# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2189515'
loop_
_audit_author_name
_audit_author_address
TPAKK
;Tianjin University
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         '0.31(C38 H32 N2 O4)'
_chemical_formula_sum            'C11.692 H9.846 N0.615 O1.231'
_chemical_formula_weight         178.67
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   15.4653(2)
_cell_length_b                   7.64578(9)
_cell_length_c                   25.8740(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3059.45(7)
_cell_formula_units_Z            13
_cell_measurement_reflns_used    6168
_cell_measurement_theta_max      72.9100
_cell_measurement_theta_min      4.4310
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.2606
_exptl_crystal_F_000             1227.8392
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12184
_diffrn_reflns_theta_full        73.0698
_diffrn_reflns_theta_max         73.07
_diffrn_reflns_theta_min         4.46
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9879
_diffrn_measured_fraction_theta_max 0.9879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    3.82    --  -41.12 -37.00 -90.00   99
  2  ω     13.00 114.00   1.00    3.82    --   41.12  57.00  30.00  101
  3  ω     23.00  97.00   1.00    3.82    --   41.12-125.00  90.00   74
  4  ω     76.00 178.00   1.00   15.28    --  105.32  61.00  90.00  102
  5  ω     79.00 178.00   1.00   15.28    --  105.32  45.00   0.00   99
  6  ω     94.00 178.00   1.00   15.28    --  105.32 125.00 -90.00   84
  7  ω     33.00 134.00   1.00   15.28    --  105.32 -61.00-180.00  101
  8  ω   -113.00 -41.00   1.00    3.82    --  -41.12 -57.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0655122000
_diffrn_orient_matrix_UB_12      -0.1454991000
_diffrn_orient_matrix_UB_13      -0.0127733000
_diffrn_orient_matrix_UB_21      0.0734088000
_diffrn_orient_matrix_UB_22      0.1121563000
_diffrn_orient_matrix_UB_23      0.0228430000
_diffrn_orient_matrix_UB_31      -0.0157184000
_diffrn_orient_matrix_UB_32      -0.0827216000
_diffrn_orient_matrix_UB_33      0.0534703000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                2596
_reflns_number_total             3026
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.1063
_refine_diff_density_min         -0.1831
_refine_diff_density_rms         0.0325
_refine_ls_d_res_high            0.8058
_refine_ls_d_res_low             9.9229
_refine_ls_goodness_of_fit_ref   1.0599
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.0599
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.3460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1114
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46a,H46b), C91(H91a,H91b), C18(H18a,H18b)
2.b Aromatic/amide H refined with riding coordinates:
 C59(H59), C100(H100), C16(H16), C20(H20), C31(H31), C38(H38), C39(H39),
 C41(H41), C51(H51), C72(H72)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O7 O 0.474356(9) -0.223907(9) 0.566771(9) 0.0716(3) Uani 1.000000 .
O13 O 0.701419(9) -0.247279(9) 0.495952(9) 0.0915(3) Uani 1.000000 .
N17 N 0.442934(9) 0.246578(9) 0.641219(9) 0.0593(2) Uani 1.000000 .
C32 C 0.402746(9) 0.334127(9) 0.681301(9) 0.0525(3) Uani 1.000000 .
C40 C 0.563779(9) -0.376519(9) 0.509133(9) 0.0579(3) Uani 1.000000 .
C46 C 0.407040(9) 0.102029(9) 0.612036(9) 0.0667(3) Uani 1.000000 .
H46a H 0.345992(9) 0.123611(9) 0.606264(9) 0.0801(4) Uiso 1.000000 R
H46b H 0.435092(9) 0.097197(9) 0.578536(9) 0.0801(4) Uiso 1.000000 R
C48 C 0.458716(9) 0.463859(9) 0.700443(9) 0.0553(3) Uani 1.000000 .
C59 C 0.421004(9) -0.487482(9) 0.525323(9) 0.0597(3) Uani 1.000000 .
H59 H 0.368111(9) -0.479803(9) 0.542273(9) 0.0716(3) Uiso 1.000000 R
C61 C 0.484309(9) -0.363536(9) 0.534471(9) 0.0585(3) Uani 1.000000 .
C79 C 0.536345(9) 0.454427(9) 0.669924(9) 0.0608(3) Uani 1.000000 .
C91 C 0.417441(9) -0.073923(9) 0.638613(9) 0.0685(3) Uani 1.000000 .
H91a H 0.475375(9) -0.083055(9) 0.652722(9) 0.0823(4) Uiso 1.000000 R
H91b H 0.376758(9) -0.082136(9) 0.667042(9) 0.0823(4) Uiso 1.000000 R
C96 C 0.524506(9) 0.317900(9) 0.634420(9) 0.0614(3) Uani 1.000000 .
C100 C 0.320920(9) 0.309188(9) 0.702303(9) 0.0655(3) Uani 1.000000 .
H100 H 0.283652(9) 0.224398(9) 0.689343(9) 0.0786(4) Uiso 1.000000 R
C16 C 0.431826(9) 0.567871(9) 0.741630(9) 0.0715(3) Uani 1.000000 .
H16 H 0.467981(9) 0.654282(9) 0.754779(9) 0.0858(4) Uiso 1.000000 R
C18 C 0.401963(9) -0.223033(9) 0.601368(9) 0.0669(3) Uani 1.000000 .
H18a H 0.348558(9) -0.205126(9) 0.582434(9) 0.0803(4) Uiso 1.000000 R
H18b H 0.398205(9) -0.333186(9) 0.619831(9) 0.0803(4) Uiso 1.000000 R
C20 C 0.663192(9) 0.371271(9) 0.599405(9) 0.1028(4) Uani 1.000000 .
H20 H 0.706941(9) 0.345543(9) 0.575946(9) 0.1234(5) Uiso 1.000000 R
C31 C 0.634834(9) -0.252010(9) 0.519581(9) 0.0719(3) Uani 1.000000 .
H31 H 0.627331(9) -0.172014(9) 0.546284(9) 0.0863(4) Uiso 1.000000 R
C38 C 0.297139(9) 0.414692(9) 0.742994(9) 0.0777(4) Uani 1.000000 .
H38 H 0.242771(9) 0.400027(9) 0.757730(9) 0.0932(4) Uiso 1.000000 R
C39 C 0.612687(9) 0.550790(9) 0.669053(9) 0.0848(4) Uani 1.000000 .
H39 H 0.621263(9) 0.642720(9) 0.692025(9) 0.1017(5) Uiso 1.000000 R
C41 C 0.588413(9) 0.272190(9) 0.598955(9) 0.0825(4) Uani 1.000000 .
H41 H 0.581125(9) 0.179517(9) 0.576085(9) 0.0990(4) Uiso 1.000000 R
C51 C 0.351370(9) 0.541318(9) 0.762566(9) 0.0820(4) Uani 1.000000 .
H51 H 0.333256(9) 0.609575(9) 0.790276(9) 0.0984(5) Uiso 1.000000 R
C72 C 0.674598(9) 0.507551(9) 0.633818(9) 0.1050(4) Uani 1.000000 .
H72 H 0.725782(9) 0.571326(9) 0.632911(9) 0.1260(5) Uiso 1.000000 R


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
O7 C61 1.3645(2) . ?
O7 C18 1.4335(2) . ?
O13 C31 1.1981(2) . ?
N17 C32 1.3820(3) . ?
N17 C46 1.44904(19) . ?
N17 C96 1.38556(18) . ?
C32 C48 1.40657(17) . ?
C32 C100 1.3903(2) . ?
C40 C59 1.3897(2) 5_646 ?
C40 C61 1.3965(2) . ?
C40 C31 1.47880(17) . ?
C46 C91 1.51939(17) . ?
C48 C79 1.4388(2) . ?
C48 C16 1.3932(3) . ?
C59 C61 1.38296(16) . ?
C79 C96 1.4025(2) . ?
C79 C39 1.39186(17) . ?
C91 C18 1.5118(2) . ?
C96 C41 1.3932(2) . ?
C100 C38 1.3764(3) . ?
C16 C51 1.3722(2) . ?
C20 C41 1.38255(17) . ?
C20 C72 1.3819(2) . ?
C38 C51 1.37738(18) . ?
C39 C72 1.3628(3) . ?

