# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_202305104_auto
_database_code_depnum_ccdc_archive 'CCDC 2312830'
loop_
_audit_author_name
_audit_author_address
'Mei guangjian'
;JiangSu normal universtiy
China
;
_audit_update_record             
;
2023-12-08 deposited with the CCDC.	2024-05-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 N3 O'
_chemical_formula_sum            'C24 H23 N3 O'
_chemical_formula_weight         369.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N1O3
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                   8.5178(5)
_cell_length_b                   24.0991(12)
_cell_length_c                   9.5851(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.099(5)
_cell_angle_gamma                90
_cell_volume                     1916.34(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1030
_cell_measurement_theta_min      5.0660
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6618
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.668
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -35.00   1.00    3.00    --  -33.50 178.00  90.00   73
  2  ω    -28.00  29.00   1.00    3.00    --  -33.50  19.00  60.00   57
  3  ω   -100.00 -26.00   1.00    3.00    --  -33.50 -57.00  90.00   74
  4  ω     42.00  72.00   1.00    3.00    --   36.47 -99.00-180.00   30
  5  ω     19.00 102.00   1.00    3.00    --   36.47  57.00 -60.00   83
  6  ω    123.00 149.00   1.00    9.00    --  108.00 111.00-150.00   26
  7  ω    104.00 166.00   1.00    9.00    --  108.00 111.00  30.00   62
  8  ω     89.00 159.00   1.00    9.00    --  108.00  45.00  30.00   70
  9  ω     75.00 134.00   1.00    9.00    --  108.00 -30.00 -60.00   59
 10  ω     61.00 125.00   1.00    9.00    --  108.00 -61.00-120.00   64
 11  ω     37.00  63.00   1.00    9.00    --  108.00 -30.00 -60.00   26
 12  ω     68.00 107.00   1.00    9.00    --  108.00 -94.00-180.00   39
 13  ω    115.00 141.00   1.00    9.00    --  108.00 111.00 -30.00   26
 14  ω     42.00 105.00   1.00    9.00    --  108.00-111.00 150.00   63
 15  ω     61.00 111.00   1.00    9.00    --  108.00 -77.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296782000
_diffrn_orient_matrix_UB_12      0.0630187000
_diffrn_orient_matrix_UB_13      -0.0001474000
_diffrn_orient_matrix_UB_21      -0.0465801000
_diffrn_orient_matrix_UB_22      0.0001897000
_diffrn_orient_matrix_UB_23      -0.1648746000
_diffrn_orient_matrix_UB_31      -0.1771582000
_diffrn_orient_matrix_UB_32      0.0105096000
_diffrn_orient_matrix_UB_33      0.0042633000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2430
_reflns_number_total             3401
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.034
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_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:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O1 O 0.1332(2) 0.43370(6) 0.08167(16) 0.0557(4) Uani 1 1 d . . . . .
N1 N 0.2915(2) 0.37144(8) 0.2570(2) 0.0512(4) Uani 1 1 d . . . . .
N2 N 0.3084(2) 0.45718(7) 0.39136(18) 0.0445(4) Uani 1 1 d . . . . .
N3 N 0.1442(3) 0.63665(9) 0.3266(3) 0.0640(6) Uani 1 1 d . . . . .
H3 H 0.156(3) 0.6501(12) 0.410(3) 0.070(8) Uiso 1 1 d . . . . .
C1 C 0.2469(3) 0.38967(11) 0.1099(3) 0.0618(6) Uani 1 1 d . . . . .
H1A H 0.3438 0.4014 0.0810 0.074 Uiso 1 1 calc R . . . .
H1B H 0.2029 0.3582 0.0507 0.074 Uiso 1 1 calc R . . . .
C2 C 0.3949(3) 0.40954(9) 0.3522(3) 0.0516(5) Uani 1 1 d . . . . .
H2A H 0.4784 0.4227 0.3064 0.062 Uiso 1 1 calc R . . . .
H2B H 0.4471 0.3899 0.4386 0.062 Uiso 1 1 calc R . . . .
C3 C 0.1999(3) 0.48587(9) 0.1361(2) 0.0518(5) Uani 1 1 d . . . . .
H3A H 0.1315 0.5152 0.0863 0.062 Uiso 1 1 calc R . . . .
H3B H 0.3049 0.4899 0.1140 0.062 Uiso 1 1 calc R . . . .
C4 C 0.2183(2) 0.49392(9) 0.2937(2) 0.0433(5) Uani 1 1 d . . . . .
C5 C 0.1579(2) 0.53493(9) 0.3645(2) 0.0434(5) Uani 1 1 d . . . . .
C6 C 0.2116(2) 0.52327(9) 0.5144(2) 0.0451(5) Uani 1 1 d . . . . .
C7 C 0.3051(2) 0.47491(9) 0.5285(2) 0.0439(5) Uani 1 1 d . . . . .
C8 C 0.3761(3) 0.45234(11) 0.6616(2) 0.0553(6) Uani 1 1 d . . . . .
H8 H 0.4404 0.4208 0.6698 0.066 Uiso 1 1 calc R . . . .
C9 C 0.3469(3) 0.47883(12) 0.7807(2) 0.0652(7) Uani 1 1 d . . . . .
H9 H 0.3925 0.4648 0.8712 0.078 Uiso 1 1 calc R . . . .
C10 C 0.2513(3) 0.52578(12) 0.7691(3) 0.0666(7) Uani 1 1 d . . . . .
H10 H 0.2331 0.5423 0.8517 0.080 Uiso 1 1 calc R . . . .
C11 C 0.1824(3) 0.54870(11) 0.6374(3) 0.0572(6) Uani 1 1 d . . . . .
H11 H 0.1182 0.5802 0.6306 0.069 Uiso 1 1 calc R . . . .
C12 C 0.1759(3) 0.34118(8) 0.3117(2) 0.0465(5) Uani 1 1 d . . . . .
