 116.7(4) . . ?
C8 C9 C8 52.6(4) . 7_575 ?
C8 C9 C11 128.3(5) . 7_575 ?
C8 C9 C11 86.1(5) 7_575 7_575 ?
C9 C9 C5 75.35(18) 7_575 . ?
C9 C9 C8 104.6(3) 7_575 . ?
C9 C9 C8 51.9(2) 7_575 7_575 ?
C9 C9 C10 94.2(6) 7_575 7_575 ?
C9 C9 C10 55.1(5) 7_575 . ?
C9 C9 C11 45.8(4) 7_575 7_575 ?
C9 C9 C11 112.3(6) 7_575 . ?
C10 C9 C5 127.8(8) 7_575 . ?
C10 C9 C5 110.1(5) . . ?
C10 C9 C8 115.4(8) 7_575 . ?
C10 C9 C8 114.2(5) 7_575 7_575 ?
C10 C9 C8 86.9(6) . 7_575 ?
C10 C9 C8 120.8(6) . . ?
C10 C9 C10 39.1(10) 7_575 . ?
C10 C9 C11 21.6(7) 7_575 . ?
C10 C9 C11 49.6(6) 7_575 7_575 ?
C10 C9 C11 13.2(7) . 7_575 ?
C11 C9 C5 119.0(6) . . ?
C11 C9 C8 134.5(5) . 7_575 ?
C11 C9 C8 118.6(7) . . ?
C11 C9 C10 58.4(4) . . ?
C11 C9 C11 66.5(10) . 7_575 ?
C9 C10 C9 30.7(5) 7_575 . ?
C9 C10 H10B 119.7 . . ?
C9 C10 H10B 111.5 7_575 . ?
C9 C10 H10A 115.0 . . ?
C9 C10 H10A 98.0 7_575 . ?
C9 C10 C11 90.0(10) 7_575 . ?
C10 C10 C9 85.8(6) 7_575 7_575 ?
C10 C10 C9 55.1(5) 7_575 . ?
C10 C10 H10B 112.3 7_575 . ?
C10 C10 H10A 127.1 7_575 . ?
C10 C10 C11 12.3(9) 7_575 . ?
H10B C10 H10A 114.8 . . ?
C11 C10 C9 129(3) 7_575 . ?
C11 C10 C9 60.1(7) . . ?
C11 C10 C9 104(3) 7_575 7_575 ?
C11 C10 C10 147(3) 7_575 7_575 ?
C11 C10 H10B 121.2 . . ?
C11 C10 H10B 93.6 7_575 . ?
C11 C10 H10A 21.5 7_575 . ?
C11 C10 H10A 115.2 . . ?
C11 C10 C11 134(4) 7_575 . ?
C9 C11 C9 21.8(3) . 7_575 ?
C9 C11 C11 67.7(6) . 7_575 ?
C9 C11 H11A 124.7 7_575 . ?
C9 C11 H11A 117.1 . . ?
C9 C11 H11B 118.3 . . ?
C9 C11 H11B 119.5 7_575 . ?
C10 C11 C9 40.3(7) . 7_575 ?
C10 C11 C9 38(2) 7_575 7_575 ?
C10 C11 C9 61.6(7) . . ?
C10 C11 C9 54(2) 7_575 . ?
C10 C11 C10 21(2) 7_575 . ?
C10 C11 C11 12.3(9) . 7_575 ?
C10 C11 C11 33(3) 7_575 7_575 ?
C10 C11 H11A 99.1 7_575 . ?
C10 C11 H11A 114.3 . . ?
C10 C11 H11B 141.0 7_575 . ?
C10 C11 H11B 120.3 . . ?
C11 C11 C9 45.8(4) 7_575 7_575 ?
C11 C11 H11A 122.5 7_575 . ?
C11 C11 H11B 108.2 7_575 . ?
H11A C11 H11B 114.9 . . ?
C8 C12 H12A 110.9 . . ?
C8 C12 H12B 108.9 . . ?
C8 C12 H12C 108.6 . . ?
C8 C12 O3 59.0(4) . 7_575 ?
H12A C12 H12B 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C12 C8 40.6(7) 7_575 . ?
