# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2368567'
loop_
_audit_author_name
_audit_author_address
'Chengyuan Wang'
;Anhui University
China
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 N O3'
_chemical_formula_sum            'C20 H21 N O3'
_chemical_formula_weight         323.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2173(14)
_cell_length_b                   9.4972(11)
_cell_length_c                   9.5809(10)
_cell_angle_alpha                88.263(9)
_cell_angle_beta                 82.367(10)
_cell_angle_gamma                85.479(11)
_cell_volume                     828.51(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.75
_cell_measurement_theta_min      6.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5757
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.331
_diffrn_reflns_theta_min         6.278
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      '1549 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2305
_reflns_number_total             2933
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.094
_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)+(0.0746P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C00K(H00B,H00C), C00L(H00D,H00F)
1.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00E(H00E), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J)
1.c Idealised Me refined as rotating group:
 C00M(H00K,H00L,H00M), C00N(H00N,H00O,H00P), C00O(H00Q,H00R,H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.28329(11) 0.64621(11) 0.52283(11) 0.0243(3) Uani 1 1 d . . . . .
O002 O 1.09883(12) 0.83578(11) 0.07680(13) 0.0304(3) Uani 1 1 d . . . . .
O003 O 0.31250(12) 0.80611(12) 0.67651(12) 0.0304(3) Uani 1 1 d . . . . .
N004 N 0.19149(14) 0.28271(14) 0.22294(14) 0.0262(3) Uani 1 1 d . . . . .
C005 C 0.46701(16) 0.58972(15) 0.32212(16) 0.0220(3) Uani 1 1 d . . . . .
C006 C 0.55367(16) 0.69711(15) 0.36560(16) 0.0216(3) Uani 1 1 d . . . . .
C007 C 0.50290(16) 0.50472(16) 0.20322(16) 0.0227(3) Uani 1 1 d . . . . .
H007 H 0.591293 0.517747 0.142573 0.027 Uiso 1 1 calc R U . . .
C008 C 0.69751(16) 0.72678(15) 0.28703(16) 0.0221(3) Uani 1 1 d . . . . .
C009 C 0.23953(16) 0.47046(16) 0.37293(16) 0.0228(3) Uani 1 1 d . . . . .
H009 H 0.148662 0.461822 0.431050 0.027 Uiso 1 1 calc R U . . .
C00A C 0.73092(17) 0.86729(16) 0.26028(16) 0.0230(3) Uani 1 1 d . . . . .
H00A H 0.659226 0.941484 0.289874 0.028 Uiso 1 1 calc R U . . .
C00B C 0.36434(17) 0.74792(16) 0.56793(17) 0.0237(3) Uani 1 1 d . . . . .
C00C C 0.33217(16) 0.56907(15) 0.40321(16) 0.0217(3) Uani 1 1 d . . . . .
C00D C 0.27890(16) 0.38269(16) 0.25653(16) 0.0224(3) Uani 1 1 d . . . . .
C00E C 0.86526(17) 0.89999(16) 0.19211(16) 0.0239(3) Uani 1 1 d . . . . .
H00E H 0.885632 0.995972 0.175172 0.029 Uiso 1 1 calc R U . . .
C00F C 0.97207(16) 0.79190(16) 0.14764(16) 0.0238(3) Uani 1 1 d . . . . .
C00G C 0.80628(16) 0.62046(16) 0.24372(17) 0.0236(3) Uani 1 1 d . . . . .
H00G H 0.786495 0.524491 0.261899 0.028 Uiso 1 1 calc R U . . .
C00H C 0.50082(17) 0.77224(16) 0.48287(17) 0.0247(3) Uani 1 1 d . . . . .
H00H H 0.556991 0.844193 0.509643 0.030 Uiso 1 1 calc R U . . .
C00I C 0.94251(17) 0.65154(16) 0.17481(17) 0.0251(3) Uani 1 1 d . . . . .
H00I H 1.014975 0.577608 0.146427 0.030 Uiso 1 1 calc R U . . .
C00J C 0.41475(17) 0.40358(16) 0.17163(16) 0.0240(3) Uani 1 1 d . . . . .
H00J H 0.444841 0.346457 0.091720 0.029 Uiso 1 1 calc R U . . .
C00K C 0.04804(17) 0.26742(17) 0.30536(18) 0.0275(4) Uani 1 1 d . . . . .
H00B H -0.016693 0.227331 0.244697 0.033 Uiso 1 1 calc R U . . .
H00C H 0.003737 0.362283 0.333801 0.033 Uiso 1 1 calc R U . . .
C00L C 0.24797(18) 0.17111(18) 0.12418(18) 0.0306(4) Uani 1 1 d . . . . .
H00D H 0.292420 0.215117 0.035319 0.037 Uiso 1 1 calc R U . . .
H00F H 0.164727 0.119561 0.102372 0.037 Uiso 1 1 calc R U . . .
C00M C 1.21067(18) 0.72956(19) 0.0266(2) 0.0339(4) Uani 1 1 d . . . . .
H00K H 1.170731 0.665138 -0.033986 0.051 Uiso 1 1 calc R U . . .
H00L H 1.244781 0.676344 0.106790 0.051 Uiso 1 1 calc R U . . .
H00M H 1.293126 0.774419 -0.027459 0.051 Uiso 1 1 calc R U . . .
C00N C 0.05316(19) 0.17400(19) 0.4366(2) 0.0386(4) Uani 1 1 d . . . . .
H00N H 0.089679 0.077744 0.409273 0.058 Uiso 1 1 calc R U . . .
H00O H -0.045716 0.172636 0.488731 0.058 Uiso 1 1 calc R U . . .
H00P H 0.118812 0.211433 0.496545 0.058 Uiso 1 1 calc R U . . .