C13 C 0.0238(3) 0.32924(10) 0.2282(3) 0.0603(6) Uani 1 1 d . . . . .
H13 H -0.0069 0.3438 0.1362 0.072 Uiso 1 1 calc R . . . .
C14 C -0.0823(3) 0.29605(11) 0.2803(3) 0.0718(7) Uani 1 1 d . . . . .
H14 H -0.1829 0.2882 0.2221 0.086 Uiso 1 1 calc R . . . .
C15 C -0.0422(3) 0.27468(11) 0.4154(3) 0.0678(7) Uani 1 1 d . . . . .
H15 H -0.1125 0.2514 0.4490 0.081 Uiso 1 1 calc R . . . .
C16 C 0.1045(3) 0.28847(12) 0.5000(3) 0.0742(8) Uani 1 1 d . . . . .
H16 H 0.1319 0.2755 0.5938 0.089 Uiso 1 1 calc R . . . .
C17 C 0.2124(3) 0.32096(12) 0.4501(3) 0.0658(7) Uani 1 1 d . . . . .
H17 H 0.3114 0.3295 0.5103 0.079 Uiso 1 1 calc R . . . .
C18 C 0.0575(3) 0.58408(10) 0.3036(3) 0.0558(6) Uani 1 1 d . . . . .
H18A H 0.0176 0.5785 0.2015 0.067 Uiso 1 1 calc R . . . .
H18B H -0.0349 0.5862 0.3467 0.067 Uiso 1 1 calc R . . . .
C19 C 0.2597(3) 0.65277(9) 0.2555(3) 0.0540(5) Uani 1 1 d . . . . .
C20 C 0.3710(3) 0.69433(10) 0.3141(3) 0.0647(7) Uani 1 1 d . . . . .
H20 H 0.3708 0.7087 0.4041 0.078 Uiso 1 1 calc R . . . .
C21 C 0.4803(3) 0.71410(12) 0.2400(4) 0.0769(8) Uani 1 1 d . . . . .
H21 H 0.5508 0.7424 0.2794 0.092 Uiso 1 1 calc R . . . .
C22 C 0.4866(3) 0.69243(13) 0.1082(3) 0.0796(8) Uani 1 1 d . . . . .
H22 H 0.5621 0.7054 0.0595 0.096 Uiso 1 1 calc R . . . .
C23 C 0.3804(3) 0.65153(12) 0.0499(3) 0.0718(7) Uani 1 1 d . . . . .
H23 H 0.3838 0.6369 -0.0391 0.086 Uiso 1 1 calc R . . . .
C24 C 0.2677(3) 0.63167(10) 0.1215(3) 0.0607(6) Uani 1 1 d . . . . .
H24 H 0.1964 0.6039 0.0799 0.073 Uiso 1 1 calc R . . . .


_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
O1 C1 1.421(3) . ?
O1 C3 1.429(3) . ?
N1 C1 1.442(3) . ?
N1 C2 1.445(3) . ?
N1 C12 1.418(3) . ?
N2 C2 1.458(3) . ?
N2 C4 1.387(3) . ?
N2 C7 1.388(3) . ?
N3 H3 0.85(3) . ?
N3 C18 1.458(3) . ?
N3 C19 1.373(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.495(3) . ?
C4 C5 1.364(3) . ?
C5 C6 1.433(3) . ?
C5 C18 1.499(3) . ?
C6 C7 1.401(3) . ?
C6 C11 1.400(3) . ?
C7 C8 1.392(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(3) . ?
C12 C17 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(3) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.405(3) . ?
C19 C24 1.397(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?

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
C1 O1 C3 112.98(18) . . ?
C1 N1 C2 114.31(19) . . ?
C12 N1 C1 117.8(2) . . ?
C12 N1 C2 117.89(17) . . ?
C4 N2 C2 124.29(18) . . ?
C4 N2 C7 108.41(17) . . ?
C7 N2 C2 127.26(18) . . ?
C18 N3 H3 114.9(19) . . ?
C19 N3 H3 114.7(19) . . ?
C19 N3 C18 124.5(2) . . ?
O1 C1 N1 115.54(18) . . ?
O1 C1 H1A 108.4 . . ?
O1 C1 H1B 108.4 . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 N2 113.07(17) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
N2 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O1 C3 H3A 108.5 . . ?
O1 C3 H3B 108.5 . . ?
O1 C3 C4 115.18(17) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
N2 C4 C3 120.97(19) . . ?
C5 C4 N2 109.88(18) . . ?
C5 C4 C3 129.1(2) . . ?
C4 C5 C6 106.62(18) . . ?
C4 C5 C18 128.7(2) . . ?
C6 C5 C18 124.70(19) . . ?
C7 C6 C5 107.76(18) . . ?
C11 C6 C5 132.9(2) . . ?
C11 C6 C7 119.2(2) . . ?
N2 C7 C6 107.32(18) . . ?
N2 C7 C8 130.5(2) . . ?
C8 C7 C6 122.2(2) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 C7 117.1(2) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 120.8 . . ?
C10 C11 C6 118.3(2) . . ?
C10 C11 H11 120.8 . . ?
C13 C12 N1 121.9(2) . . ?
C17 C12 N1 120.8(2) . . ?
C17 C12 C13 117.2(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.1(2) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.9(2) . . ?
C16 C17 H17 119.6 . . ?
N3 C18 C5 113.78(19) . . ?
N3 C18 H18A 108.8 . . ?
N3 C18 H18B 108.8 . . ?
C5 C18 H18A 108.8 . . ?
C5 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N3 C19 C20 119.8(2) . . ?
N3 C19 C24 122.8(2) . . ?
C24 C19 C20 117.2(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 H24 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 N2 57.1(3) . . . . ?
O1 C3 C4 C5 -123.5(2) . . . . ?
N1 C12 C13 C14 174.9(2) . . . . ?