C16 C12 H12A 71.0 7_575 . ?
C16 C12 H12B 131.3 7_575 . ?
C16 C12 H12C 116.0 7_575 . ?
C16 C12 O2 74.5(9) 7_575 7_575 ?
C16 C12 O3 47.3(8) 7_575 7_575 ?
O2 C12 C8 113.8(6) 7_575 . ?
O2 C12 H12A 25.4 7_575 . ?
O2 C12 H12B 127.0 7_575 . ?
O2 C12 H12C 85.2 7_575 . ?
O2 C12 O3 90.0(5) 7_575 7_575 ?
O3 C12 H12A 68.9 7_575 . ?
O3 C12 H12B 86.1 7_575 . ?
O3 C12 H12C 163.4 7_575 . ?
C13 C13 H13 92.5 7_575 . ?
C13 C13 C14 79.3(6) 7_575 . ?
C13 C13 O4 111.2(8) 7_575 7_575 ?
C13 C13 O4 47.4(5) 7_575 . ?
C13 C13 O3 153.8(4) 7_575 . ?
C14 C13 H13 108.8 . . ?
O4 C13 H13 108.2 . . ?
O4 C13 H13 110.0 7_575 . ?
O4 C13 C14 139.1(6) 7_575 . ?
O4 C13 C14 114.7(9) . . ?
O4 C13 O4 63.8(6) 7_575 . ?
O4 C13 O3 109.1(5) . . ?
O4 C13 O3 47.2(6) 7_575 . ?
O3 C13 H13 108.3 . . ?
O3 C13 C14 107.6(7) . . ?
C13 C14 C13 21.3(12) . 7_575 ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14A 126.5 7_575 . ?
C13 C14 H14B 91.2 7_575 . ?
C13 C14 H14B 110.4 . . ?
C13 C14 C15 108.6(4) 7_575 . ?
C13 C14 C15 108.6(4) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.1 . . ?
C7 C15 C14 107.5(3) . . ?
C7 C15 H15A 110.0 . . ?
C7 C15 H15B 110.0 . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.5 . . ?
C7 C16 H16 109.8 . . ?
C7 C16 O4 81.9(4) . 7_575 ?
C8 C16 C7 55.6(5) 7_575 . ?
C8 C16 H16 71.4 7_575 . ?
C8 C16 O4 49.6(4) 7_575 7_575 ?
C8 C16 O2 165.6(7) 7_575 . ?
C8 C16 O3 83.4(5) 7_575 . ?
C12 C16 C7 139.6(10) 7_575 . ?
C12 C16 C8 110.4(10) 7_575 7_575 ?
C12 C16 H16 39.3 7_575 . ?
C12 C16 O4 119.7(10) 7_575 7_575 ?
C12 C16 O2 73.2(8) 7_575 . ?
C12 C16 O3 108.9(10) 7_575 . ?
O4 C16 H16 97.3 7_575 . ?
O2 C16 C7 112.3(5) . . ?
O2 C16 H16 109.6 . . ?
O2 C16 O4 141.7(5) . 7_575 ?
O2 C16 O3 109.0(5) . . ?
O3 C16 C7 106.7(5) . . ?
O3 C16 H16 109.4 . . ?
O3 C16 O4 34.1(3) . 7_575 ?
C8 O4 C16 33.9(3) . 7_575 ?
C13 O4 C8 111.5(4) . . ?
C13 O4 C8 115.6(5) 7_575 . ?
C13 O4 C13 21.4(12) 7_575 . ?
C13 O4 C16 101.9(5) 7_575 7_575 ?
C13 O4 C16 110.6(4) . 7_575 ?
C13 O4 O4 68.8(8) 7_575 7_575 ?
O4 O4 C8 93.7(3) 7_575 . ?
O4 O4 C13 47.4(5) 7_575 . ?
O4 O4 C16 118.9(3) 7_575 7_575 ?
O3 O4 C8 83.0(4) 7_575 . ?
O3 O4 C13 102.9(6) 7_575 . ?
O3 O4 C13 82.5(8) 7_575 7_575 ?
O3 O4 C16 49.3(3) 7_575 7_575 ?
O3 O4 O4 146.5(3) 7_575 7_575 ?