C00O C 0.3621(2) 0.06515(19) 0.1780(2) 0.0386(4) Uani 1 1 d . . . . .
H00Q H 0.396188 -0.004994 0.105619 0.058 Uiso 1 1 calc R U . . .
H00R H 0.317887 0.017507 0.263542 0.058 Uiso 1 1 calc R U . . .
H00S H 0.445446 0.114902 0.199353 0.058 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 C00B 1.3793(18) . ?
O001 C00C 1.3838(18) . ?
O002 C00F 1.3595(18) . ?
O002 C00M 1.430(2) . ?
O003 C00B 1.215(2) . ?
N004 C00D 1.3647(19) . ?
N004 C00K 1.462(2) . ?
N004 C00L 1.460(2) . ?
C005 C006 1.4472(19) . ?
C005 C007 1.404(2) . ?
C005 C00C 1.400(2) . ?
C006 C008 1.478(2) . ?
C006 C00H 1.363(2) . ?
C007 H007 0.9500 . ?
C007 C00J 1.371(2) . ?
C008 C00A 1.402(2) . ?
C008 C00G 1.397(2) . ?
C009 H009 0.9500 . ?
C009 C00C 1.378(2) . ?
C009 C00D 1.404(2) . ?
C00A H00A 0.9500 . ?
C00A C00E 1.375(2) . ?
C00B C00H 1.436(2) . ?
C00D C00J 1.424(2) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.400(2) . ?
C00F C00I 1.391(2) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.388(2) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00B 0.9900 . ?
C00K H00C 0.9900 . ?
C00K C00N 1.521(2) . ?
C00L H00D 0.9900 . ?
C00L H00F 0.9900 . ?
C00L C00O 1.527(2) . ?
C00M H00K 0.9800 . ?
C00M H00L 0.9800 . ?
C00M H00M 0.9800 . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00O H00Q 0.9800 . ?
C00O H00R 0.9800 . ?
C00O H00S 0.9800 . ?

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
C00B O001 C00C 121.81(12) . . ?
C00F O002 C00M 117.53(12) . . ?
C00D N004 C00K 120.33(13) . . ?
C00D N004 C00L 121.33(13) . . ?
C00L N004 C00K 117.24(12) . . ?
C007 C005 C006 126.39(14) . . ?
C00C C005 C006 117.84(14) . . ?
C00C C005 C007 115.75(13) . . ?
C005 C006 C008 121.91(13) . . ?
C00H C006 C005 118.74(14) . . ?
C00H C006 C008 119.34(13) . . ?
C005 C007 H007 118.9 . . ?
C00J C007 C005 122.27(14) . . ?
C00J C007 H007 118.9 . . ?
C00A C008 C006 119.34(14) . . ?
C00G C008 C006 122.84(13) . . ?
C00G C008 C00A 117.74(14) . . ?
C00C C009 H009 119.9 . . ?
C00C C009 C00D 120.27(14) . . ?
C00D C009 H009 119.9 . . ?
C008 C00A H00A 119.3 . . ?
C00E C00A C008 121.38(15) . . ?
C00E C00A H00A 119.3 . . ?
O001 C00B C00H 116.72(13) . . ?
O003 C00B O001 116.04(14) . . ?
O003 C00B C00H 127.23(14) . . ?
O001 C00C C005 121.66(13) . . ?
C009 C00C O001 114.86(13) . . ?
C009 C00C C005 123.47(14) . . ?
N004 C00D C009 122.44(14) . . ?
N004 C00D C00J 120.52(14) . . ?
C009 C00D C00J 117.03(13) . . ?
C00A C00E H00E 120.0 . . ?
C00A C00E C00F 120.03(14) . . ?
C00F C00E H00E 120.0 . . ?
O002 C00F C00E 115.19(13) . . ?
O002 C00F C00I 125.05(14) . . ?
C00I C00F C00E 119.74(14) . . ?
C008 C00G H00G 119.2 . . ?
C00I C00G C008 121.65(14) . . ?
C00I C00G H00G 119.2 . . ?
C006 C00H C00B 123.18(14) . . ?
C006 C00H H00H 118.4 . . ?
C00B C00H H00H 118.4 . . ?
C00F C00I H00I 120.3 . . ?
C00G C00I C00F 119.45(14) . . ?
C00G C00I H00I 120.3 . . ?
C007 C00J C00D 121.15(14) . . ?
C007 C00J H00J 119.4 . . ?
C00D C00J H00J 119.4 . . ?
N004 C00K H00B 108.7 . . ?
N004 C00K H00C 108.7 . . ?
N004 C00K C00N 114.12(13) . . ?
H00B C00K H00C 107.6 . . ?
C00N C00K H00B 108.7 . . ?
C00N C00K H00C 108.7 . . ?
N004 C00L H00D 108.7 . . ?
N004 C00L H00F 108.7 . . ?
N004 C00L C00O 114.17(14) . . ?
H00D C00L H00F 107.6 . . ?
C00O C00L H00D 108.7 . . ?
C00O C00L H00F 108.7 . . ?
O002 C00M H00K 109.5 . . ?
O002 C00M H00L 109.5 . . ?
O002 C00M H00M 109.5 . . ?
H00K C00M H00L 109.5 . . ?
H00K C00M H00M 109.5 . . ?
H00L C00M H00M 109.5 . . ?
C00K C00N H00N 109.5 . . ?
C00K C00N H00O 109.5 . . ?
C00K C00N H00P 109.5 . . ?
H00N C00N H00O 109.5 . . ?
H00N C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
C00L C00O H00Q 109.5 . . ?
C00L C00O H00R 109.5 . . ?
C00L C00O H00S 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
H00Q C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00B C00H C006 -2.3(2) . . . . ?
O002 C00F C00I C00G -177.53(14) . . . . ?
O003 C00B C00H C006 176.88(16) . . . . ?