N1 C12 C17 C16 -175.5(2) . . . . ?
N2 C4 C5 C6 -0.4(2) . . . . ?
N2 C4 C5 C18 178.41(19) . . . . ?
N2 C7 C8 C9 -178.1(2) . . . . ?
N3 C19 C20 C21 -175.2(2) . . . . ?
N3 C19 C24 C23 176.1(2) . . . . ?
C1 O1 C3 C4 -78.0(2) . . . . ?
C1 N1 C2 N2 77.2(2) . . . . ?
C1 N1 C12 C13 -0.2(3) . . . . ?
C1 N1 C12 C17 177.9(2) . . . . ?
C2 N1 C1 O1 -73.0(3) . . . . ?
C2 N1 C12 C13 143.5(2) . . . . ?
C2 N1 C12 C17 -38.4(3) . . . . ?
C2 N2 C4 C3 1.7(3) . . . . ?
C2 N2 C4 C5 -177.74(17) . . . . ?
C2 N2 C7 C6 177.93(17) . . . . ?
C2 N2 C7 C8 -2.2(3) . . . . ?
C3 O1 C1 N1 72.3(3) . . . . ?
C3 C4 C5 C6 -179.83(19) . . . . ?
C3 C4 C5 C18 -1.0(3) . . . . ?
C4 N2 C2 N1 -57.7(2) . . . . ?
C4 N2 C7 C6 0.0(2) . . . . ?
C4 N2 C7 C8 179.9(2) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C4 C5 C6 C11 -176.6(2) . . . . ?
C4 C5 C18 N3 -107.7(3) . . . . ?
C5 C6 C7 N2 -0.3(2) . . . . ?
C5 C6 C7 C8 179.84(18) . . . . ?
C5 C6 C11 C10 178.5(2) . . . . ?
C6 C5 C18 N3 70.9(3) . . . . ?
C6 C7 C8 C9 1.8(3) . . . . ?
C7 N2 C2 N1 124.7(2) . . . . ?
C7 N2 C4 C3 179.74(17) . . . . ?
C7 N2 C4 C5 0.3(2) . . . . ?
C7 C6 C11 C10 1.8(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C11 C6 C7 N2 177.20(18) . . . . ?
C11 C6 C7 C8 -2.7(3) . . . . ?
C12 N1 C1 O1 72.0(3) . . . . ?
C12 N1 C2 N2 -67.8(2) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C13 C12 C17 C16 2.7(4) . . . . ?
C13 C14 C15 C16 2.1(4) . . . . ?
C14 C15 C16 C17 -2.7(5) . . . . ?
C15 C16 C17 C12 0.3(5) . . . . ?
C17 C12 C13 C14 -3.3(4) . . . . ?
C18 N3 C19 C20 -159.7(2) . . . . ?
C18 N3 C19 C24 23.8(4) . . . . ?
C18 C5 C6 C7 -178.48(18) . . . . ?
C18 C5 C6 C11 4.6(4) . . . . ?
C19 N3 C18 C5 73.0(3) . . . . ?
C19 C20 C21 C22 -2.0(4) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C19 -0.2(4) . . . . ?
C24 C19 C20 C21 1.5(4) . . . . ?

_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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_202305125_auto
_database_code_depnum_ccdc_archive 'CCDC 2312831'
loop_
_audit_author_name
_audit_author_address
'Mei guangjian'
;JiangSu normal universtiy
China
;
_audit_update_record             
;
2023-12-08 deposited with the CCDC.	2024-05-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 N2 O'
_chemical_formula_sum            'C18 H18 N2 O'
_chemical_formula_weight         278.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2O2
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8575(6)
_cell_length_b                   12.2410(4)
_cell_length_c                   14.9618(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.113(4)
_cell_angle_gamma                90
_cell_volume                     2904.24(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.0100
_cell_measurement_theta_min      4.5330
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5200
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.563
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -35.00   1.00    1.00    --  -33.50 178.00 150.00   73
  2  ω   -102.00 -15.00   1.00    1.00    --  -33.50 -57.00  30.00   87
  3  ω   -108.00 -35.00   1.00    1.00    --  -33.50 178.00-150.00   73
  4  ω    -46.00  35.00   1.00    1.00    --  -33.50  57.00-180.00   81
  5  ω     42.00  76.00   1.00    1.00    --   36.47 -99.00  60.00   34
  6  ω     39.00 131.00   1.00    2.50    --  108.00 -30.00-180.00   92
  7  ω     50.00  95.00   1.00    2.50    --  108.00 -94.00  90.00   45
  8  ω     43.00  97.00   1.00    2.50    --  108.00 -94.00-120.00   54
  9  ω     67.00 108.00   1.00    2.50    --  108.00-111.00  30.00   41
 10  ω     44.00 115.00   1.00    2.50    --  108.00 -45.00 120.00   71
 11  ω    109.00 153.00   1.00    2.50    --  108.00  45.00 -90.00   44
 12  ω    117.00 165.00   1.00    2.50    --  108.00 111.00 120.00   48
 13  ω    104.00 174.00   1.00    2.50    --  108.00 111.00 -90.00   70
 14  ω     39.00  70.00   1.00    2.50    --  108.00 -30.00 -30.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0740914500
_diffrn_orient_matrix_UB_12      0.0425376500
_diffrn_orient_matrix_UB_13      0.0567467000
_diffrn_orient_matrix_UB_21      0.0544098500
_diffrn_orient_matrix_UB_22      -0.0103045500
_diffrn_orient_matrix_UB_23      0.0849933000
_diffrn_orient_matrix_UB_31      0.0315062500
_diffrn_orient_matrix_UB_32      0.1178869500
_diffrn_orient_matrix_UB_33      -0.0130597000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1956
_reflns_number_total             2520
_reflns_odcompleteness_completeness 96.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.051
_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)+(0.0658P)²+0.4949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1377
_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:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.84905(10) 0.52142(12) 0.70562(9) 0.0697(4) Uani 1 1 d . . . . .