C12 O2 C16 32.3(3) 7_575 . ?
C12 O2 H2A 86.2 7_575 . ?
C16 O2 H2A 108.7 . . ?
C8 O3 C12 50.8(3) 7_575 7_575 ?
C13 O3 C8 87.8(5) . 7_575 ?
C13 O3 C12 134.4(5) . 7_575 ?
C13 O3 C16 111.7(5) . . ?
C16 O3 C8 38.6(3) . 7_575 ?
C16 O3 C12 23.8(3) . 7_575 ?
O4 O3 C8 58.3(4) 7_575 7_575 ?
O4 O3 C12 106.1(4) 7_575 7_575 ?
O4 O3 C13 50.2(4) 7_575 . ?
O4 O3 C16 96.7(5) 7_575 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C9 C8 -1.8(5) . . . . ?
N1 C5 C9 C8 50.8(3) . . . 7_575 ?
N1 C5 C9 C9 97.32(14) . . . 7_575 ?
N1 C5 C9 C10 140.8(6) . . . . ?
N1 C5 C9 C10 -178.8(7) . . . 7_575 ?
N1 C5 C9 C11 138.0(5) . . . 7_575 ?
N1 C5 C9 C11 -155.0(6) . . . . ?
N1 C6 C7 C8 36.7(3) . . . . ?
N1 C6 C7 C8 -36.7(3) . . . 7_575 ?
N1 C6 C7 C15 180.000(0) . . . . ?
N1 C6 C7 C16 77.0(3) . . . 7_575 ?
N1 C6 C7 C16 -77.0(3) . . . . ?
O1 C5 C9 C8 -145.6(2) . . . 7_575 ?
O1 C5 C9 C8 161.8(3) . . . . ?
O1 C5 C9 C9 -98.99(16) . . . 7_575 ?
O1 C5 C9 C10 -55.5(7) . . . . ?
O1 C5 C9 C10 -15.1(8) . . . 7_575 ?
O1 C5 C9 C11 -58.4(5) . . . 7_575 ?
O1 C5 C9 C11 8.7(7) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C1 C2 C3 -0.9(6) 7_575 . . . ?
C2 C3 C4 N1 -175.7(3) . . . . ?
C2 C3 C4 C3 0.3(6) . . . 7_575 ?
C4 N1 C5 O1 0.000(1) . . . . ?
C4 N1 C5 C9 -163.7(2) . . . 7_575 ?
C4 N1 C5 C9 163.7(2) . . . . ?
C4 N1 C6 C7 180.000(0) . . . . ?
C5 N1 C4 C3 92.0(3) . . . 7_575 ?
C5 N1 C4 C3 -92.0(3) . . . . ?
C5 N1 C6 C7 0.000(0) . . . . ?
C5 C9 C10 C9 -54.3(6) . . . 7_575 ?
C5 C9 C10 C10 125.7(6) . . . 7_575 ?
C5 C9 C10 C11 112.4(8) . . . . ?
C5 C9 C10 C11 -13(4) . . . 7_575 ?
C5 C9 C11 C9 -85.1(5) . . . 7_575 ?
C5 C9 C11 C10 -120(3) . . . 7_575 ?
C5 C9 C11 C10 -96.9(8) . . . . ?
C5 C9 C11 C11 -85.1(5) . . . 7_575 ?
C6 N1 C4 C3 88.0(3) . . . . ?
C6 N1 C4 C3 -88.0(3) . . . 7_575 ?
C6 N1 C5 O1 180.000(0) . . . . ?
C6 N1 C5 C9 -16.3(2) . . . . ?
C6 N1 C5 C9 16.3(2) . . . 7_575 ?
C6 C7 C8 C8 -106.6(3) . . . 7_575 ?
C6 C7 C8 C9 -69.4(3) . . . 7_575 ?
C6 C7 C8 C9 -53.2(5) . . . . ?
C6 C7 C8 C12 67.4(5) . . . . ?
C6 C7 C8 C16 87.7(5) . . . 7_575 ?
C6 C7 C8 O4 -176.8(3) . . . . ?
C6 C7 C8 O3 141.8(3) . . . 7_575 ?