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
C18 O7 C61 118.309(10) . . ?
C46 N17 C32 126.027(13) . . ?
C96 N17 C32 108.308(13) . . ?
C96 N17 C46 125.648(16) . . ?
C48 C32 N17 109.211(13) . . ?
C100 C32 N17 129.510(13) . . ?
C100 C32 C48 121.279(16) . . ?
C61 C40 C59 120.223(11) . 5_646 ?
C31 C40 C59 118.235(14) . 5_646 ?
C31 C40 C61 121.494(14) . . ?
C91 C46 N17 113.511(16) . . ?
C79 C48 C32 106.553(15) . . ?
C16 C48 C32 119.222(14) . . ?
C16 C48 C79 134.225(12) . . ?
C61 C59 C40 120.173(14) . 5_646 ?
C40 C61 O7 116.259(11) . . ?
C59 C61 O7 124.131(15) . . ?
C59 C61 C40 119.603(14) . . ?
C96 C79 C48 106.730(11) . . ?
C39 C79 C48 133.643(15) . . ?
C39 C79 C96 119.610(16) . . ?
C18 C91 C46 111.250(17) . . ?
C79 C96 N17 109.185(15) . . ?
C41 C96 N17 129.109(14) . . ?
C41 C96 C79 121.702(12) . . ?
C38 C100 C32 117.503(12) . . ?
C51 C16 C48 119.220(12) . . ?
C91 C18 O7 106.135(11) . . ?
C72 C20 C41 121.693(16) . . ?
C40 C31 O13 124.390(16) . . ?
C51 C38 C100 122.037(14) . . ?
C72 C39 C79 118.581(14) . . ?
C20 C41 C96 116.769(14) . . ?
C38 C51 C16 120.731(16) . . ?
C39 C72 C20 121.619(12) . . ?

_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 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.832
####################################################################### 
# 
# 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_syr-fen
_database_code_depnum_ccdc_archive 'CCDC 2189522'
loop_
_audit_author_name
_audit_author_address
BCP
;Tianjin University
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         '0.33(C36 H32 N2 O2)'
_chemical_formula_sum            'C12 H10.667 N0.667 O0.667'
_chemical_formula_weight         174.89
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.8940(8)
_cell_length_b                   4.9436(3)
_cell_length_c                   23.9680(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.773(6)
_cell_angle_gamma                90
_cell_volume                     1384.44(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1995
_cell_measurement_theta_max      72.8120
_cell_measurement_theta_min      3.8960
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.2585
_exptl_crystal_F_000             557.6386
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4750
_diffrn_reflns_theta_full        73.2036
_diffrn_reflns_theta_max         73.20
_diffrn_reflns_theta_min         3.75
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9689
_diffrn_measured_fraction_theta_max 0.9689
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -15.00   1.00    4.46    --  -41.12 -57.00-150.00   98
  2  ω     28.00  96.00   1.00    4.46    --   41.12-125.00-120.00   68
  3  ω    -27.00  39.00   1.00    4.46    --   41.12 -77.00  60.00   66
  4  ω     33.00 131.00   1.00   41.84    --  105.32 -61.00  30.00   98
  5  ω     37.00 105.00   1.00   41.84    --  105.32-125.00 -30.00   68
  6  ω     44.00 105.00   1.00   41.84    --  105.32-125.00 -90.00   61
  7  ω    142.00 168.00   1.00   41.84    --  105.32  82.00 153.00   26
  8  ω     87.00 177.00   1.00   41.84    --  105.32  45.00-180.00   90
  9  ω     95.00 130.00   1.00   41.84    --  105.32 125.00   0.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1211891000
_diffrn_orient_matrix_UB_12      0.0147938000
_diffrn_orient_matrix_UB_13      0.0138766000
_diffrn_orient_matrix_UB_21      0.0203125000
_diffrn_orient_matrix_UB_22      -0.2711023000
_diffrn_orient_matrix_UB_23      0.0320342000
_diffrn_orient_matrix_UB_31      0.0476927000
_diffrn_orient_matrix_UB_32      0.1531712000
_diffrn_orient_matrix_UB_33      0.0553271000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -14
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -11
_reflns_number_gt                2184
_reflns_number_total             2679
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.5168
_refine_diff_density_min         -0.3627
_refine_diff_density_rms         0.1018
_refine_ls_d_res_high            0.8053
_refine_ls_d_res_low             11.7728
_refine_ls_goodness_of_fit_ref   1.0465
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.0465
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+4.3530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.2715
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C18(H18a,H18b), C36(H36a,H36b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C22(H22), C34(H34), C48(H48), C3AA(H3AA), C0AA(H0AA),
 C1AA(H1AA), C2AA(H2AA), C21(H21)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O4 O 0.839801(9) 1.163970(9) 0.436558(9) 0.0460(5) Uani 1.000000 .
N5 N 0.532540(9) 0.774020(9) 0.345703(9) 0.0473(6) Uani 1.000000 .
C3 C 0.918699(9) 1.324330(9) 0.470130(9) 0.0380(6) Uani 1.000000 .
C8 C 0.607300(9) 0.955690(9) 0.382669(9) 0.0475(7) Uani 1.000000 .
H8a H 0.638330(9) 1.088437(9) 0.359869(9) 0.0570(9) Uiso 1.000000 R
H8b H 0.563471(9) 1.051440(9) 0.406734(9) 0.0570(9) Uiso 1.000000 R
C10 C 0.933040(9) 1.341260(9) 0.528561(9) 0.0403(6) Uani 1.000000 .
H10 H 0.888870(9) 1.234105(9) 0.547989(9) 0.0484(7) Uiso 1.000000 R
C12 C 0.402160(9) 0.444630(9) 0.316919(9) 0.0492(8) Uani 1.000000 .
C14 C 0.986810(9) 1.482240(9) 0.441669(9) 0.0417(6) Uani 1.000000 .
H14 H 0.978528(9) 1.469334(9) 0.402402(9) 0.0500(7) Uiso 1.000000 R
C15 C 0.543891(9) 0.698520(9) 0.291292(9) 0.0441(7) Uani 1.000000 .
C18 C 0.704930(9) 0.805050(9) 0.419598(9) 0.0477(7) Uani 1.000000 .
H18a H 0.673532(9) 0.656262(9) 0.438175(9) 0.0572(9) Uiso 1.000000 R
H18b H 0.753771(9) 0.728590(9) 0.395454(9) 0.0572(9) Uiso 1.000000 R
C22 C 0.619030(9) 0.798220(9) 0.257880(9) 0.0564(7) Uani 1.000000 .
H22 H 0.672222(9) 0.932007(9) 0.271283(9) 0.0677(9) Uiso 1.000000 R
C26 C 0.463900(9) 0.495750(9) 0.271841(9) 0.0487(7) Uani 1.000000 .
C34 C 0.410341(9) 0.613450(9) 0.413331(9) 0.0602(8) Uani 1.000000 .
H34 H 0.442635(9) 0.724837(9) 0.443344(9) 0.0722(10) Uiso 1.000000 R
C36 C 0.777070(9) 0.978950(9) 0.464380(9) 0.0445(7) Uani 1.000000 .
H36a H 0.829201(9) 0.866652(9) 0.490559(9) 0.0534(8) Uiso 1.000000 R
H36b H 0.728468(9) 1.076791(9) 0.485741(9) 0.0534(8) Uiso 1.000000 R
C48 C 0.313420(9) 0.268730(9) 0.323089(9) 0.0697(10) Uani 1.000000 .
H48 H 0.281195(9) 0.154565(9) 0.293561(9) 0.0836(12) Uiso 1.000000 R
C49 C 0.448010(9) 0.617240(9) 0.361831(9) 0.0467(7) Uani 1.000000 .
C3AA C 0.459520(9) 0.390870(9) 0.217029(9) 0.0646(8) Uani 1.000000 .
H3AA H 0.407419(9) 0.255719(9) 0.203064(9) 0.0775(10) Uiso 1.000000 R
C0AA C 0.533601(9) 0.491270(9) 0.184250(9) 0.0735(8) Uani 1.000000 .
H0AA H 0.531090(9) 0.423046(9) 0.147878(9) 0.0883(10) Uiso 1.000000 R
C1AA C 0.611260(9) 0.690910(9) 0.204470(9) 0.0668(8) Uani 1.000000 .
H1AA H 0.659905(9) 0.754991(9) 0.181261(9) 0.0801(9) Uiso 1.000000 R
C2AA C 0.322250(9) 0.435540(9) 0.417831(9) 0.0782(10) Uani 1.000000 .
H2AA H 0.294416(9) 0.429093(9) 0.451577(9) 0.0938(12) Uiso 1.000000 R
C21 C 0.274680(9) 0.267520(9) 0.373530(9) 0.0826(11) Uani 1.000000 .
H21 H 0.215396(9) 0.151697(9) 0.378012(9) 0.0991(13) Uiso 1.000000 R