N1 N 0.78934(10) 0.60144(12) 0.52233(10) 0.0540(4) Uani 1 1 d . . . . .
N2 N 0.91163(10) 0.49353(13) 0.56024(11) 0.0584(4) Uani 1 1 d . . . . .
C1 C 0.57640(16) 0.61932(17) 0.44672(18) 0.0786(7) Uani 1 1 d . . . . .
H1 H 0.5239 0.6295 0.4730 0.094 Uiso 1 1 calc R . . . .
C2 C 0.5840(2) 0.6053(2) 0.3559(2) 0.0934(9) Uani 1 1 d . . . . .
H2 H 0.5357 0.6063 0.3206 0.112 Uiso 1 1 calc R . . . .
C3 C 0.6623(2) 0.58949(18) 0.31543(17) 0.0890(8) Uani 1 1 d . . . . .
H3 H 0.6649 0.5797 0.2539 0.107 Uiso 1 1 calc R . . . .
C4 C 0.73563(17) 0.58809(15) 0.36465(14) 0.0716(6) Uani 1 1 d . . . . .
H4 H 0.7879 0.5785 0.3376 0.086 Uiso 1 1 calc R . . . .
C5 C 0.72828(13) 0.60164(13) 0.45657(13) 0.0557(5) Uani 1 1 d . . . . .
C6 C 0.65010(13) 0.61783(14) 0.49861(14) 0.0578(5) Uani 1 1 d . . . . .
C7 C 0.66502(13) 0.62645(14) 0.59247(13) 0.0572(5) Uani 1 1 d . . . . .
C8 C 0.74987(13) 0.61496(14) 0.60444(13) 0.0544(4) Uani 1 1 d . . . . .
C9 C 0.80106(14) 0.61898(17) 0.68804(13) 0.0658(5) Uani 1 1 d . . . . .
H9A H 0.8396 0.6804 0.6844 0.079 Uiso 1 1 calc R . . . .
H9B H 0.7636 0.6321 0.7381 0.079 Uiso 1 1 calc R . . . .
C10 C 0.92356(14) 0.5138(2) 0.65374(15) 0.0724(6) Uani 1 1 d . . . . .
H10A H 0.9582 0.4556 0.6781 0.087 Uiso 1 1 calc R . . . .
H10B H 0.9548 0.5814 0.6604 0.087 Uiso 1 1 calc R . . . .
C11 C 0.87977(12) 0.58595(15) 0.51151(14) 0.0610(5) Uani 1 1 d . . . . .
H11A H 0.8921 0.5763 0.4485 0.073 Uiso 1 1 calc R . . . .
H11B H 0.9088 0.6512 0.5316 0.073 Uiso 1 1 calc R . . . .
C12 C 0.88843(10) 0.38728(15) 0.53163(13) 0.0523(4) Uani 1 1 d . . . . .
C13 C 0.87450(14) 0.30201(17) 0.59122(15) 0.0667(5) Uani 1 1 d . . . . .
H13 H 0.8774 0.3150 0.6524 0.080 Uiso 1 1 calc R . . . .
C14 C 0.85633(16) 0.19773(17) 0.56021(18) 0.0772(7) Uani 1 1 d . . . . .
H14 H 0.8485 0.1414 0.6011 0.093 Uiso 1 1 calc R . . . .
C15 C 0.84968(15) 0.17608(17) 0.47102(18) 0.0749(6) Uani 1 1 d . . . . .
H15 H 0.8364 0.1063 0.4508 0.090 Uiso 1 1 calc R . . . .
C16 C 0.86308(15) 0.26010(17) 0.41200(16) 0.0715(6) Uani 1 1 d . . . . .
H16 H 0.8593 0.2466 0.3509 0.086 Uiso 1 1 calc R . . . .
C17 C 0.88198(13) 0.36385(16) 0.44115(14) 0.0612(5) Uani 1 1 d . . . . .
H17 H 0.8906 0.4192 0.3995 0.073 Uiso 1 1 calc R . . . .
C18 C 0.59845(16) 0.6466(2) 0.66205(17) 0.0826(7) Uani 1 1 d . . . . .
H18A H 0.5524 0.5969 0.6530 0.124 Uiso 1 1 calc GR . . . .
H18B H 0.5784 0.7204 0.6570 0.124 Uiso 1 1 calc GR . . . .
H18C H 0.6221 0.6355 0.7205 0.124 Uiso 1 1 calc GR . . . .


_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
O1 C9 1.440(3) . ?
O1 C10 1.418(3) . ?
N1 C5 1.379(2) . ?
N1 C8 1.390(2) . ?
N1 C11 1.456(2) . ?
N2 C10 1.433(3) . ?
N2 C11 1.437(3) . ?
N2 C12 1.418(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.375(4) . ?
C1 C6 1.402(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.405(3) . ?
C6 C7 1.427(3) . ?
C7 C8 1.364(3) . ?
C7 C18 1.504(3) . ?
C8 C9 1.490(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.391(3) . ?
C12 C17 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O1 C9 113.28(17) . . ?
C5 N1 C8 108.28(17) . . ?
C5 N1 C11 127.68(17) . . ?
C8 N1 C11 124.00(17) . . ?
C10 N2 C11 113.87(17) . . ?
C12 N2 C10 119.16(16) . . ?
C12 N2 C11 118.57(16) . . ?
C2 C1 H1 120.9 . . ?
C2 C1 C6 118.1(3) . . ?
C6 C1 H1 120.9 . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.7(2) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.1(3) . . ?
C5 C4 H4 121.4 . . ?
N1 C5 C4 130.2(2) . . ?
N1 C5 C6 107.44(17) . . ?
C4 C5 C6 122.4(2) . . ?
C1 C6 C5 119.3(2) . . ?
C1 C6 C7 132.9(2) . . ?