C6 C7 C15 C14 180.000(0) . . . . ?
C6 C7 C16 C8 106.8(5) . . . 7_575 ?
C6 C7 C16 C12 25.6(16) . . . 7_575 ?
C6 C7 C16 O4 152.7(3) . . . 7_575 ?
C6 C7 C16 O2 -64.4(5) . . . . ?
C6 C7 C16 O3 176.3(4) . . . . ?
C7 C8 C9 C5 36.8(6) . . . . ?
C7 C8 C9 C8 -43.9(4) . . . 7_575 ?
C7 C8 C9 C9 -43.9(4) . . . 7_575 ?
C7 C8 C9 C10 -101.7(7) . . . . ?
C7 C8 C9 C10 -145.9(7) . . . 7_575 ?
C7 C8 C9 C11 -170.0(6) . . . . ?
C7 C8 C9 C11 -88.5(7) . . . 7_575 ?
C7 C8 C12 C16 45.6(11) . . . 7_575 ?
C7 C8 C12 O2 30.1(7) . . . 7_575 ?
C7 C8 C12 O3 104.7(4) . . . 7_575 ?
C7 C8 O4 C13 6.8(8) . . . . ?
C7 C8 O4 C13 -16.1(10) . . . 7_575 ?
C7 C8 O4 C16 -88.4(6) . . . 7_575 ?
C7 C8 O4 O4 52.1(4) . . . 7_575 ?
C7 C8 O4 O3 -94.4(5) . . . 7_575 ?
C7 C16 O2 C12 137.3(10) . . . 7_575 ?
C7 C16 O3 C8 -51.1(5) . . . 7_575 ?
C7 C16 O3 C12 -160.4(12) . . . 7_575 ?
C7 C16 O3 C13 4.6(6) . . . . ?
C7 C16 O3 O4 -45.1(5) . . . 7_575 ?
C8 C7 C8 C9 37.2(3) 7_575 . . 7_575 ?
C8 C7 C8 C9 53.4(5) 7_575 . . . ?
C8 C7 C8 C12 174.0(3) 7_575 . . . ?
C8 C7 C8 C16 -165.7(4) 7_575 . . 7_575 ?
C8 C7 C8 O4 -70.2(5) 7_575 . . . ?
C8 C7 C8 O3 -111.6(3) 7_575 . . 7_575 ?
C8 C7 C15 C14 -40.6(3) . . . . ?
C8 C7 C15 C14 40.6(3) 7_575 . . . ?
C8 C7 C16 C8 -13.5(4) . . . 7_575 ?
C8 C7 C16 C12 -81.2(15) 7_575 . . 7_575 ?
C8 C7 C16 C12 -94.7(15) . . . 7_575 ?
C8 C7 C16 O4 32.4(4) . . . 7_575 ?
C8 C7 C16 O4 45.9(4) 7_575 . . 7_575 ?
C8 C7 C16 O2 175.4(4) . . . . ?
C8 C7 C16 O2 -171.2(8) 7_575 . . . ?
C8 C7 C16 O3 56.1(5) . . . . ?
C8 C7 C16 O3 69.5(5) 7_575 . . . ?
C8 C8 C9 C5 80.7(3) 7_575 . . . ?
C8 C8 C9 C9 -0.003(2) 7_575 . . 7_575 ?
C8 C8 C9 C10 -57.8(7) 7_575 . . . ?
C8 C8 C9 C10 -102.0(6) 7_575 . . 7_575 ?
C8 C8 C9 C11 -44.6(6) 7_575 . . 7_575 ?
C8 C8 C9 C11 -126.0(6) 7_575 . . . ?
C8 C8 C12 C16 63.0(18) 7_575 . . 7_575 ?
C8 C8 C12 O2 47.5(16) 7_575 . . 7_575 ?
C8 C8 C12 O3 122.2(12) 7_575 . . 7_575 ?
C8 C8 O4 C13 -45.3(6) 7_575 . . . ?
C8 C8 O4 C13 -68.3(9) 7_575 . . 7_575 ?
C8 C8 O4 C16 -140.5(5) 7_575 . . 7_575 ?
C8 C8 O4 O4 -0.001(1) 7_575 . . 7_575 ?