N004 C00D C00J C007 179.26(14) . . . . ?
C005 C006 C008 C00A 136.15(15) . . . . ?
C005 C006 C008 C00G -47.3(2) . . . . ?
C005 C006 C00H C00B 1.5(2) . . . . ?
C005 C007 C00J C00D 2.0(2) . . . . ?
C006 C005 C007 C00J 178.85(14) . . . . ?
C006 C005 C00C O001 -1.2(2) . . . . ?
C006 C005 C00C C009 179.93(14) . . . . ?
C006 C008 C00A C00E 177.62(14) . . . . ?
C006 C008 C00G C00I -177.48(14) . . . . ?
C007 C005 C006 C008 -1.7(2) . . . . ?
C007 C005 C006 C00H 178.66(14) . . . . ?
C007 C005 C00C O001 -179.78(13) . . . . ?
C007 C005 C00C C009 1.4(2) . . . . ?
C008 C006 C00H C00B -178.17(14) . . . . ?
C008 C00A C00E C00F 0.1(2) . . . . ?
C008 C00G C00I C00F -0.1(2) . . . . ?
C009 C00D C00J C007 0.3(2) . . . . ?
C00A C008 C00G C00I -0.8(2) . . . . ?
C00A C00E C00F O002 177.67(13) . . . . ?
C00A C00E C00F C00I -1.1(2) . . . . ?
C00B O001 C00C C005 0.4(2) . . . . ?
C00B O001 C00C C009 179.33(13) . . . . ?
C00C O001 C00B O003 -177.97(13) . . . . ?
C00C O001 C00B C00H 1.3(2) . . . . ?
C00C C005 C006 C008 179.95(13) . . . . ?
C00C C005 C006 C00H 0.3(2) . . . . ?
C00C C005 C007 C00J -2.7(2) . . . . ?
C00C C009 C00D N004 179.44(14) . . . . ?
C00C C009 C00D C00J -1.6(2) . . . . ?
C00D N004 C00K C00N -85.09(18) . . . . ?
C00D N004 C00L C00O 67.5(2) . . . . ?
C00D C009 C00C O001 -178.15(13) . . . . ?
C00D C009 C00C C005 0.8(2) . . . . ?
C00E C00F C00I C00G 1.1(2) . . . . ?
C00G C008 C00A C00E 0.9(2) . . . . ?
C00H C006 C008 C00A -44.2(2) . . . . ?
C00H C006 C008 C00G 132.43(16) . . . . ?
C00K N004 C00D C009 2.7(2) . . . . ?
C00K N004 C00D C00J -176.26(13) . . . . ?
C00K N004 C00L C00O -100.59(16) . . . . ?
C00L N004 C00D C009 -165.06(14) . . . . ?
C00L N004 C00D C00J 16.0(2) . . . . ?
C00L N004 C00K C00N 83.13(18) . . . . ?
C00M O002 C00F C00E -178.83(14) . . . . ?
C00M O002 C00F C00I -0.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   5.5
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.010
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 94.2
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 138.7
_STOE_evaluation_LANA_max_2theta_desired 138.7
_STOE_evaluation_LANA_mean_redundancy 2.0
_STOE_evaluation_LANA_number_refls_after_OR 5757
_STOE_evaluation_LANA_number_refls_outliers 525
_STOE_evaluation_LANA_number_refls_total 6282
_STOE_evaluation_LANA_number_refls_unique 2933
_STOE_evaluation_LANA_number_refls_written 5757
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          18.8   33.0   47.2   61.4   75.6   89.8  104.0  118.2  132.4
#----------------------------------------------------------------------------
<Resolution>    4.37   2.64   1.90   1.50   1.25   1.09   0.98   0.90   0.85
N(total)          59    209    354    414   1247   1208   1205   1016    570
<Redundancy>     1.5    1.8    1.7    1.4    2.6    2.2    2.1    1.9    1.6
Complet. [%%]    97.4   98.2   96.2   95.0   98.3   99.2   98.9   95.1   75.6
<I/sigma>      123.0   65.3   39.5   19.6   13.2   12.5    9.7    7.1    7.0
R(int)         0.014  0.014  0.025  0.044  0.025  0.026  0.036  0.051  0.073
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     3
_STOE_measurement_max_exposure_per_frame '0.5 s'
_STOE_measurement_mean_exposure_per_frame '0.4 s'
_STOE_measurement_min_exposure_per_frame '0.3 s'
_STOE_measurement_total_exposure_time '11 min'
_STOE_measurement_total_frame_number 1549
_STOE_measurement_total_run_number 27
_STOE_measurement_tube_power     '30.0 W'


# start Validation Reply Form
_vrf_PLAT029_3                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.961 Why?  
RESPONSE: Due to the usage of Cu radiation and the triclinic structure of
the crystal
;
# end Validation Reply Form
####################################################################### 
# 
# 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_7_tw
_database_code_depnum_ccdc_archive 'CCDC 2368568'
loop_
_audit_author_name
_audit_author_address
'Chengyuan Wang'
;Anhui University
China
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_audit_creation_date             2024-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 N2 O2'
_chemical_formula_sum            'C20 H18 N2 O2'
_chemical_formula_weight         318.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.6330(6)
_cell_length_b                   7.5002(7)
_cell_length_c                   17.4918(16)
_cell_angle_alpha                79.488(7)
_cell_angle_beta                 81.308(7)
_cell_angle_gamma                64.528(7)
_cell_volume                     769.83(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5269
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      5.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2488
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        63.996
_diffrn_reflns_theta_max         63.996
_diffrn_reflns_theta_min         5.161
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2056
_reflns_number_total             2488
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.202
_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)+(0.0998P)²+2.7580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2840
_refine_ls_wR_factor_ref         0.2880
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.851(7)
 0.149(7)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C00F(H00D,H00E), C00M(H00F,H00M)
3.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00N(H00N)
3.c Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C00O(H00O,H00P,H00Q)
;
_atom_sites_solution_hydrogens   geom
_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
O001 O 0.7980(5) 0.3288(5) 0.40067(18) 0.0232(8) Uani 1 1 d . . . . .