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
O4 C3 1.36904(18) . ?
O4 C36 1.4227(2) . ?
N5 C8 1.44490(19) . ?
N5 C15 1.3871(3) . ?
N5 C49 1.38066(19) . ?
C3 C10 1.3813(3) . ?
C3 C14 1.3920(2) . ?
C8 C18 1.51729(19) . ?
C10 C14 1.38741(17) 3_786 ?
C12 C26 1.4377(3) . ?
C12 C48 1.39656(16) . ?
C12 C49 1.4017(2) . ?
C15 C22 1.3966(3) . ?
C15 C26 1.40054(14) . ?
C18 C36 1.5110(2) . ?
C22 C1AA 1.3727(3) . ?
C26 C3AA 1.4042(3) . ?
C34 C49 1.3898(3) . ?
C34 C2AA 1.38751(15) . ?
C48 C21 1.3719(3) . ?
C3AA C0AA 1.3779(2) . ?
C0AA C1AA 1.37650(14) . ?
C2AA C21 1.3831(2) . ?

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
C36 O4 C3 117.304(18) . . ?
C15 N5 C8 125.935(13) . . ?
C49 N5 C8 125.038(19) . . ?
C49 N5 C15 108.428(11) . . ?
C10 C3 O4 124.901(14) . . ?
C14 C3 O4 115.752(18) . . ?
C14 C3 C10 119.339(11) . . ?
C18 C8 N5 111.641(6) . . ?
C14 C10 C3 120.150(14) 3_786 . ?
C48 C12 C26 133.733(15) . . ?
C49 C12 C26 106.861(10) . . ?
C49 C12 C48 119.405(18) . . ?
C10 C14 C3 120.501(19) 3_786 . ?
C22 C15 N5 128.999(10) . . ?
C26 C15 N5 109.033(14) . . ?
C26 C15 C22 121.965(18) . . ?
C36 C18 C8 113.966(6) . . ?
C1AA C22 C15 117.360(10) . . ?
C15 C26 C12 106.634(16) . . ?
C3AA C26 C12 134.694(9) . . ?
C3AA C26 C15 118.672(15) . . ?
C2AA C34 C49 116.812(14) . . ?
C18 C36 O4 108.106(17) . . ?
C21 C48 C12 118.750(14) . . ?
C12 C49 N5 109.018(17) . . ?
C34 C49 N5 128.958(13) . . ?
C34 C49 C12 122.014(11) . . ?
C0AA C3AA C26 118.984(10) . . ?
C1AA C0AA C3AA 121.067(18) . . ?
C0AA C1AA C22 121.950(16) . . ?
C21 C2AA C34 121.837(18) . . ?
C2AA C21 C48 121.153(11) . . ?

_olex2_date_sample_data_collection 2021-01-22
_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 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# 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_SYR-SHU-ZUOSHANG-CHANGTIAO
_database_code_depnum_ccdc_archive 'CCDC 2189523'
loop_
_audit_author_name
_audit_author_address
TBCP
;Tianjin University
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         '0.25(C44 H48 N2 O2)'
_chemical_formula_sum            'C11 H12 N0.5 O0.5'
_chemical_formula_weight         159.22
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_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