C5 C6 C7 107.83(18) . . ?
C6 C7 C18 125.3(2) . . ?
C8 C7 C6 106.44(18) . . ?
C8 C7 C18 128.3(2) . . ?
N1 C8 C9 120.02(18) . . ?
C7 C8 N1 109.99(18) . . ?
C7 C8 C9 129.94(19) . . ?
O1 C9 C8 114.37(16) . . ?
O1 C9 H9A 108.7 . . ?
O1 C9 H9B 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O1 C10 N2 115.93(17) . . ?
O1 C10 H10A 108.3 . . ?
O1 C10 H10B 108.3 . . ?
N2 C10 H10A 108.3 . . ?
N2 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
N2 C11 N1 113.04(15) . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 N2 122.45(19) . . ?
C17 C12 N2 120.19(16) . . ?
C17 C12 C13 117.32(19) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.2(2) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.05(19) . . ?
C16 C17 H17 119.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
N1 C5 C6 C1 -178.74(16) . . . . ?
N1 C5 C6 C7 -0.58(19) . . . . ?
N1 C8 C9 O1 -61.0(2) . . . . ?
N2 C12 C13 C14 -176.49(19) . . . . ?
N2 C12 C17 C16 177.20(18) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C6 C7 C8 177.5(2) . . . . ?
C1 C6 C7 C18 -3.6(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C1 C6 C7 -177.9(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 N1 178.37(18) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C7 178.87(16) . . . . ?
C5 N1 C8 C7 -1.45(19) . . . . ?
C5 N1 C8 C9 -179.38(16) . . . . ?
C5 N1 C11 N2 -120.51(19) . . . . ?
C5 C6 C7 C8 -0.3(2) . . . . ?
C5 C6 C7 C18 178.59(17) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C7 C8 N1 1.1(2) . . . . ?
C6 C7 C8 C9 178.73(18) . . . . ?
C7 C8 C9 O1 121.5(2) . . . . ?
C8 N1 C5 C4 -178.16(18) . . . . ?
C8 N1 C5 C6 1.22(18) . . . . ?
C8 N1 C11 N2 57.0(2) . . . . ?
C9 O1 C10 N2 -70.5(2) . . . . ?
C10 O1 C9 C8 78.2(2) . . . . ?
C10 N2 C11 N1 -78.9(2) . . . . ?
C10 N2 C12 C13 1.8(3) . . . . ?
C10 N2 C12 C17 -175.72(18) . . . . ?
C11 N1 C5 C4 -0.3(3) . . . . ?
C11 N1 C5 C6 179.07(16) . . . . ?
C11 N1 C8 C7 -179.40(16) . . . . ?
C11 N1 C8 C9 2.7(3) . . . . ?
C11 N2 C10 O1 72.8(2) . . . . ?
C11 N2 C12 C13 -144.51(18) . . . . ?
C11 N2 C12 C17 38.0(2) . . . . ?
C12 N2 C10 O1 -75.0(2) . . . . ?
C12 N2 C11 N1 69.0(2) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
C13 C12 C17 C16 -0.4(3) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C12 0.2(3) . . . . ?
C17 C12 C13 C14 1.0(3) . . . . ?
C18 C7 C8 N1 -177.78(18) . . . . ?
C18 C7 C8 C9 -0.1(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 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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_202308209_auto
_database_code_depnum_ccdc_archive 'CCDC 2312832'
loop_
_audit_author_name
_audit_author_address
'Mei guangjian'
;JiangSu normal universtiy
China
;
_audit_update_record             
;
2023-12-08 deposited with the CCDC.	2024-05-12 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H24 N2 O), C3 H7'
_chemical_formula_sum            'C61 H55 N4 O2'
_chemical_formula_weight         876.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2O1
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                   10.5803(4)
_cell_length_b                   12.2092(5)
_cell_length_c                   19.4505(8)
_cell_angle_alpha                81.720(4)
_cell_angle_beta                 79.349(4)
_cell_angle_gamma                73.665(4)
_cell_volume                     2358.29(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0130
_cell_measurement_theta_min      4.2470
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16507
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.791
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -35.00   1.00    2.50    --  -33.50 178.00-180.00   73
  2  ω   -104.00 -11.00   1.00    2.50    --  -33.50 -37.00 150.00   93
  3  ω    -97.00 -10.00   1.00    2.50    --  -33.50 139.00 -85.00   87
  4  ω    -52.00  35.00   1.00    2.50    --  -33.50  57.00 -60.00   87
  5  ω   -104.00 -11.00   1.00    2.50    --  -33.50 -37.00  60.00   93
  6  ω   -108.00 -35.00   1.00    2.50    --  -33.50 178.00 -60.00   73
  7  ω   -108.00 -35.00   1.00    2.50    --  -33.50 178.00-150.00   73
  8  ω     31.00 100.00   1.00    2.50    --   36.47-139.00-146.00   69
  9  ω     37.00 134.00   1.00   11.50    --  108.00 -30.00   0.00   97
 10  ω     78.00 104.00   1.00   11.50    --  108.00 -94.00 -30.00   26
 11  ω     40.00 128.00   1.00   11.50    --  108.00 -45.00  90.00   88
 12  ω     99.00 177.00   1.00   11.50    --  108.00  30.00 -90.00   78