O002 O 0.9395(6) 0.2267(5) 0.51367(19) 0.0281(9) Uani 1 1 d . . . . .
N003 N 0.5326(6) 0.6034(6) 0.1486(2) 0.0228(9) Uani 1 1 d . . . . .
N004 N 0.4397(8) -0.1451(7) 0.8952(3) 0.0323(11) Uani 1 1 d . . . . .
C005 C 0.4865(8) -0.0031(7) 0.7507(3) 0.0228(11) Uani 1 1 d . . . . .
C006 C 0.9166(8) 0.3985(8) 0.0943(3) 0.0286(12) Uani 1 1 d . . . . .
H00A H 0.854755 0.358347 0.056386 0.043 Uiso 1 1 calc R U . . .
H00B H 0.944634 0.300358 0.141329 0.043 Uiso 1 1 calc R U . . .
H00C H 1.057558 0.405916 0.071481 0.043 Uiso 1 1 calc R U . . .
C007 C 0.4264(8) 0.3784(7) 0.3826(3) 0.0218(10) Uani 1 1 d . . . . .
C008 C 0.6288(8) 0.3902(7) 0.3521(3) 0.0207(10) Uani 1 1 d . . . . .
C009 C 0.2582(8) 0.4485(7) 0.3305(3) 0.0232(11) Uani 1 1 d . . . . .
H009 H 0.117737 0.444019 0.348489 0.028 Uiso 1 1 calc R U . . .
C00A C 0.5729(8) 0.2359(7) 0.5107(3) 0.0219(11) Uani 1 1 d . . . . .
C00B C 0.7806(8) 0.2598(7) 0.4786(3) 0.0211(10) Uani 1 1 d . . . . .
C00C C 0.5467(8) 0.1530(7) 0.5934(3) 0.0205(10) Uani 1 1 d . . . . .
C00D C 0.5002(8) 0.5310(7) 0.2238(3) 0.0221(11) Uani 1 1 d . . . . .
C00E C 0.4598(8) -0.0837(7) 0.8308(3) 0.0246(11) Uani 1 1 d . . . . .
C00F C 0.7501(8) 0.6019(7) 0.1156(3) 0.0243(11) Uani 1 1 d . . . . .
H00D H 0.813426 0.641495 0.154016 0.029 Uiso 1 1 calc R U . . .
H00E H 0.727784 0.701499 0.068378 0.029 Uiso 1 1 calc R U . . .
C00G C 0.2912(8) 0.5225(7) 0.2550(3) 0.0238(11) Uani 1 1 d . . . . .
H00G H 0.172511 0.569981 0.221935 0.029 Uiso 1 1 calc R U . . .
C00H C 0.6699(8) 0.4599(7) 0.2763(3) 0.0223(11) Uani 1 1 d . . . . .
H00H H 0.812210 0.460745 0.258681 0.027 Uiso 1 1 calc R U . . .
C00I C 0.7242(8) 0.0675(7) 0.6419(3) 0.0249(11) Uani 1 1 d . . . . .
H00I H 0.867768 0.061758 0.621569 0.030 Uiso 1 1 calc R U . . .
C00J C 0.3399(8) 0.1554(7) 0.6266(3) 0.0251(11) Uani 1 1 d . . . . .
H00J H 0.216844 0.211578 0.595095 0.030 Uiso 1 1 calc R U . . .
C00K C 0.3077(8) 0.0796(7) 0.7032(3) 0.0245(11) Uani 1 1 d . . . . .
H00K H 0.164925 0.083481 0.723610 0.029 Uiso 1 1 calc R U . . .
C00L C 0.6936(8) -0.0079(7) 0.7184(3) 0.0251(11) Uani 1 1 d . . . . .
H00L H 0.816604 -0.064581 0.749864 0.030 Uiso 1 1 calc R U . . .
C00M C 0.3658(8) 0.6561(7) 0.0926(3) 0.0245(11) Uani 1 1 d . . . . .
H00F H 0.294084 0.561451 0.104809 0.029 Uiso 1 1 calc R U . . .
H00M H 0.443112 0.641301 0.039557 0.029 Uiso 1 1 calc R U . . .
C00N C 0.4069(8) 0.2965(7) 0.4616(3) 0.0220(11) Uani 1 1 d . . . . .
H00N H 0.271943 0.283023 0.481325 0.026 Uiso 1 1 calc R U . . .
C00O C 0.1864(9) 0.8656(8) 0.0929(3) 0.0314(12) Uani 1 1 d . . . . .
H00O H 0.077453 0.890124 0.055797 0.047 Uiso 1 1 calc R U . . .
H00P H 0.255032 0.960752 0.077663 0.047 Uiso 1 1 calc R U . . .
H00Q H 0.110200 0.882103 0.145338 0.047 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 C008 1.376(5) . ?
O001 C00B 1.374(6) . ?
O002 C00B 1.209(6) . ?
N003 C00D 1.351(6) . ?
N003 C00F 1.467(6) . ?
N003 C00M 1.467(6) . ?
N004 C00E 1.148(6) . ?
C005 C00E 1.438(7) . ?
C005 C00K 1.400(7) . ?
C005 C00L 1.392(7) . ?
C006 H00A 0.9800 . ?
C006 H00B 0.9800 . ?
C006 H00C 0.9800 . ?
C006 C00F 1.523(7) . ?
C007 C008 1.401(7) . ?
C007 C009 1.407(7) . ?
C007 C00N 1.417(7) . ?