_symmetry_Int_Tables_number      14
_cell_length_a                   13.3173(3)
_cell_length_b                   10.3531(3)
_cell_length_c                   13.1364(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.635(2)
_cell_angle_gamma                90
_cell_volume                     1811.07(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4446
_cell_measurement_theta_max      71.7570
_cell_measurement_theta_min      5.3460
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.1678
_exptl_crystal_F_000             685.9316
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13892
_diffrn_reflns_theta_full        73.2314
_diffrn_reflns_theta_max         73.23
_diffrn_reflns_theta_min         5.41
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9838
_diffrn_measured_fraction_theta_max 0.9838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00   0.00   1.00    5.61    --  -41.12 -19.00-150.00  121
  2  ω   -116.00 -17.00   1.00    5.61    --  -41.12 -37.00 150.00   99
  3  ω    -92.00  -2.00   1.00    5.61    --  -41.12 125.00   0.00   90
  4  ω     77.00 178.00   1.00   22.45    --  105.32  30.00  90.00  101
  5  ω     94.00 178.00   1.00   22.45    --  105.32 125.00   0.00   84
  6  ω     23.00 109.00   1.00   22.45    --  105.32 -94.00 -60.00   86
  7  ω     77.00 178.00   1.00   22.45    --  105.32  30.00 120.00  101
  8  ω     32.00 131.00   1.00   22.45    --  105.32 -45.00 -90.00   99
  9  ω     23.00 109.00   1.00   22.45    --  105.32 -94.00 -90.00   86
 10  ω   -117.00  -9.00   1.00    5.61    --  -41.12 -77.00  30.00  108
 11  ω   -117.00  -9.00   1.00    5.61    --  -41.12 -77.00 120.00  108
 12  ω      1.00  82.00   1.00    5.61    --   41.12 -99.00-120.00   81
 13  ω     73.00 145.00   1.00   22.45    --  105.32  77.00-150.00   72
 14  ω     73.00 178.00   1.00   22.45    --  105.32  77.00 -90.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0097080000
_diffrn_orient_matrix_UB_12      -0.0617055000
_diffrn_orient_matrix_UB_13      0.1061261000
_diffrn_orient_matrix_UB_21      0.1061150000
_diffrn_orient_matrix_UB_22      -0.0577378000
_diffrn_orient_matrix_UB_23      -0.0097178000
_diffrn_orient_matrix_UB_31      0.0451257000
_diffrn_orient_matrix_UB_32      0.1224708000
_diffrn_orient_matrix_UB_33      0.0489023000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2570
_reflns_number_total             3577
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.9414
_refine_diff_density_min         -0.4279
_refine_diff_density_rms         0.0523
_refine_ls_d_res_high            0.8052
_refine_ls_d_res_low             8.1735
_refine_ls_goodness_of_fit_ref   1.0399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0871
_refine_ls_restrained_S_all      1.0399
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1540P)²+0.9100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2938
_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:
 C30(H30a,H30b), C1AA(H1Aa,H1Ab), C1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C8(H8), C19(H19), C2AA(H2AA), C39(H39), C43(H43), C47(H47),
 C53(H53)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C13(H13a,H13b,H13c), C0AA(H0Aa,H0Ab,H0Ac)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O4 O 0.185460(5) 0.118840(5) 0.492930(5) 0.0904(4) Uani 1.000000 .
N2 N 0.468770(5) 0.302720(5) 0.476720(5) 0.0791(4) Uani 1.000000 .
C6 C 0.022870(5) 0.090020(5) 0.420430(5) 0.0655(4) Uani 1.000000 .
C9 C 0.091920(5) 0.060100(5) 0.497300(5) 0.0691(4) Uani 1.000000 .
C15 C 0.069210(5) -0.026140(5) 0.574150(5) 0.0697(4) Uani 1.000000 .
H15 H 0.117379(5) -0.042234(5) 0.624358(5) 0.0837(4) Uiso 1.000000 R
C17 C 0.045340(5) 0.185550(5) 0.333320(5) 0.0787(4) Uani 1.000000 .
C23 C 0.627150(5) 0.360030(5) 0.434200(5) 0.0695(4) Uani 1.000000 .
C30 C 0.263460(5) 0.071360(5) 0.556490(5) 0.0988(4) Uani 1.000000 .
H30a H 0.257461(5) 0.106070(5) 0.624739(5) 0.1185(5) Uiso 1.000000 R
H30b H 0.260783(5) -0.022148(5) 0.560204(5) 0.1185(5) Uiso 1.000000 R
C31 C 0.557990(5) 0.424680(5) 0.367110(5) 0.0694(4) Uani 1.000000 .
C33 C 0.569230(5) 0.286320(5) 0.500640(5) 0.0711(4) Uani 1.000000 .
C36 C 0.461030(5) 0.387480(5) 0.395390(5) 0.0706(4) Uani 1.000000 .
C5 C 0.731120(5) 0.362120(5) 0.447650(5) 0.0904(4) Uani 1.000000 .
H5 H 0.770764(5) 0.411898(5) 0.404991(5) 0.1085(5) Uiso 1.000000 R
C8 C 0.376440(5) 0.435270(5) 0.347500(5) 0.0903(4) Uani 1.000000 .
H8 H 0.312607(5) 0.407891(5) 0.365738(5) 0.1084(5) Uiso 1.000000 R
C10 C 0.070820(5) 0.318050(5) 0.378010(5) 0.1043(4) Uani 1.000000 .
H10a H 0.015633(5) 0.348149(5) 0.417988(5) 0.1565(6) Uiso 1.000000 GR
H10b H 0.129803(5) 0.311246(5) 0.420348(5) 0.1565(6) Uiso 1.000000 GR
H10c H 0.083025(5) 0.377958(5) 0.323757(5) 0.1565(6) Uiso 1.000000 GR
C13 C 0.133860(5) 0.136290(5) 0.270950(5) 0.1092(4) Uani 1.000000 .
H13a H 0.192726(5) 0.131518(5) 0.313631(5) 0.1638(6) Uiso 1.000000 GR
H13b H 0.118480(5) 0.052004(5) 0.244607(5) 0.1638(6) Uiso 1.000000 GR
H13c H 0.145898(5) 0.194450(5) 0.215491(5) 0.1638(6) Uiso 1.000000 GR
C0AA C -0.045010(5) 0.203230(5) 0.261510(5) 0.0971(4) Uani 1.000000 .
H0Aa H -0.061519(5) 0.122029(5) 0.230260(5) 0.1457(6) Uiso 1.000000 GR
H0Ab H -0.101438(5) 0.233724(5) 0.299490(5) 0.1457(6) Uiso 1.000000 GR
H0Ac H -0.028702(5) 0.265019(5) 0.209771(5) 0.1457(6) Uiso 1.000000 GR
C19 C 0.568520(5) 0.514720(5) 0.287270(5) 0.0910(4) Uani 1.000000 .
H19 H 0.631825(5) 0.540787(5) 0.266259(5) 0.1091(5) Uiso 1.000000 R
C1AA C 0.380660(5) 0.250590(5) 0.536410(5) 0.0980(4) Uani 1.000000 .
H1Aa H 0.394845(5) 0.256324(5) 0.608855(5) 0.1175(5) Uiso 1.000000 R
H1Ab H 0.320897(5) 0.301038(5) 0.521544(5) 0.1175(5) Uiso 1.000000 R
C2AA C 0.612100(5) 0.214160(5) 0.578070(5) 0.0942(4) Uani 1.000000 .
H2AA H 0.572987(5) 0.165354(5) 0.621907(5) 0.1131(5) Uiso 1.000000 R
C39 C 0.774260(5) 0.291250(5) 0.523220(5) 0.1076(4) Uani 1.000000 .
H39 H 0.843682(5) 0.292313(5) 0.531672(5) 0.1292(5) Uiso 1.000000 R
C43 C 0.716370(5) 0.217430(5) 0.587870(5) 0.1071(4) Uani 1.000000 .
H43 H 0.747616(5) 0.169106(5) 0.638800(5) 0.1285(5) Uiso 1.000000 R
C47 C 0.484080(5) 0.562680(5) 0.241600(5) 0.1067(4) Uani 1.000000 .
H47 H 0.490448(5) 0.622121(5) 0.188986(5) 0.1281(5) Uiso 1.000000 R
C53 C 0.389900(5) 0.525600(5) 0.271180(5) 0.1048(4) Uani 1.000000 .
H53 H 0.333952(5) 0.561903(5) 0.239297(5) 0.1257(5) Uiso 1.000000 R
C1 C 0.364410(5) 0.116400(5) 0.507410(5) 0.0969(4) Uani 1.000000 .
H1a H 0.419603(5) 0.063218(5) 0.531805(5) 0.1163(5) Uiso 1.000000 R
H1b H 0.360257(5) 0.108729(5) 0.433891(5) 0.1163(5) Uiso 1.000000 R


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
O4 C9 1.38798(10) . ?
O4 C30 1.41371(10) . ?
N2 C33 1.38134(10) . ?
N2 C36 1.38552(9) . ?
N2 C1AA 1.51767(10) . ?
C6 C9 1.39307(10) . ?
C6 C15 1.39574(9) 3_556 ?
C6 C17 1.54427(9) . ?
C9 C15 1.38368(9) . ?
C17 C10 1.52878(9) . ?
C17 C13 1.53050(10) . ?
C17 C0AA 1.53165(10) . ?
C23 C31 1.43353(10) . ?
C23 C33 1.39785(9) . ?
C23 C5 1.39405(10) . ?
C30 C1 1.56834(10) . ?
C31 C36 1.40153(10) . ?
C31 C19 1.41135(9) . ?
C33 C2AA 1.38051(9) . ?
C36 C8 1.37619(10) . ?
C5 C39 1.35693(9) . ?
C8 C53 1.38414(9) . ?
C19 C47 1.36237(10) . ?
C1AA C1 1.45610(9) . ?
C2AA C43 1.39354(10) . ?
C39 C43 1.38355(9) . ?
C47 C53 1.37194(10) . ?