 13  ω     42.00  75.00   1.00   11.50    --  108.00 -94.00  90.00   33
 14  ω     56.00  98.00   1.00   11.50    --  108.00 -94.00-150.00   42
 15  ω    109.00 171.00   1.00   11.50    --  108.00 111.00 120.00   62
 16  ω    104.00 170.00   1.00   11.50    --  108.00 111.00  90.00   66
 17  ω     44.00 107.00   1.00   11.50    --  108.00 -94.00 120.00   63
 18  ω     63.00 108.00   1.00   11.50    --  108.00-111.00 -60.00   45
 19  ω     40.00 108.00   1.00   11.50    --  108.00-111.00  60.00   68
 20  ω    108.00 134.00   1.00   11.50    --  108.00 -30.00   0.00   26
 21  ω    137.00 162.00   1.00   11.50    --  108.00  77.00 150.00   25
 22  ω    111.00 172.00   1.00   11.50    --  108.00  61.00-150.00   61
 23  ω     38.00 127.00   1.00   11.50    --  108.00 -45.00-180.00   89
 24  ω    125.00 165.00   1.00   11.50    --  108.00  45.00-180.00   40
 25  ω     88.00 113.00   1.00   11.50    --  108.00  45.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0648270000
_diffrn_orient_matrix_UB_12      0.1114902000
_diffrn_orient_matrix_UB_13      0.0355923000
_diffrn_orient_matrix_UB_21      0.0106581000
_diffrn_orient_matrix_UB_22      -0.0682764000
_diffrn_orient_matrix_UB_23      0.0726926000
_diffrn_orient_matrix_UB_31      0.1387467000
_diffrn_orient_matrix_UB_32      0.0190635000
_diffrn_orient_matrix_UB_33      -0.0025714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6367
_reflns_number_total             8342
_reflns_odcompleteness_completeness 98.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.046
_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)+(0.0769P)²+0.2792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1532
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C30
 1.65 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C1'(H1'A,H1'B), C3'(H3'A,H3'B), C30(H30A,H30B),
 C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), N2'(H2'), C8'(H8'), C9'(H9'),
 C10'(H10'), C11'(H11'), C13'(H13'), C14'(H14'), C15'(H15'), C16'(H16'),
 C17'(H17'), C19'(H19'), C20'(H20'), C21'(H21'), C22'(H22'), C23'(H23'),
 C25'(H25'), C26'(H26'), C27'(H27'), C28'(H28'), C29'(H29')
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.80239(14) 0.16102(13) 0.31668(8) 0.0508(3) Uani 1 1 d . . . . .
N1 N 0.89791(18) -0.03736(15) 0.35683(10) 0.0516(4) Uani 1 1 d . . . . .
N2 N 1.08910(16) 0.23714(14) 0.35869(9) 0.0466(4) Uani 1 1 d . . . . .
H2 H 1.0756 0.3089 0.3445 0.056 Uiso 1 1 calc R . . . .
C1 C 0.7830(2) 0.0572(2) 0.35923(13) 0.0577(5) Uani 1 1 d . . . . .
H1A H 0.7533 0.0743 0.4077 0.069 Uiso 1 1 calc R . . . .
H1B H 0.7126 0.0350 0.3437 0.069 Uiso 1 1 calc R . . . .
C2 C 0.85842(19) 0.23399(17) 0.34718(11) 0.0445(4) Uani 1 1 d . . . . .
C3 C 0.9888(2) -0.03535(19) 0.40406(12) 0.0540(5) Uani 1 1 d . . . . .
H3A H 1.0584 -0.1067 0.4032 0.065 Uiso 1 1 calc R . . . .
H3B H 0.9402 -0.0322 0.4515 0.065 Uiso 1 1 calc R . . . .
C4 C 1.0534(2) 0.06286(17) 0.38743(10) 0.0440(4) Uani 1 1 d . . . . .
C5 C 0.99811(19) 0.17324(17) 0.36263(10) 0.0426(4) Uani 1 1 d . . . . .
C6 C 1.20389(19) 0.16855(18) 0.38090(10) 0.0437(4) Uani 1 1 d . . . . .
C7 C 1.1849(2) 0.05801(18) 0.39997(10) 0.0437(4) Uani 1 1 d . . . . .
C8 C 1.2874(2) -0.0285(2) 0.42603(11) 0.0526(5) Uani 1 1 d . . . . .
H8 H 1.2774 -0.1023 0.4392 0.063 Uiso 1 1 calc R . . . .
C9 C 1.4031(2) -0.0027(2) 0.43179(13) 0.0603(6) Uani 1 1 d . . . . .
H9 H 1.4717 -0.0598 0.4491 0.072 Uiso 1 1 calc R . . . .
C10 C 1.4195(2) 0.1077(2) 0.41212(13) 0.0607(6) Uani 1 1 d . . . . .
H10 H 1.4991 0.1225 0.4166 0.073 Uiso 1 1 calc R . . . .
C11 C 1.3212(2) 0.1946(2) 0.38642(11) 0.0524(5) Uani 1 1 d . . . . .
H11 H 1.3325 0.2680 0.3732 0.063 Uiso 1 1 calc R . . . .
C12 C 0.7658(2) 0.27651(16) 0.41414(11) 0.0459(4) Uani 1 1 d . . . . .
C13 C 0.8133(2) 0.28795(19) 0.47398(12) 0.0541(5) Uani 1 1 d . . . . .
H13 H 0.9046 0.2682 0.4747 0.065 Uiso 1 1 calc R . . . .
C14 C 0.7249(3) 0.3289(2) 0.53291(13) 0.0657(6) Uani 1 1 d . . . . .
H14 H 0.7577 0.3377 0.5724 0.079 Uiso 1 1 calc R . . . .
C15 C 0.5902(3) 0.3563(2) 0.53300(15) 0.0712(7) Uani 1 1 d . . . . .
H15 H 0.5315 0.3820 0.5728 0.085 Uiso 1 1 calc R . . . .
C16 C 0.5420(3) 0.3456(2) 0.47374(16) 0.0702(7) Uani 1 1 d . . . . .
H16 H 0.4506 0.3652 0.4733 0.084 Uiso 1 1 calc R . . . .
C17 C 0.6291(2) 0.3059(2) 0.41521(13) 0.0565(5) Uani 1 1 d . . . . .
H17 H 0.5955 0.2986 0.3757 0.068 Uiso 1 1 calc R . . . .
C18 C 0.8668(2) 0.33268(19) 0.28956(11) 0.0487(5) Uani 1 1 d . . . . .