C8 C8 O4 O3 -146.5(3) 7_575 . . 7_575 ?
C8 C9 C10 C9 44.3(4) 7_575 . . 7_575 ?
C8 C9 C10 C9 86.6(6) . . . 7_575 ?
C8 C9 C10 C10 -135.7(4) 7_575 . . 7_575 ?
C8 C9 C10 C10 -93.4(6) . . . 7_575 ?
C8 C9 C10 C11 -149.0(9) 7_575 . . . ?
C8 C9 C10 C11 86(4) 7_575 . . 7_575 ?
C8 C9 C10 C11 128(4) . . . 7_575 ?
C8 C9 C10 C11 -106.7(10) . . . . ?
C8 C9 C11 C9 57.9(6) 7_575 . . 7_575 ?
C8 C9 C11 C9 122.2(5) . . . 7_575 ?
C8 C9 C11 C10 110.4(9) . . . . ?
C8 C9 C11 C10 23(4) 7_575 . . 7_575 ?
C8 C9 C11 C10 46.1(13) 7_575 . . . ?
C8 C9 C11 C10 87(3) . . . 7_575 ?
C8 C9 C11 C11 57.9(6) 7_575 . . 7_575 ?
C8 C9 C11 C11 122.2(5) . . . 7_575 ?
C8 C16 O2 C12 107(3) 7_575 . . 7_575 ?
C8 C16 O3 C12 -109.4(11) 7_575 . . 7_575 ?
C8 C16 O3 C13 55.7(7) 7_575 . . . ?
C8 C16 O3 O4 6.0(6) 7_575 . . 7_575 ?
C9 C5 C9 C8 -99.2(4) 7_575 . . . ?
C9 C5 C9 C8 -46.6(3) 7_575 . . 7_575 ?
C9 C5 C9 C10 43.5(7) 7_575 . . . ?
C9 C5 C9 C10 83.9(8) 7_575 . . 7_575 ?
C9 C5 C9 C11 40.6(5) 7_575 . . 7_575 ?
C9 C5 C9 C11 107.7(7) 7_575 . . . ?
C9 C8 C9 C5 80.7(3) 7_575 . . . ?
C9 C8 C9 C8 0.003(3) 7_575 . . 7_575 ?
C9 C8 C9 C10 -102.0(6) 7_575 . . 7_575 ?
C9 C8 C9 C10 -57.8(7) 7_575 . . . ?
C9 C8 C9 C11 -44.6(6) 7_575 . . 7_575 ?
C9 C8 C9 C11 -126.0(6) 7_575 . . . ?
C9 C8 C12 C16 159.0(11) 7_575 . . 7_575 ?
C9 C8 C12 C16 168.0(11) . . . 7_575 ?
C9 C8 C12 O2 152.5(5) . . . 7_575 ?
C9 C8 C12 O2 143.5(5) 7_575 . . 7_575 ?
C9 C8 C12 O3 -132.9(4) . . . 7_575 ?
C9 C8 C12 O3 -141.9(6) 7_575 . . 7_575 ?
C9 C8 O4 C13 -141.3(9) . . . 7_575 ?
C9 C8 O4 C13 -94.4(6) 7_575 . . . ?
C9 C8 O4 C13 -118.4(7) . . . . ?
C9 C8 O4 C13 -117.4(9) 7_575 . . 7_575 ?
C9 C8 O4 C16 170.4(7) 7_575 . . 7_575 ?
C9 C8 O4 C16 146.4(8) . . . 7_575 ?
C9 C8 O4 O4 -73.1(4) . . . 7_575 ?
C9 C8 O4 O4 -49.1(3) 7_575 . . 7_575 ?
C9 C8 O4 O3 140.4(5) . . . 7_575 ?
C9 C8 O4 O3 164.4(4) 7_575 . . 7_575 ?
C9 C9 C10 C10 180.000(0) 7_575 . . 7_575 ?
C9 C9 C10 C11 42(4) 7_575 . . 7_575 ?
C9 C9 C10 C11 166.7(11) 7_575 . . . ?
C9 C9 C11 C10 -35(3) 7_575 . . 7_575 ?
C9 C9 C11 C10 -11.8(10) 7_575 . . . ?