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
C30 O4 C9 118.499(5) . . ?
C36 N2 C33 108.472(6) . . ?
C1AA N2 C33 126.240(6) . . ?
C1AA N2 C36 124.910(6) . . ?
C15 C6 C9 115.526(6) 3_556 . ?
C17 C6 C9 123.214(6) . . ?
C17 C6 C15 121.254(6) . 3_556 ?
C6 C9 O4 117.266(6) . . ?
C15 C9 O4 121.093(6) . . ?
C15 C9 C6 121.634(6) . . ?
C9 C15 C6 122.835(6) . 3_556 ?
C10 C17 C6 109.520(5) . . ?
C13 C17 C6 109.876(5) . . ?
C13 C17 C10 109.607(5) . . ?
C0AA C17 C6 112.059(5) . . ?
C0AA C17 C10 107.384(5) . . ?
C0AA C17 C13 108.337(5) . . ?
C33 C23 C31 106.472(6) . . ?
C5 C23 C31 134.518(6) . . ?
C5 C23 C33 118.914(6) . . ?
C1 C30 O4 106.344(5) . . ?
C36 C31 C23 107.234(5) . . ?
C19 C31 C23 134.171(6) . . ?
C19 C31 C36 118.548(6) . . ?
C23 C33 N2 109.305(6) . . ?
C2AA C33 N2 128.734(6) . . ?
C2AA C33 C23 121.932(6) . . ?
C31 C36 N2 108.515(6) . . ?
C8 C36 N2 129.326(6) . . ?
C8 C36 C31 122.136(6) . . ?
C39 C5 C23 119.749(6) . . ?
C53 C8 C36 117.523(6) . . ?
C47 C19 C31 118.663(6) . . ?
C1 C1AA N2 108.520(5) . . ?
C43 C2AA C33 117.287(6) . . ?
C43 C39 C5 120.896(6) . . ?
C39 C43 C2AA 121.209(6) . . ?
C53 C47 C19 121.736(6) . . ?
C47 C53 C8 121.355(6) . . ?
C1AA C1 C30 107.561(5) . . ?

_olex2_date_sample_data_collection 2020-12-26
_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 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.489
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2189524'
loop_
_audit_author_name
_audit_author_address
DCP
;Tianjin University
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         '0.44(C27 H22 N2)'
_chemical_formula_sum            'C12 H9.778 N0.889'
_chemical_formula_weight         166.44
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_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