C19 C 0.8254(2) 0.4464(2) 0.30294(14) 0.0595(6) Uani 1 1 d . . . . .
H19 H 0.7880 0.4657 0.3482 0.071 Uiso 1 1 calc R . . . .
C20 C 0.8396(3) 0.5326(2) 0.24864(18) 0.0793(8) Uani 1 1 d . . . . .
H20 H 0.8109 0.6092 0.2577 0.095 Uiso 1 1 calc R . . . .
C21 C 0.8959(3) 0.5043(3) 0.18202(17) 0.0865(10) Uani 1 1 d . . . . .
H21 H 0.9055 0.5617 0.1460 0.104 Uiso 1 1 calc R . . . .
C22 C 0.9382(3) 0.3914(3) 0.16825(15) 0.0804(9) Uani 1 1 d . . . . .
H22 H 0.9763 0.3726 0.1230 0.096 Uiso 1 1 calc R . . . .
C23 C 0.9241(2) 0.3054(2) 0.22173(12) 0.0612(6) Uani 1 1 d . . . . .
H23 H 0.9532 0.2291 0.2122 0.073 Uiso 1 1 calc R . . . .
C24 C 0.9472(2) -0.09048(17) 0.29430(12) 0.0498(5) Uani 1 1 d . . . . .
C25 C 1.0824(2) -0.1341(2) 0.27173(14) 0.0621(6) Uani 1 1 d . . . . .
H25 H 1.1442 -0.1232 0.2966 0.075 Uiso 1 1 calc R . . . .
C26 C 1.1262(3) -0.1936(2) 0.21264(16) 0.0771(8) Uani 1 1 d . . . . .
H26 H 1.2171 -0.2237 0.1992 0.092 Uiso 1 1 calc R . . . .
C27 C 1.0377(3) -0.2090(3) 0.17344(16) 0.0832(8) Uani 1 1 d . . . . .
H27 H 1.0678 -0.2487 0.1337 0.100 Uiso 1 1 calc R . . . .
C28 C 0.9046(3) -0.1644(2) 0.19442(16) 0.0767(8) Uani 1 1 d . . . . .
H28 H 0.8437 -0.1737 0.1683 0.092 Uiso 1 1 calc R . . . .
C29 C 0.8588(3) -0.1059(2) 0.25349(14) 0.0628(6) Uani 1 1 d . . . . .
H29 H 0.7676 -0.0763 0.2664 0.075 Uiso 1 1 calc R . . . .
O1' O 0.51710(13) 0.11173(12) 0.05348(7) 0.0459(3) Uani 1 1 d . . . . .
N1' N 0.69328(16) 0.17983(15) 0.08347(9) 0.0475(4) Uani 1 1 d . . . . .
N2' N 0.28693(16) 0.27272(14) 0.18648(8) 0.0427(4) Uani 1 1 d . . . . .
H2' H 0.2109 0.2653 0.1813 0.051 Uiso 1 1 calc R . . . .
C1' C 0.6556(2) 0.08891(19) 0.06059(12) 0.0514(5) Uani 1 1 d . . . . .
H1'A H 0.6776 0.0216 0.0937 0.062 Uiso 1 1 calc R . . . .
H1'B H 0.7090 0.0705 0.0155 0.062 Uiso 1 1 calc R . . . .
C2' C 0.42040(19) 0.10682(16) 0.11637(10) 0.0420(4) Uani 1 1 d . . . . .
C3' C 0.6546(2) 0.18801(19) 0.15934(11) 0.0507(5) Uani 1 1 d . . . . .
H3'A H 0.7036 0.2344 0.1742 0.061 Uiso 1 1 calc R . . . .
H3'B H 0.6792 0.1119 0.1839 0.061 Uiso 1 1 calc R . . . .
C4' C 0.5082(2) 0.23948(17) 0.17977(10) 0.0436(4) Uani 1 1 d . . . . .
C5' C 0.40899(19) 0.20421(16) 0.16003(10) 0.0408(4) Uani 1 1 d . . . . .
C6' C 0.3052(2) 0.35458(17) 0.22241(10) 0.0439(4) Uani 1 1 d . . . . .
C7' C 0.4441(2) 0.33546(17) 0.21931(10) 0.0439(4) Uani 1 1 d . . . . .
C8' C 0.4908(3) 0.4083(2) 0.25202(12) 0.0565(5) Uani 1 1 d . . . . .
H8' H 0.5817 0.3982 0.2506 0.068 Uiso 1 1 calc R . . . .
C9' C 0.3991(3) 0.4951(2) 0.28637(13) 0.0678(7) Uani 1 1 d . . . . .
H9' H 0.4291 0.5426 0.3092 0.081 Uiso 1 1 calc R . . . .
C10' C 0.2622(3) 0.5136(2) 0.28776(13) 0.0639(6) Uani 1 1 d . . . . .
H10' H 0.2032 0.5740 0.3107 0.077 Uiso 1 1 calc R . . . .
C11' C 0.2131(2) 0.44400(18) 0.25564(11) 0.0517(5) Uani 1 1 d . . . . .
H11' H 0.1221 0.4564 0.2562 0.062 Uiso 1 1 calc R . . . .
C12' C 0.45858(19) -0.01141(17) 0.15796(11) 0.0446(4) Uani 1 1 d . . . . .
C13' C 0.4522(2) -0.0260(2) 0.23027(12) 0.0566(5) Uani 1 1 d . . . . .
H13' H 0.4253 0.0376 0.2558 0.068 Uiso 1 1 calc R . . . .
C14' C 0.4861(3) -0.1356(2) 0.26466(14) 0.0688(7) Uani 1 1 d . . . . .
H14' H 0.4814 -0.1450 0.3133 0.083 Uiso 1 1 calc R . . . .
C15' C 0.5265(3) -0.2300(2) 0.22760(15) 0.0689(7) Uani 1 1 d . . . . .