C9 C9 C11 C11 0.002(1) 7_575 . . 7_575 ?
C9 C10 C11 C9 6.7(5) 7_575 . . . ?
C9 C10 C11 C9 -6.7(5) . . . 7_575 ?
C9 C10 C11 C10 63(5) . . . 7_575 ?
C9 C10 C11 C10 69(5) 7_575 . . 7_575 ?
C9 C10 C11 C11 -117(5) . . . 7_575 ?
C9 C10 C11 C11 -111(5) 7_575 . . 7_575 ?
C10 C9 C10 C9 180.000(0) 7_575 . . 7_575 ?
C10 C9 C10 C11 -13.3(11) 7_575 . . . ?
C10 C9 C10 C11 -138(4) 7_575 . . 7_575 ?
C10 C9 C11 C9 11.8(10) . . . 7_575 ?
C10 C9 C11 C9 35(3) 7_575 . . 7_575 ?
C10 C9 C11 C10 -23(3) . . . 7_575 ?
C10 C9 C11 C10 23(3) 7_575 . . . ?
C10 C9 C11 C11 11.8(10) . . . 7_575 ?
C10 C9 C11 C11 35(3) 7_575 . . 7_575 ?
C10 C10 C11 C9 -63(5) 7_575 . . . ?
C10 C10 C11 C9 -69(5) 7_575 . . 7_575 ?
C10 C10 C11 C11 180.00(3) 7_575 . . 7_575 ?
C11 C9 C10 C9 -166.7(11) . . . 7_575 ?
C11 C9 C10 C9 -42(4) 7_575 . . 7_575 ?
C11 C9 C10 C10 13.3(11) . . . 7_575 ?
C11 C9 C10 C10 138(4) 7_575 . . 7_575 ?
C11 C9 C10 C11 -125(5) . . . 7_575 ?
C11 C9 C10 C11 125(5) 7_575 . . . ?
C11 C9 C11 C9 -0.002(1) 7_575 . . 7_575 ?
C11 C9 C11 C10 -35(3) 7_575 . . 7_575 ?
C11 C9 C11 C10 -11.8(10) 7_575 . . . ?
C11 C10 C11 C9 117(5) 7_575 . . . ?
C11 C10 C11 C9 111(5) 7_575 . . 7_575 ?
C11 C10 C11 C10 180.00(3) 7_575 . . 7_575 ?
C12 C8 C9 C5 -82.4(5) . . . . ?
C12 C8 C9 C8 -163.1(4) . . . 7_575 ?
C12 C8 C9 C9 -163.1(4) . . . 7_575 ?
C12 C8 C9 C10 139.1(7) . . . . ?
C12 C8 C9 C10 94.9(7) . . . 7_575 ?
C12 C8 C9 C11 70.9(7) . . . . ?
C12 C8 C9 C11 152.3(6) . . . 7_575 ?
C12 C8 O4 C13 123.1(7) . . . . ?
C12 C8 O4 C13 100.2(10) . . . 7_575 ?
C12 C8 O4 C16 27.9(5) . . . 7_575 ?
C12 C8 O4 O4 168.4(4) . . . 7_575 ?
C12 C8 O4 O3 22.0(5) . . . 7_575 ?
C12 C16 O3 C8 109.4(11) 7_575 . . 7_575 ?
C12 C16 O3 C13 165.0(9) 7_575 . . . ?
C12 C16 O3 O4 115.3(10) 7_575 . . 7_575 ?
C13 C13 C14 C15 93.6(2) 7_575 . . . ?
C13 C13 O4 C8 -105.6(5) 7_575 . . . ?
C13 C13 O4 C16 -69.2(4) 7_575 . . 7_575 ?
C13 C13 O4 O4 179.993(6) 7_575 . . 7_575 ?
C13 C13 O4 O3 -18.1(3) 7_575 . . 7_575 ?
C13 C13 O3 C8 -9.1(7) 7_575 . . 7_575 ?
C13 C13 O3 C12 -31.8(10) 7_575 . . 7_575 ?
C13 C13 O3 C16 -40.2(9) 7_575 . . . ?
C13 C13 O3 O4 40.1(6) 7_575 . . 7_575 ?