C008 C00H 1.366(7) . ?
C009 H009 0.9500 . ?
C009 C00G 1.360(7) . ?
C00A C00B 1.479(7) . ?
C00A C00C 1.482(7) . ?
C00A C00N 1.369(7) . ?
C00C C00I 1.404(7) . ?
C00C C00J 1.400(7) . ?
C00D C00G 1.434(7) . ?
C00D C00H 1.418(7) . ?
C00F H00D 0.9900 . ?
C00F H00E 0.9900 . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00L 1.375(7) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.381(7) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00F 0.9900 . ?
C00M H00M 0.9900 . ?
C00M C00O 1.510(7) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?

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
C00B O001 C008 124.2(4) . . ?
C00D N003 C00F 121.6(4) . . ?
C00D N003 C00M 121.7(4) . . ?
C00M N003 C00F 115.9(4) . . ?
C00K C005 C00E 121.3(4) . . ?
C00L C005 C00E 120.3(4) . . ?
C00L C005 C00K 118.4(4) . . ?
H00A C006 H00B 109.5 . . ?
H00A C006 H00C 109.5 . . ?
H00B C006 H00C 109.5 . . ?
C00F C006 H00A 109.5 . . ?
C00F C006 H00B 109.5 . . ?
C00F C006 H00C 109.5 . . ?
C008 C007 C009 116.0(4) . . ?
C008 C007 C00N 118.6(4) . . ?
C009 C007 C00N 125.3(4) . . ?
O001 C008 C007 118.8(4) . . ?
C00H C008 O001 117.3(4) . . ?
C00H C008 C007 123.9(4) . . ?
C007 C009 H009 119.1 . . ?
C00G C009 C007 121.8(4) . . ?
C00G C009 H009 119.1 . . ?
C00B C00A C00C 120.7(4) . . ?
C00N C00A C00B 117.3(4) . . ?
C00N C00A C00C 122.0(4) . . ?
O001 C00B C00A 117.6(4) . . ?
O002 C00B O001 115.2(4) . . ?
O002 C00B C00A 127.2(4) . . ?
C00I C00C C00A 122.7(4) . . ?
C00J C00C C00A 120.6(4) . . ?
C00J C00C C00I 116.8(4) . . ?
N003 C00D C00G 121.6(4) . . ?
N003 C00D C00H 122.0(4) . . ?
C00H C00D C00G 116.4(4) . . ?
N004 C00E C005 178.6(5) . . ?
N003 C00F C006 112.6(4) . . ?
N003 C00F H00D 109.1 . . ?
N003 C00F H00E 109.1 . . ?
C006 C00F H00D 109.1 . . ?
C006 C00F H00E 109.1 . . ?
H00D C00F H00E 107.8 . . ?
C009 C00G C00D 121.9(4) . . ?
C009 C00G H00G 119.0 . . ?
C00D C00G H00G 119.0 . . ?
C008 C00H C00D 120.0(4) . . ?
C008 C00H H00H 120.0 . . ?
C00D C00H H00H 120.0 . . ?
C00C C00I H00I 119.5 . . ?
C00L C00I C00C 121.0(5) . . ?
C00L C00I H00I 119.5 . . ?
C00C C00J H00J 118.7 . . ?
C00K C00J C00C 122.6(4) . . ?
C00K C00J H00J 118.7 . . ?
C005 C00K H00K 120.2 . . ?
C00J C00K C005 119.6(5) . . ?
C00J C00K H00K 120.2 . . ?
C005 C00L H00L 119.2 . . ?
C00I C00L C005 121.6(4) . . ?
C00I C00L H00L 119.2 . . ?
N003 C00M H00F 108.9 . . ?
N003 C00M H00M 108.9 . . ?
N003 C00M C00O 113.3(4) . . ?
H00F C00M H00M 107.7 . . ?
C00O C00M H00F 108.9 . . ?
C00O C00M H00M 108.9 . . ?
C007 C00N H00N 118.4 . . ?
C00A C00N C007 123.2(4) . . ?
C00A C00N H00N 118.4 . . ?
C00M C00O H00O 109.5 . . ?
C00M C00O H00P 109.5 . . ?
C00M C00O H00Q 109.5 . . ?
H00O C00O H00P 109.5 . . ?
H00O C00O H00Q 109.5 . . ?
H00P C00O H00Q 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C008 C00H C00D -178.1(4) . . . . ?
N003 C00D C00G C009 179.6(4) . . . . ?
N003 C00D C00H C008 179.2(4) . . . . ?
C007 C008 C00H C00D 1.8(7) . . . . ?
C007 C009 C00G C00D 0.9(7) . . . . ?
C008 O001 C00B O002 -174.6(4) . . . . ?
C008 O001 C00B C00A 4.8(6) . . . . ?
C008 C007 C009 C00G 0.2(7) . . . . ?
C008 C007 C00N C00A 2.9(7) . . . . ?
C009 C007 C008 O001 178.4(4) . . . . ?
C009 C007 C008 C00H -1.5(7) . . . . ?
C009 C007 C00N C00A -177.9(5) . . . . ?
C00A C00C C00I C00L 180.0(4) . . . . ?
C00A C00C C00J C00K 179.9(4) . . . . ?
C00B O001 C008 C007 -1.6(7) . . . . ?
C00B O001 C008 C00H 178.3(4) . . . . ?
C00B C00A C00C C00I -9.3(7) . . . . ?
C00B C00A C00C C00J 171.3(4) . . . . ?
C00B C00A C00N C007 0.4(7) . . . . ?
C00C C00A C00B O001 177.0(4) . . . . ?
C00C C00A C00B O002 -3.7(8) . . . . ?
C00C C00A C00N C007 179.3(4) . . . . ?
C00C C00I C00L C005 0.1(8) . . . . ?