_symmetry_Int_Tables_number      14
_cell_length_a                   9.33316(10)
_cell_length_b                   17.7368(2)
_cell_length_c                   12.51405(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.3756(10)
_cell_angle_gamma                90
_cell_volume                     2049.49(4)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    10463
_cell_measurement_theta_max      72.8550
_cell_measurement_theta_min      4.3310
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.2136
_exptl_crystal_F_000             794.2017
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_unetI/netI     0.0059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19655
_diffrn_reflns_theta_full        73.2110
_diffrn_reflns_theta_max         73.21
_diffrn_reflns_theta_min         4.36
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9898
_diffrn_measured_fraction_theta_max 0.9898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00  -9.00   1.00    9.57    --  -41.12 -77.00-120.00  108
  2  ω    -69.00  32.00   1.00    9.57    --  -41.12  57.00 150.00  101
  3  ω    -31.00  69.00   1.00    9.57    --   41.12 -57.00 -60.00  100
  4  ω     29.00 138.00   1.00   12.79    --  105.32 -77.00-150.00  109
  5  ω     76.00 178.00   1.00   12.79    --  105.32  61.00-180.00  102
  6  ω     33.00 134.00   1.00   12.79    --  105.32 -61.00  30.00  101
  7  ω     94.00 178.00   1.00   12.79    --  105.32 125.00   0.00   84
  8  ω     23.00 109.00   1.00   12.79    --  105.32 -94.00  60.00   86
  9  ω     73.00 178.00   1.00   12.79    --  105.32  77.00-120.00  105
 10  ω   -113.00 -13.00   1.00    9.57    --  -41.12 -57.00 -60.00  100
 11  ω   -113.00 -13.00   1.00    9.57    --  -41.12 -57.00  30.00  100
 12  ω   -113.00 -13.00   1.00    9.57    --  -41.12 -57.00 120.00  100
 13  ω     73.00 178.00   1.00   12.79    --  105.32  77.00 120.00  105
 14  ω     79.00 178.00   1.00   12.79    --  105.32  45.00 -30.00   99
 15  ω     76.00 176.00   1.00   12.79    --  105.32  61.00  30.00  100
 16  ω     79.00 178.00   1.00   12.79    --  105.32  45.00  90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0766158000
_diffrn_orient_matrix_UB_12      -0.0029686000
_diffrn_orient_matrix_UB_13      -0.1176048000
_diffrn_orient_matrix_UB_21      0.0600401000
_diffrn_orient_matrix_UB_22      0.0787428000
_diffrn_orient_matrix_UB_23      -0.0206391000
_diffrn_orient_matrix_UB_31      0.1355136000
_diffrn_orient_matrix_UB_32      -0.0365455000
_diffrn_orient_matrix_UB_33      -0.0350015000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3470
_reflns_number_total             4062
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.3102
_refine_diff_density_min         -0.3335
_refine_diff_density_rms         0.0506
_refine_ls_d_res_high            0.8052
_refine_ls_d_res_low             10.1520
_refine_ls_goodness_of_fit_ref   1.0395
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.0395
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1230P)²+0.4460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2187
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C27(H27a,H27b), C30(H30a,H30b)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C1(H1), C1AA(H1AA), C3(H3), C7(H7), C22(H22), C28(H28), C29(H29),
 C37(H37), C39(H39), C41(H41), C48(H48), C49(H49), C50(H50), C55(H55), C61(H61)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
C0AA C 0.826199(3) 0.461810(3) 0.536010(3) 0.1134(3) Uani 1.000000 .
H0AA H 0.784691(3) 0.432196(3) 0.478368(3) 0.1361(3) Uiso 1.000000 R
C1 C 0.478480(3) 0.341980(3) 0.336500(3) 0.0891(3) Uani 1.000000 .
H1 H 0.414921(3) 0.372604(3) 0.367537(3) 0.1070(3) Uiso 1.000000 R
C1AA C 0.750690(3) 0.726111(3) 0.415700(3) 0.1147(3) Uani 1.000000 .
H1AA H 0.703261(3) 0.722808(3) 0.345154(3) 0.1377(3) Uiso 1.000000 R
C3 C 0.956150(3) 0.476370(3) 0.718600(3) 0.1876(3) Uani 1.000000 .
H3 H 1.001248(3) 0.453927(3) 0.781842(3) 0.2251(4) Uiso 1.000000 R
C7 C 0.775570(3) 0.486981(3) -0.000350(3) 0.0986(3) Uani 1.000000 .
H7 H 0.801987(3) 0.525764(3) -0.043539(3) 0.1183(3) Uiso 1.000000 R
C9 C 0.638149(3) 0.441808(3) 0.131241(3) 0.0657(2) Uani 1.000000 .
C14 C 0.537669(3) 0.537461(3) 0.348101(3) 0.0713(3) Uani 1.000000 .
H14a H 0.483597(3) 0.581504(3) 0.365023(3) 0.0856(3) Uiso 1.000000 R
H14b H 0.535449(3) 0.501020(3) 0.405634(3) 0.0856(3) Uiso 1.000000 R
C16 C 0.702090(3) 0.370779(3) 0.126871(3) 0.0736(3) Uani 1.000000 .
C17 C 0.549731(3) 0.369071(3) 0.253660(3) 0.0689(2) Uani 1.000000 .
C22 C 0.894120(3) 0.430180(3) 0.632800(3) 0.1631(3) Uani 1.000000 .
H22 H 0.898269(3) 0.378038(3) 0.640448(3) 0.1957(4) Uiso 1.000000 R
C27 C 0.464980(3) 0.503639(3) 0.242529(3) 0.0735(3) Uani 1.000000 .
H27a H 0.367878(3) 0.487753(3) 0.251162(3) 0.0882(3) Uiso 1.000000 R
H27b H 0.456517(3) 0.542201(3) 0.187002(3) 0.0882(3) Uiso 1.000000 R
C28 C 0.668800(3) 0.249479(3) 0.242260(3) 0.1045(3) Uani 1.000000 .
H28 H 0.731136(3) 0.217774(3) 0.211776(3) 0.1255(3) Uiso 1.000000 R
C29 C 0.837770(3) 0.417800(3) -0.005641(3) 0.1087(3) Uani 1.000000 .
H29 H 0.904988(3) 0.410351(3) -0.052666(3) 0.1305(3) Uiso 1.000000 R
C30 C 0.693239(3) 0.560000(3) 0.343630(3) 0.0760(3) Uani 1.000000 .
H30a H 0.744847(3) 0.517172(3) 0.319682(3) 0.0912(3) Uiso 1.000000 R
H30b H 0.694691(3) 0.599998(3) 0.290936(3) 0.0912(3) Uiso 1.000000 R
C32 C 0.886410(3) 0.587161(3) 0.617071(3) 0.1050(3) Uani 1.000000 .
C37 C 0.596990(3) 0.224260(3) 0.324529(3) 0.1161(3) Uani 1.000000 .
H37 H 0.611825(3) 0.175066(3) 0.349410(3) 0.1393(3) Uiso 1.000000 R
C39 C 0.952120(3) 0.552990(3) 0.711800(3) 0.1572(3) Uani 1.000000 .
H39 H 0.992974(3) 0.582263(3) 0.770024(3) 0.1886(4) Uiso 1.000000 R
C40 C 0.645691(3) 0.324100(3) 0.205550(3) 0.0754(3) Uani 1.000000 .
C41 C 0.503860(3) 0.270340(3) 0.370580(3) 0.1114(3) Uani 1.000000 .
H41 H 0.457692(3) 0.251735(3) 0.426122(3) 0.1336(3) Uiso 1.000000 R
C42 C 0.824501(3) 0.539510(3) 0.531219(3) 0.0836(3) Uani 1.000000 .
C48 C 0.782320(3) 0.794360(3) 0.462580(3) 0.1553(3) Uani 1.000000 .
H48 H 0.753843(3) 0.838182(3) 0.424505(3) 0.1864(4) Uiso 1.000000 R
C49 C 0.673300(3) 0.501151(3) 0.068160(3) 0.0813(3) Uani 1.000000 .
H49 H 0.630703(3) 0.548350(3) 0.071270(3) 0.0975(3) Uiso 1.000000 R
C50 C 0.854660(3) 0.799130(3) 0.563860(3) 0.1673(3) Uani 1.000000 .
H50 H 0.876968(3) 0.846810(3) 0.592457(3) 0.2008(4) Uiso 1.000000 R
C52 C 0.791080(3) 0.660469(3) 0.475949(3) 0.0873(3) Uani 1.000000 .
C54 C 0.864940(3) 0.663779(3) 0.580490(3) 0.1048(3) Uani 1.000000 .
C55 C 0.803390(3) 0.359249(3) 0.056679(3) 0.0988(3) Uani 1.000000 .
H55 H 0.846802(3) 0.312359(3) 0.052453(3) 0.1185(3) Uiso 1.000000 R
C61 C 0.897490(3) 0.737131(3) 0.627520(3) 0.1469(3) Uani 1.000000 .
H61 H 0.945262(3) 0.742500(3) 0.697691(3) 0.1762(4) Uiso 1.000000 R
N4 N 0.542941(3) 0.439532(3) 0.206960(3) 0.0664(2) Uani 1.000000 .
N5 N 0.767540(3) 0.585562(3) 0.447171(3) 0.0760(2) Uani 1.000000 .


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
C0AA C22 1.40000(5) . ?
C0AA C42 1.37943(7) . ?
C1 C17 1.39593(5) . ?
C1 C41 1.35025(6) . ?
C1AA C48 1.35877(6) . ?
C1AA C52 1.40829(6) . ?
C3 C22 1.40645(5) . ?
C3 C39 1.36184(7) . ?
C7 C29 1.36318(6) . ?
C7 C49 1.39559(5) . ?
C9 C16 1.39849(6) . ?
C9 C49 1.38351(6) . ?
C9 N4 1.39082(5) . ?
C14 C27 1.51803(5) . ?
C14 C30 1.51486(4) . ?
C16 C40 1.44325(5) . ?
C16 C55 1.39613(5) . ?
C17 C40 1.39925(5) . ?
C17 N4 1.37719(6) . ?
C27 N4 1.45423(6) . ?
C28 C37 1.38209(5) . ?
C28 C40 1.40729(6) . ?
C29 C55 1.36475(6) . ?
C30 N5 1.45037(5) . ?
C32 C39 1.39174(5) . ?
C32 C42 1.42182(5) . ?
C32 C54 1.43867(7) . ?
C37 C41 1.37895(5) . ?
C42 N5 1.37592(5) . ?
C48 C50 1.34910(5) . ?
C50 C61 1.38237(6) . ?
C52 C54 1.38830(5) . ?
C52 N5 1.38569(7) . ?
C54 C61 1.44196(6) . ?