C13 C14 C15 C7 -11.3(6) . . . . ?
C13 C14 C15 C7 11.3(6) 7_575 . . . ?
C14 C13 O4 C8 -60.1(8) . . . . ?
C14 C13 O4 C13 45.5(7) . . . 7_575 ?
C14 C13 O4 C16 -23.7(8) . . . 7_575 ?
C14 C13 O4 O4 -134.5(7) . . . 7_575 ?
C14 C13 O4 O3 27.4(7) . . . 7_575 ?
C14 C13 O3 C8 92.7(5) . . . 7_575 ?
C14 C13 O3 C12 70.0(8) . . . 7_575 ?
C14 C13 O3 C16 61.6(7) . . . . ?
C14 C13 O3 O4 141.9(7) . . . 7_575 ?
C15 C7 C8 C8 114.8(4) . . . 7_575 ?
C15 C7 C8 C9 152.0(2) . . . 7_575 ?
C15 C7 C8 C9 168.2(3) . . . . ?
C15 C7 C8 C12 -71.2(5) . . . . ?
C15 C7 C8 C16 -50.9(6) . . . 7_575 ?
C15 C7 C8 O4 44.6(6) . . . . ?
C15 C7 C8 O3 3.3(5) . . . 7_575 ?
C15 C7 C16 C8 -139.0(5) . . . 7_575 ?
C15 C7 C16 C12 139.8(15) . . . 7_575 ?
C15 C7 C16 O4 -93.1(3) . . . 7_575 ?
C15 C7 C16 O2 49.8(5) . . . . ?
C15 C7 C16 O3 -69.5(4) . . . . ?
C16 C7 C8 C8 9.0(2) . . . 7_575 ?
C16 C7 C8 C8 165.7(4) 7_575 . . 7_575 ?
C16 C7 C8 C9 -140.9(7) 7_575 . . . ?
C16 C7 C8 C9 46.3(4) . . . 7_575 ?
C16 C7 C8 C9 62.4(5) . . . . ?
C16 C7 C8 C9 -157.1(6) 7_575 . . 7_575 ?
C16 C7 C8 C12 -20.3(5) 7_575 . . . ?
C16 C7 C8 C12 -177.0(4) . . . . ?
C16 C7 C8 C16 -156.7(6) . . . 7_575 ?
C16 C7 C8 O4 95.5(6) 7_575 . . . ?
C16 C7 C8 O4 -61.2(5) . . . . ?
C16 C7 C8 O3 54.1(5) 7_575 . . 7_575 ?
C16 C7 C8 O3 -102.5(4) . . . 7_575 ?
C16 C7 C15 C14 -69.4(3) 7_575 . . . ?
C16 C7 C15 C14 69.4(3) . . . . ?
C16 C7 C16 C8 -34.7(9) 7_575 . . 7_575 ?
C16 C7 C16 C12 -115.9(14) 7_575 . . 7_575 ?
C16 C7 C16 O4 11.2(8) 7_575 . . 7_575 ?
C16 C7 C16 O2 154.1(4) 7_575 . . . ?
C16 C7 C16 O3 34.8(9) 7_575 . . . ?
C16 C8 C9 C5 -73.8(9) 7_575 . . . ?
C16 C8 C9 C8 -154.5(8) 7_575 . . 7_575 ?
C16 C8 C9 C9 -154.5(8) 7_575 . . 7_575 ?
C16 C8 C9 C10 103.5(10) 7_575 . . 7_575 ?
C16 C8 C9 C10 147.8(10) 7_575 . . . ?
C16 C8 C9 C11 161.0(9) 7_575 . . 7_575 ?
C16 C8 C9 C11 79.5(10) 7_575 . . . ?
C16 C8 C12 O2 -15.5(8) 7_575 . . 7_575 ?
C16 C8 C12 O3 59.1(10) 7_575 . . 7_575 ?
C16 C8 O4 C13 72.3(10) 7_575 . . 7_575 ?
C16 C8 O4 C13 95.2(8) 7_575 . . . ?
C16 C8 O4 O4 140.5(5) 7_575 . . 7_575 ?
C16 C8 O4 O3 -5.9(6) 7_575 . . 7_575 ?