C00C C00J C00K C005 0.2(8) . . . . ?
C00D N003 C00F C006 79.3(6) . . . . ?
C00D N003 C00M C00O 86.2(6) . . . . ?
C00E C005 C00K C00J 180.0(5) . . . . ?
C00E C005 C00L C00I 179.8(5) . . . . ?
C00F N003 C00D C00G -176.6(4) . . . . ?
C00F N003 C00D C00H 3.7(7) . . . . ?
C00F N003 C00M C00O -103.7(5) . . . . ?
C00G C00D C00H C008 -0.6(7) . . . . ?
C00H C00D C00G C009 -0.7(7) . . . . ?
C00I C00C C00J C00K 0.4(7) . . . . ?
C00J C00C C00I C00L -0.5(7) . . . . ?
C00K C005 C00L C00I 0.5(7) . . . . ?
C00L C005 C00K C00J -0.7(7) . . . . ?
C00M N003 C00D C00G -7.1(7) . . . . ?
C00M N003 C00D C00H 173.1(4) . . . . ?
C00M N003 C00F C006 -90.7(5) . . . . ?
C00N C007 C008 O001 -2.4(7) . . . . ?
C00N C007 C008 C00H 177.7(4) . . . . ?
C00N C007 C009 C00G -179.0(5) . . . . ?
C00N C00A C00B O001 -4.1(6) . . . . ?
C00N C00A C00B O002 175.2(5) . . . . ?
C00N C00A C00C C00I 171.9(5) . . . . ?
C00N C00A C00C C00J -7.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.851(7)
2 0.149(7)


# start Validation Reply Form
_vrf_PLAT084_7_tw                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.29 Report
RESPONSE: Twin crystals may induce large wR2 value.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2368569'
loop_
_audit_author_name
_audit_author_address
'Chengyuan Wang'
;Anhui University
China
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 N2 O2'
_chemical_formula_sum            'C20 H18 N2 O2'
_chemical_formula_weight         318.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4430(8)
_cell_length_b                   13.2770(8)
_cell_length_c                   10.8931(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.297(6)
_cell_angle_gamma                90
_cell_volume                     1633.23(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6955
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.96
_cell_measurement_theta_min      5.29
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6618
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.416
_diffrn_reflns_theta_min         5.294
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      '966 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2475
_reflns_number_total             2935
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.049
_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)+(0.0596P)²+0.1484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0954
_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
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00B,H00F), C00M(H00G,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H),
 C00I(H00I), C00K(H00K)
2.c Idealised Me refined as rotating group:
 C00N(H00L,H00M,H00N), C00O(H00O,H00P,H00Q)
;
_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 0.58847(7) 0.35203(6) 0.48120(8) 0.0221(2) Uani 1 1 d . . . . .
O002 O 0.44975(8) 0.23484(6) 0.45464(9) 0.0289(2) Uani 1 1 d . . . . .
N003 N 0.90207(9) 0.59042(8) 0.56014(9) 0.0239(2) Uani 1 1 d . . . . .
N004 N 0.13622(10) 0.73675(9) -0.18046(10) 0.0305(3) Uani 1 1 d . . . . .
C005 C 0.57781(10) 0.49802(9) 0.34743(10) 0.0196(2) Uani 1 1 d . . . . .
C006 C 0.63642(10) 0.44109(8) 0.44685(11) 0.0197(2) Uani 1 1 d . . . . .
C007 C 0.39838(10) 0.51962(9) 0.17780(11) 0.0203(3) Uani 1 1 d . . . . .
C008 C 0.35826(10) 0.61570(9) 0.20260(11) 0.0201(3) Uani 1 1 d . . . . .
H008 H 0.379937 0.644260 0.283020 0.024 Uiso 1 1 calc R U . . .
C009 C 0.46807(10) 0.46005(9) 0.27948(11) 0.0204(3) Uani 1 1 d . . . . .
C00A C 0.28740(10) 0.66923(9) 0.11095(11) 0.0208(3) Uani 1 1 d . . . . .
H00A H 0.258079 0.733624 0.128828 0.025 Uiso 1 1 calc R U . . .
C00B C 0.79723(10) 0.55965(9) 0.49150(11) 0.0208(3) Uani 1 1 d . . . . .
C00C C 0.74289(10) 0.46885(9) 0.51721(11) 0.0211(3) Uani 1 1 d . . . . .
H00C H 0.779341 0.426663 0.582842 0.025 Uiso 1 1 calc R U . . .
C00D C 0.63444(10) 0.58730(9) 0.32040(11) 0.0211(3) Uani 1 1 d . . . . .
H00D H 0.599109 0.627661 0.252402 0.025 Uiso 1 1 calc R U . . .
C00E C 0.42626(11) 0.37001(9) 0.31166(12) 0.0236(3) Uani 1 1 d . . . . .
H00E H 0.356507 0.343524 0.263275 0.028 Uiso 1 1 calc R U . . .
C00F C 0.48400(11) 0.31308(9) 0.41674(12) 0.0224(3) Uani 1 1 d . . . . .
C00G C 0.25880(10) 0.62848(9) -0.00839(11) 0.0215(3) Uani 1 1 d . . . . .
C00H C 0.29827(11) 0.53286(10) -0.03429(11) 0.0250(3) Uani 1 1 d . . . . .
H00H H 0.278168 0.505228 -0.115396 0.030 Uiso 1 1 calc R U . . .
C00I C 0.73964(10) 0.61780(9) 0.38973(11) 0.0222(3) Uani 1 1 d . . . . .
H00I H 0.774678 0.679121 0.369208 0.027 Uiso 1 1 calc R U . . .
C00J C 0.19041(11) 0.68782(10) -0.10477(11) 0.0237(3) Uani 1 1 d . . . . .