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
C42 C0AA C22 116.030(3) . . ?
C41 C1 C17 118.547(3) . . ?
C52 C1AA C48 118.751(3) . . ?
C39 C3 C22 121.940(3) . . ?
C49 C7 C29 121.746(4) . . ?
C49 C9 C16 121.671(3) . . ?
N4 C9 C16 108.609(4) . . ?
N4 C9 C49 129.713(4) . . ?
C30 C14 C27 112.420(3) . . ?
C40 C16 C9 106.857(3) . . ?
C55 C16 C9 119.242(4) . . ?
C55 C16 C40 133.859(4) . . ?
C40 C17 C1 121.824(4) . . ?
N4 C17 C1 129.055(4) . . ?
N4 C17 C40 109.116(3) . . ?
C3 C22 C0AA 120.745(4) . . ?
N4 C27 C14 113.282(3) . . ?
C40 C28 C37 118.663(3) . . ?
C55 C29 C7 121.330(3) . . ?
N5 C30 C14 112.682(3) . . ?
C42 C32 C39 117.705(4) . . ?
C54 C32 C39 134.915(4) . . ?
C54 C32 C42 107.375(3) . . ?
C41 C37 C28 121.538(4) . . ?
C32 C39 C3 119.507(3) . . ?
C17 C40 C16 106.644(4) . . ?
C28 C40 C16 135.108(3) . . ?
C28 C40 C17 118.225(3) . . ?
C37 C41 C1 121.200(3) . . ?
C32 C42 C0AA 124.070(3) . . ?
N5 C42 C0AA 128.831(3) . . ?
N5 C42 C32 107.096(4) . . ?
C50 C48 C1AA 120.598(4) . . ?
C9 C49 C7 116.984(4) . . ?
C61 C50 C48 123.686(4) . . ?
C54 C52 C1AA 121.802(4) . . ?
N5 C52 C1AA 129.316(3) . . ?
N5 C52 C54 108.882(4) . . ?
C52 C54 C32 106.674(4) . . ?
C61 C54 C32 135.325(3) . . ?
C61 C54 C52 117.965(4) . . ?
C29 C55 C16 119.025(4) . . ?
C54 C61 C50 117.161(3) . . ?
C17 N4 C9 108.722(3) . . ?
C27 N4 C9 125.708(4) . . ?
C27 N4 C17 125.015(3) . . ?
C42 N5 C30 125.349(4) . . ?
C52 N5 C30 124.679(4) . . ?
C52 N5 C42 109.971(3) . . ?

_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 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.863
####################################################################### 
# 
# 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_SYR-1
_database_code_depnum_ccdc_archive 'CCDC 2189521'
loop_
_audit_author_name
_audit_author_address
TPAK
;Tianjin University
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         '4(C38 H32 N2 O4)'
_chemical_formula_sum            'C152 H128 N8 O16'
_chemical_formula_weight         2322.75
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.71797(11)
_cell_length_b                   9.51278(8)
_cell_length_c                   18.85041(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.5913(6)
_cell_angle_gamma                90
_cell_volume                     2913.91(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21628
_cell_measurement_theta_max      72.9710
_cell_measurement_theta_min      4.8170
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3236
_exptl_crystal_F_000             1227.8392
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27820
_diffrn_reflns_theta_full        73.0133
_diffrn_reflns_theta_max         73.01
_diffrn_reflns_theta_min         4.83
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9907
_diffrn_measured_fraction_theta_max 0.9907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    3.00    --  -40.87 -37.00 -90.00   98
  2  ω   -113.00 -13.00   1.00    3.00    --  -40.87 -57.00   0.00  100
  3  ω      1.00  82.00   1.00    3.00    --   40.87 -99.00 150.00   81
  4  ω     29.00 134.00   1.00    5.00    --  105.32 -30.00  90.00  105
  5  ω     32.00 117.00   1.00    5.00    --  105.32-125.00   0.00   85
  6  ω     94.00 178.00   1.00    5.00    --  105.32 125.00   0.00   84
  7  ω     79.00 178.00   1.00    5.00    --  105.32  45.00 120.00   99
  8  ω     79.00 178.00   1.00    5.00    --  105.32  45.00  90.00   99
  9  ω     29.00 138.00   1.00    5.00    --  105.32 -77.00   0.00  109
 10  ω   -113.00 -13.00   1.00    3.00    --  -40.87 -57.00-180.00  100
 11  ω    -65.00  34.00   1.00    3.00    --  -40.87  37.00 -30.00   99
 12  ω     79.00 178.00   1.00    5.00    --  105.32  45.00-150.00   99
 13  ω     77.00 178.00   1.00    5.00    --  105.32  30.00  30.00  101
 14  ω     76.00 178.00   1.00    5.00    --  105.32  61.00 150.00  102
 15  ω     77.00 178.00   1.00    5.00    --  105.32  30.00 -60.00  101
 16  ω   -117.00  -8.00   1.00    3.00    --  -40.87 -77.00 120.00  109
 17  ω    -92.00  -2.00   1.00    3.00    --  -40.87 125.00 -30.00   90
 18  ω     23.00 109.00   1.00    5.00    --  105.32 -94.00 120.00   86
 19  ω     76.00 178.00   1.00    5.00    --  105.32  61.00-120.00  102
 20  ω     76.00 178.00   1.00    5.00    --  105.32  61.00 -30.00  102
 21  ω     73.00 178.00   1.00    5.00    --  105.32  77.00  30.00  105
 22  ω   -117.00  -8.00   1.00    3.00    --  -40.87 -77.00 -90.00  109
 23  ω   -117.00  -8.00   1.00    3.00    --  -40.87 -77.00  30.00  109
 24  ω     76.00 178.00   1.00    5.00    --  105.32  61.00 -60.00  102
 25  ω     73.00 178.00   1.00    5.00    --  105.32  77.00   0.00  105
 26  ω     76.00 178.00   1.00    5.00    --  105.32  61.00-150.00  102
 27  ω     76.00 178.00   1.00    5.00    --  105.32  61.00-180.00  102
 28  ω   -117.00  -8.00   1.00    3.00    --  -40.87 -77.00-180.00  109
 29  ω     13.00 113.00   1.00    3.00    --   40.87  57.00  30.00  100
 30  ω     76.00 178.00   1.00    5.00    --  105.32  61.00 120.00  102
 31  ω     73.00 178.00   1.00    5.00    --  105.32  77.00 -90.00  105
 32  ω     73.00 143.00   1.00    5.00    --  105.32  77.00  60.00   70
 33  ω     33.00 134.00   1.00    5.00    --  105.32 -61.00 150.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0937295000
_diffrn_orient_matrix_UB_12      -0.0153823000
_diffrn_orient_matrix_UB_13      -0.0100130000
_diffrn_orient_matrix_UB_21      -0.0122135000
_diffrn_orient_matrix_UB_22      0.0222996000
_diffrn_orient_matrix_UB_23      -0.0828093000
_diffrn_orient_matrix_UB_31      0.0073035000
_diffrn_orient_matrix_UB_32      -0.1596632000
_diffrn_orient_matrix_UB_33      -0.0105764000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2792
_reflns_number_total             2891
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.2650
_refine_diff_density_min         -0.4880
_refine_diff_density_rms         0.1276
_refine_ls_d_res_high            0.8061
_refine_ls_d_res_low             9.1613
_refine_ls_goodness_of_fit_ref   1.0463
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.0463
_refine_ls_shift/su_max          0.0024
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+1.0270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1405
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C25(H25a,H25b), C43(H43a,H43b)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C19(H19), C38(H38), C41(H41), C59(H59), C62(H62), C65(H65),
 C68(H68), C73(H73)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O3 O 0.6355813(10) 0.6905305(10) 0.5802100(10) 0.04742(11) Uani 1.000000 .
O8 O 0.6324099(10) 0.4496405(10) 0.4087086(10) 0.06070(13) Uani 1.000000 .
N9 N 0.6630897(10) 0.4799902(10) 0.6957599(10) 0.04434(12) Uani 1.000000 .
C4 C 0.6184599(10) 0.5791706(10) 0.7310009(10) 0.05287(13) Uani 1.000000 .
H4a H 0.5783891(10) 0.5276930(10) 0.7505756(10) 0.06345(15) Uiso 1.000000 R
H4b H 0.6569638(10) 0.6224489(10) 0.7717242(10) 0.06345(15) Uiso 1.000000 R
C8 C 0.8427496(10) 0.3860996(10) 0.6326502(10) 0.04805(13) Uani 1.000000 .
H8 H 0.8558593(10) 0.3199366(10) 0.6008644(10) 0.05766(16) Uiso 1.000000 R
C10 C 0.5463110(10) 0.3292401(10) 0.6287908(10) 0.05367(14) Uani 1.000000 .
H10 H 0.5066214(10) 0.3683289(10) 0.6500877(10) 0.06440(16) Uiso 1.000000 R
C14 C 0.6876497(10) 0.3175200(10) 0.6145790(10) 0.03959(13) Uani 1.000000 .
C19 C 0.5269204(10) 0.2221394(10) 0.5782190(10) 0.06329(14) Uani 1.000000 .
H19 H 0.4730568(10) 0.1893188(10) 0.5650663(10) 0.07594(17) Uiso 1.000000 R
C24 C 0.6948786(10) 0.6390606(10) 0.4822805(10) 0.03763(12) Uani 1.000000 .
C25 C 0.5740587(10) 0.6946701(10) 0.6809809(10) 0.05234(13) Uani 1.000000 .
H25a H 0.5290880(10) 0.6528668(10) 0.6451507(10) 0.06281(15) Uiso 1.000000 R
H25b H 0.5504431(10) 0.7602497(10) 0.7097968(10) 0.06281(15) Uiso 1.000000 R
C30 C 0.7633299(10) 0.3924405(10) 0.6442389(10) 0.03916(13) Uani 1.000000 .
C38 C 0.7482495(10) 0.8353997(10) 0.5596393(10) 0.03987(12) Uani 1.000000 .
H38 H 0.7473659(10) 0.8928723(10) 0.5993582(10) 0.04784(15) Uiso 1.000000 R
C41 C 0.6356505(10) 0.5225104(10) 0.4616000(10) 0.04382(13) Uani 1.000000 .
H41 H 0.5990720(10) 0.5044646(10) 0.4908116(10) 0.05258(15) Uiso 1.000000 R
C43 C 0.6283193(10) 0.7753098(10) 0.6413500(10) 0.04914(13) Uani 1.000000 .
H43a H 0.6820665(10) 0.7915667(10) 0.6733822(10) 0.05897(15) Uiso 1.000000 R
H43b H 0.6037425(10) 0.8654575(10) 0.6248494(10) 0.05897(15) Uiso 1.000000 R
C45 C 0.6930709(10) 0.7251799(10) 0.5426297(10) 0.03799(12) Uani 1.000000 .
C49 C 0.6273797(10) 0.3766799(10) 0.6467903(10) 0.04221(13) Uani 1.000000 .
C57 C 0.7450310(10) 0.4922600(10) 0.6933504(10) 0.04153(13) Uani 1.000000 .
C59 C 0.8049403(10) 0.5846800(10) 0.7310402(10) 0.05551(14) Uani 1.000000 .
H59 H 0.7930631(10) 0.6493652(10) 0.7641123(10) 0.06661(17) Uiso 1.000000 R
C62 C 0.9012700(10) 0.4789299(10) 0.6688415(10) 0.05875(14) Uani 1.000000 .
H62 H 0.9540447(10) 0.4765290(10) 0.6607916(10) 0.07050(17) Uiso 1.000000 R
C65 C 0.5859495(10) 0.1620402(10) 0.5464202(10) 0.06168(14) Uani 1.000000 .
H65 H 0.5709679(10) 0.0897608(10) 0.5126912(10) 0.07402(17) Uiso 1.000000 R
C68 C 0.8822597(10) 0.5767699(10) 0.7175594(10) 0.06205(14) Uani 1.000000 .
H68 H 0.9229239(10) 0.6382925(10) 0.7415682(10) 0.07446(17) Uiso 1.000000 R
C73 C 0.6663799(10) 0.2083500(10) 0.5643113(10) 0.04959(14) Uani 1.000000 .
H73 H 0.7057293(10) 0.1674823(10) 0.5432194(10) 0.05950(16) Uiso 1.000000 R