O4 C8 C9 C5 161.2(4) . . . . ?
O4 C8 C9 C8 80.5(4) . . . 7_575 ?
O4 C8 C9 C9 80.5(4) . . . 7_575 ?
O4 C8 C9 C10 22.8(8) . . . . ?
O4 C8 C9 C10 -21.5(8) . . . 7_575 ?
O4 C8 C9 C11 36.0(8) . . . 7_575 ?
O4 C8 C9 C11 -45.5(8) . . . . ?
O4 C8 C12 C16 -73.5(11) . . . 7_575 ?
O4 C8 C12 O2 -89.0(6) . . . 7_575 ?
O4 C8 C12 O3 -14.4(3) . . . 7_575 ?
O4 C13 C14 C13 -32.3(6) . . . 7_575 ?
O4 C13 C14 C13 -110.1(18) 7_575 . . 7_575 ?
O4 C13 C14 C15 -17(2) 7_575 . . . ?
O4 C13 C14 C15 61.4(8) . . . . ?
O4 C13 O4 C8 74.5(5) 7_575 . . . ?
O4 C13 O4 C13 -179.993(8) 7_575 . . 7_575 ?
O4 C13 O4 C16 110.9(4) 7_575 . . 7_575 ?
O4 C13 O4 O3 161.9(3) 7_575 . . 7_575 ?
O4 C13 O3 C8 -32.4(5) . . . 7_575 ?
O4 C13 O3 C8 -49.3(4) 7_575 . . 7_575 ?
O4 C13 O3 C12 -71.9(7) 7_575 . . 7_575 ?
O4 C13 O3 C12 -55.1(8) . . . 7_575 ?
O4 C13 O3 C16 -80.3(6) 7_575 . . . ?
O4 C13 O3 C16 -63.4(6) . . . . ?
O4 C13 O3 O4 16.8(3) . . . 7_575 ?
O4 C16 O2 C12 -116.8(13) 7_575 . . 7_575 ?
O4 C16 O3 C8 -6.0(6) 7_575 . . 7_575 ?
O4 C16 O3 C12 -115.3(10) 7_575 . . 7_575 ?
O4 C16 O3 C13 49.7(5) 7_575 . . . ?
O2 C16 O3 C8 -172.5(9) . . . 7_575 ?
O2 C16 O3 C12 78.1(10) . . . 7_575 ?
O2 C16 O3 C13 -116.9(6) . . . . ?
O2 C16 O3 O4 -166.6(5) . . . 7_575 ?
O3 C8 C9 C5 -163.9(5) 7_575 . . . ?
O3 C8 C9 C8 115.4(6) 7_575 . . 7_575 ?
O3 C8 C9 C9 115.4(6) 7_575 . . 7_575 ?
O3 C8 C9 C10 57.6(10) 7_575 . . . ?
O3 C8 C9 C10 13.4(10) 7_575 . . 7_575 ?
O3 C8 C9 C11 -10.6(10) 7_575 . . . ?
O3 C8 C9 C11 70.8(9) 7_575 . . 7_575 ?
O3 C8 C12 C16 -59.1(10) 7_575 . . 7_575 ?
O3 C8 C12 O2 -74.6(5) 7_575 . . 7_575 ?
O3 C8 O4 C13 78.2(9) 7_575 . . 7_575 ?
O3 C8 O4 C13 101.2(6) 7_575 . . . ?
O3 C8 O4 C16 5.9(6) 7_575 . . 7_575 ?
O3 C8 O4 O4 146.5(3) 7_575 . . 7_575 ?
O3 C13 C14 C13 -153.9(4) . . . 7_575 ?
O3 C13 C14 C15 -60.3(6) . . . . ?
O3 C13 O4 C8 60.7(7) . . . . ?
O3 C13 O4 C13 166.3(3) . . . 7_575 ?
O3 C13 O4 C16 97.1(6) . . . 7_575 ?
O3 C13 O4 O4 -13.7(3) . . . 7_575 ?
O3 C13 O4 O3 148.2(5) . . . 7_575 ?
O3 C16 O2 C12 -104.7(10) . . . 7_575 ?

_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 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.794