C00K C 0.36713(10) 0.47817(9) 0.05905(12) 0.0235(3) Uani 1 1 d . . . . .
H00K H 0.393125 0.412383 0.042252 0.028 Uiso 1 1 calc R U . . .
C00L C 0.96305(11) 0.52988(10) 0.66316(12) 0.0257(3) Uani 1 1 d . . . . .
H00B H 1.048627 0.545911 0.675002 0.031 Uiso 1 1 calc R U . . .
H00F H 0.953883 0.457795 0.640410 0.031 Uiso 1 1 calc R U . . .
C00M C 0.95059(11) 0.68983(10) 0.54033(12) 0.0275(3) Uani 1 1 d . . . . .
H00G H 0.947709 0.700281 0.449900 0.033 Uiso 1 1 calc R U . . .
H00J H 1.034803 0.691397 0.579815 0.033 Uiso 1 1 calc R U . . .
C00N C 0.91820(12) 0.54633(11) 0.78596(12) 0.0304(3) Uani 1 1 d . . . . .
H00L H 0.834029 0.528704 0.776041 0.046 Uiso 1 1 calc R U . . .
H00M H 0.928609 0.617190 0.810475 0.046 Uiso 1 1 calc R U . . .
H00N H 0.963108 0.503662 0.850345 0.046 Uiso 1 1 calc R U . . .
C00O C 0.88575(14) 0.77652(11) 0.59198(14) 0.0362(3) Uani 1 1 d . . . . .
H00O H 0.801166 0.772913 0.557972 0.054 Uiso 1 1 calc R U . . .
H00P H 0.917951 0.840743 0.568268 0.054 Uiso 1 1 calc R U . . .
H00Q H 0.896463 0.771587 0.682868 0.054 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 C006 1.3804(14) . ?
O001 C00F 1.3850(15) . ?
O002 C00F 1.2065(15) . ?
N003 C00B 1.3694(16) . ?
N003 C00L 1.4626(16) . ?
N003 C00M 1.4614(16) . ?
N004 C00J 1.1495(17) . ?
C005 C006 1.3997(16) . ?
C005 C009 1.4418(17) . ?
C005 C00D 1.4048(16) . ?
C006 C00C 1.3806(17) . ?
C007 C008 1.3969(16) . ?
C007 C009 1.4842(16) . ?
C007 C00K 1.3981(17) . ?
C008 H008 0.9500 . ?
C008 C00A 1.3776(17) . ?
C009 C00E 1.3547(17) . ?
C00A H00A 0.9500 . ?
C00A C00G 1.3973(17) . ?
C00B C00C 1.4053(16) . ?
C00B C00I 1.4224(17) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00D C00I 1.3747(17) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.4401(17) . ?
C00G C00H 1.3915(17) . ?
C00G C00J 1.4387(17) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.3867(18) . ?
C00I H00I 0.9500 . ?
C00K H00K 0.9500 . ?
C00L H00B 0.9900 . ?
C00L H00F 0.9900 . ?
C00L C00N 1.5240(18) . ?
C00M H00G 0.9900 . ?
C00M H00J 0.9900 . ?
C00M C00O 1.5254(19) . ?
C00N H00L 0.9800 . ?
C00N H00M 0.9800 . ?
C00N H00N 0.9800 . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?

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
C006 O001 C00F 122.05(9) . . ?
C00B N003 C00L 121.48(10) . . ?
C00B N003 C00M 120.60(10) . . ?
C00M N003 C00L 117.65(10) . . ?
C006 C005 C009 118.50(11) . . ?
C006 C005 C00D 115.99(10) . . ?
C00D C005 C009 125.48(11) . . ?
O001 C006 C005 120.70(10) . . ?
O001 C006 C00C 115.59(10) . . ?
C00C C006 C005 123.70(11) . . ?
C008 C007 C009 119.74(10) . . ?
C008 C007 C00K 119.70(11) . . ?
C00K C007 C009 120.47(11) . . ?
C007 C008 H008 119.9 . . ?
C00A C008 C007 120.29(11) . . ?
C00A C008 H008 119.9 . . ?
C005 C009 C007 121.01(10) . . ?
C00E C009 C005 119.37(11) . . ?
C00E C009 C007 119.58(11) . . ?
C008 C00A H00A 120.1 . . ?
C008 C00A C00G 119.76(11) . . ?
C00G C00A H00A 120.1 . . ?
N003 C00B C00C 121.60(11) . . ?
N003 C00B C00I 121.22(11) . . ?
C00C C00B C00I 117.18(11) . . ?
C006 C00C C00B 119.84(11) . . ?
C006 C00C H00C 120.1 . . ?
C00B C00C H00C 120.1 . . ?
C005 C00D H00D 119.1 . . ?
C00I C00D C005 121.74(11) . . ?
C00I C00D H00D 119.1 . . ?
C009 C00E H00E 118.9 . . ?
C009 C00E C00F 122.20(11) . . ?
C00F C00E H00E 118.9 . . ?
O001 C00F C00E 117.04(10) . . ?
O002 C00F O001 116.71(11) . . ?
O002 C00F C00E 126.24(11) . . ?
C00A C00G C00J 119.01(11) . . ?
C00H C00G C00A 120.46(11) . . ?
C00H C00G C00J 120.51(11) . . ?
C00G C00H H00H 120.2 . . ?
C00K C00H C00G 119.58(11) . . ?
C00K C00H H00H 120.2 . . ?
C00B C00I H00I 119.2 . . ?
C00D C00I C00B 121.51(11) . . ?
C00D C00I H00I 119.2 . . ?
N004 C00J C00G 178.76(14) . . ?
C007 C00K H00K 119.9 . . ?
C00H C00K C007 120.16(11) . . ?
C00H C00K H00K 119.9 . . ?
N003 C00L H00B 108.7 . . ?