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
O3 C43 1.43499(2) . ?
O3 C45 1.36169(3) . ?
O8 C41 1.20504(2) . ?
N9 C4 1.45640(2) . ?
N9 C49 1.38396(2) . ?
N9 C57 1.38619(3) . ?
C4 C25 1.52260(2) . ?
C8 C30 1.39662(3) . ?
C8 C62 1.37430(2) . ?
C10 C19 1.38081(2) . ?
C10 C49 1.39266(2) . ?
C14 C30 1.44529(2) . ?
C14 C49 1.41003(3) . ?
C14 C73 1.39444(2) . ?
C19 C65 1.39213(3) . ?
C24 C38 1.39304(3) 7_666 ?
C24 C41 1.476566(19) . ?
C24 C45 1.40797(2) . ?
C25 C43 1.51259(3) . ?
C30 C57 1.40905(2) . ?
C38 C45 1.383509(19) . ?
C57 C59 1.39513(2) . ?
C59 C68 1.37677(3) . ?
C62 C68 1.39564(2) . ?
C65 C73 1.37939(2) . ?

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
C45 O3 C43 119.0163(12) . . ?
C49 N9 C4 125.2629(14) . . ?
C57 N9 C4 125.2082(11) . . ?
C57 N9 C49 108.2195(15) . . ?
C25 C4 N9 114.3599(15) . . ?
C62 C8 C30 119.1198(14) . . ?
C49 C10 C19 117.6741(16) . . ?
C49 C14 C30 106.6057(12) . . ?
C73 C14 C30 133.6606(16) . . ?
C73 C14 C49 119.7325(14) . . ?
C65 C19 C10 121.6756(14) . . ?
C41 C24 C38 119.0738(14) . 7_666 ?
C45 C24 C38 120.2619(12) . 7_666 ?
C45 C24 C41 120.6527(16) . . ?
C43 C25 C4 114.2132(13) . . ?
C14 C30 C8 134.1213(14) . . ?
C57 C30 C8 119.5403(12) . . ?
C57 C30 C14 106.3196(15) . . ?
C45 C38 C24 120.4976(15) . 7_666 ?
C24 C41 O8 123.1857(18) . . ?
C25 C43 O3 106.5823(10) . . ?
C24 C45 O3 115.5492(12) . . ?
C38 C45 O3 125.2095(15) . . ?
C38 C45 C24 119.2404(17) . . ?
C10 C49 N9 129.4330(16) . . ?
C14 C49 N9 109.3143(14) . . ?
C14 C49 C10 121.2478(13) . . ?
C30 C57 N9 109.4871(12) . . ?
C59 C57 N9 129.2788(15) . . ?
C59 C57 C30 121.2341(16) . . ?
C68 C59 C57 117.6691(14) . . ?
C68 C62 C8 120.6332(16) . . ?
C73 C65 C19 120.8296(13) . . ?
C62 C68 C59 121.7867(12) . . ?
C65 C73 C14 118.8329(16) . . ?

_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 3.331
_oxdiff_exptl_absorpt_empirical_full_min 0.680