N003 C00L H00F 108.7 . . ?
N003 C00L C00N 114.09(10) . . ?
H00B C00L H00F 107.6 . . ?
C00N C00L H00B 108.7 . . ?
C00N C00L H00F 108.7 . . ?
N003 C00M H00G 108.7 . . ?
N003 C00M H00J 108.7 . . ?
N003 C00M C00O 114.07(11) . . ?
H00G C00M H00J 107.6 . . ?
C00O C00M H00G 108.7 . . ?
C00O C00M H00J 108.7 . . ?
C00L C00N H00L 109.5 . . ?
C00L C00N H00M 109.5 . . ?
C00L C00N H00N 109.5 . . ?
H00L C00N H00M 109.5 . . ?
H00L C00N H00N 109.5 . . ?
H00M C00N H00N 109.5 . . ?
C00M C00O H00O 109.5 . . ?
C00M C00O H00P 109.5 . . ?
C00M C00O H00Q 109.5 . . ?
H00O C00O H00P 109.5 . . ?
H00O C00O H00Q 109.5 . . ?
H00P C00O H00Q 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C006 C00C C00B -178.36(10) . . . . ?
N003 C00B C00C C006 179.17(11) . . . . ?
N003 C00B C00I C00D 179.95(11) . . . . ?
C005 C006 C00C C00B 1.03(17) . . . . ?
C005 C009 C00E C00F 3.84(17) . . . . ?
C005 C00D C00I C00B 0.83(18) . . . . ?
C006 O001 C00F O002 -179.91(10) . . . . ?
C006 O001 C00F C00E -0.34(16) . . . . ?
C006 C005 C009 C007 176.52(10) . . . . ?
C006 C005 C009 C00E -1.42(16) . . . . ?
C006 C005 C00D C00I -1.56(17) . . . . ?
C007 C008 C00A C00G -2.09(17) . . . . ?
C007 C009 C00E C00F -174.13(10) . . . . ?
C008 C007 C009 C005 -58.58(15) . . . . ?
C008 C007 C009 C00E 119.36(12) . . . . ?
C008 C007 C00K C00H 1.08(17) . . . . ?
C008 C00A C00G C00H 2.06(17) . . . . ?
C008 C00A C00G C00J -176.45(10) . . . . ?
C009 C005 C006 O001 -1.80(16) . . . . ?
C009 C005 C006 C00C 178.83(11) . . . . ?
C009 C005 C00D C00I -179.61(11) . . . . ?
C009 C007 C008 C00A -176.00(10) . . . . ?
C009 C007 C00K C00H 177.59(10) . . . . ?
C009 C00E C00F O001 -2.99(17) . . . . ?
C009 C00E C00F O002 176.53(12) . . . . ?
C00A C00G C00H C00K -0.45(17) . . . . ?
C00B N003 C00L C00N -84.05(14) . . . . ?
C00B N003 C00M C00O 74.00(15) . . . . ?
C00C C00B C00I C00D 0.87(17) . . . . ?
C00D C005 C006 O001 -179.99(10) . . . . ?
C00D C005 C006 C00C 0.64(17) . . . . ?
C00D C005 C009 C007 -5.48(17) . . . . ?
C00D C005 C009 C00E 176.58(11) . . . . ?
C00F O001 C006 C005 2.68(16) . . . . ?
C00F O001 C006 C00C -177.91(10) . . . . ?
C00G C00H C00K C007 -1.12(18) . . . . ?
C00I C00B C00C C006 -1.76(16) . . . . ?
C00J C00G C00H C00K 178.03(11) . . . . ?
C00K C007 C008 C00A 0.54(17) . . . . ?
C00K C007 C009 C005 124.91(12) . . . . ?
C00K C007 C009 C00E -57.15(15) . . . . ?
C00L N003 C00B C00C 0.40(17) . . . . ?
C00L N003 C00B C00I -178.63(11) . . . . ?
C00L N003 C00M C00O -100.15(13) . . . . ?
C00M N003 C00B C00C -173.53(11) . . . . ?
C00M N003 C00B C00I 7.44(17) . . . . ?
C00M N003 C00L C00N 90.05(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   5.5
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.020
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 96.0
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 138.9
_STOE_evaluation_LANA_max_2theta_desired 138.9
_STOE_evaluation_LANA_mean_redundancy 2.3
_STOE_evaluation_LANA_number_refls_after_OR 6618
_STOE_evaluation_LANA_number_refls_outliers 691
_STOE_evaluation_LANA_number_refls_total 7309
_STOE_evaluation_LANA_number_refls_unique 2935
_STOE_evaluation_LANA_number_refls_written 6618
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          17.1   31.5   45.9   60.3   74.7   89.1  103.5  117.9  132.3
#----------------------------------------------------------------------------
<Resolution>    4.64   2.75   1.95   1.53   1.25   1.10   0.98   0.90   0.85
N(total)          62    278    470    575   1453   1328   1362   1174    607
<Redundancy>     1.9    2.3    2.1    1.8    3.1    2.5    2.3    2.1    1.6
Complet. [%%]    93.5   97.1   99.5   98.4   98.3   99.2   99.6   98.3   80.1
<I/sigma>      161.6  103.0   49.9   24.4   17.3   17.3   13.4   10.6   10.7
R(int)         0.013  0.018  0.015  0.029  0.019  0.018  0.024  0.030  0.036
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     1
_STOE_measurement_max_exposure_per_frame '0.5 s'
_STOE_measurement_mean_exposure_per_frame '0.4 s'
_STOE_measurement_min_exposure_per_frame '0.3 s'
_STOE_measurement_total_exposure_time '7 min'
_STOE_measurement_total_frame_number 966
_STOE_measurement_total_run_number 12
_STOE_measurement_tube_power     '30.0 W'