H15' H 0.5500 -0.3031 0.2509 0.083 Uiso 1 1 calc R . . . .
C16' C 0.5321(3) -0.2160(2) 0.15581(14) 0.0649(6) Uani 1 1 d . . . . .
H16' H 0.5589 -0.2799 0.1305 0.078 Uiso 1 1 calc R . . . .
C17' C 0.4981(2) -0.10754(19) 0.12109(12) 0.0559(5) Uani 1 1 d . . . . .
H17' H 0.5018 -0.0988 0.0725 0.067 Uiso 1 1 calc R . . . .
C18' C 0.2891(2) 0.12514(17) 0.08774(11) 0.0441(4) Uani 1 1 d . . . . .
C19' C 0.1946(2) 0.0675(2) 0.11870(14) 0.0595(6) Uani 1 1 d . . . . .
H19' H 0.2098 0.0155 0.1581 0.071 Uiso 1 1 calc R . . . .
C20' C 0.0769(3) 0.0866(3) 0.09135(17) 0.0736(7) Uani 1 1 d . . . . .
H20' H 0.0143 0.0468 0.1125 0.088 Uiso 1 1 calc R . . . .
C21' C 0.0525(3) 0.1628(3) 0.03401(17) 0.0764(8) Uani 1 1 d . . . . .
H21' H -0.0258 0.1746 0.0155 0.092 Uiso 1 1 calc R . . . .
C22' C 0.1447(3) 0.2223(3) 0.00363(15) 0.0714(7) Uani 1 1 d . . . . .
H22' H 0.1279 0.2754 -0.0352 0.086 Uiso 1 1 calc R . . . .
C23' C 0.2621(2) 0.2041(2) 0.03025(12) 0.0558(5) Uani 1 1 d . . . . .
H23' H 0.3234 0.2452 0.0093 0.067 Uiso 1 1 calc R . . . .
C24' C 0.68404(19) 0.28375(18) 0.03942(11) 0.0471(4) Uani 1 1 d . . . . .
C25' C 0.7015(3) 0.3790(2) 0.06369(14) 0.0713(7) Uani 1 1 d . . . . .
H25' H 0.7140 0.3757 0.1101 0.086 Uiso 1 1 calc R . . . .
C26' C 0.7004(4) 0.4783(3) 0.01996(17) 0.0883(10) Uani 1 1 d . . . . .
H26' H 0.7132 0.5407 0.0375 0.106 Uiso 1 1 calc R . . . .
C27' C 0.6812(3) 0.4879(3) -0.04850(16) 0.0814(8) Uani 1 1 d . . . . .
H27' H 0.6808 0.5554 -0.0775 0.098 Uiso 1 1 calc R . . . .
C28' C 0.6625(3) 0.3948(3) -0.07290(14) 0.0780(8) Uani 1 1 d . . . . .
H28' H 0.6491 0.3993 -0.1193 0.094 Uiso 1 1 calc R . . . .
C29' C 0.6632(3) 0.2940(2) -0.02964(12) 0.0641(6) Uani 1 1 d . . . . .
H29' H 0.6494 0.2321 -0.0473 0.077 Uiso 1 1 calc R . . . .
C30 C 0.9393(6) 0.5432(5) 0.4943(4) 0.179(3) Uani 1 1 d D U . . .
H30A H 0.9157 0.5899 0.5334 0.215 Uiso 1 1 calc R . . . .
H30B H 0.8705 0.5032 0.4986 0.215 Uiso 1 1 calc R . . . .
C31 C 0.9276(8) 0.6219(8) 0.4309(4) 0.192(3) Uani 1 1 d D U . . .
H31A H 0.9583 0.5776 0.3907 0.231 Uiso 1 1 calc R . . . .
H31B H 0.9869 0.6706 0.4287 0.231 Uiso 1 1 calc R . . . .
C32 C 0.7935(7) 0.6954(7) 0.4248(4) 0.199(3) Uani 1 1 d . U . . .
H32A H 0.7938 0.7377 0.3791 0.299 Uiso 1 1 calc GR . . . .
H32B H 0.7668 0.7479 0.4603 0.299 Uiso 1 1 calc GR . . . .
H32C H 0.7321 0.6487 0.4308 0.299 Uiso 1 1 calc GR . . . .


_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
O1 C1 1.454(3) . ?
O1 C2 1.441(2) . ?
N1 C1 1.420(3) . ?
N1 C3 1.454(3) . ?
N1 C24 1.405(3) . ?
N2 H2 0.8600 . ?
N2 C5 1.385(2) . ?
N2 C6 1.371(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C5 1.519(3) . ?
C2 C12 1.537(3) . ?
C2 C18 1.533(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.509(3) . ?
C4 C5 1.366(3) . ?
C4 C7 1.439(3) . ?
C6 C7 1.407(3) . ?
C6 C11 1.391(3) . ?
C7 C8 1.398(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(3) . ?
C12 C17 1.385(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(3) . ?
C18 C23 1.391(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(3) . ?
C24 C29 1.399(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9300 . ?
O1' C1' 1.442(2) . ?
O1' C2' 1.448(2) . ?
N1' C1' 1.430(3) . ?
N1' C3' 1.467(3) . ?
N1' C24' 1.415(3) . ?
N2' H2' 0.8600 . ?
N2' C5' 1.379(3) . ?
N2' C6' 1.373(2) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C2' C5' 1.524(3) . ?
C2' C12' 1.536(3) . ?
C2' C18' 1.538(3) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C3' C4' 1.500(3) . ?
C4' C5' 1.373(3) . ?
C4' C7' 1.430(3) . ?
C6' C7' 1.413(3) . ?
C6' C11' 1.390(3) . ?
C7' C8' 1.402(3) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.377(4) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.398(4) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.380(3) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.384(3) . ?
C12' C17' 1.386(3) . ?
C13' H13' 0.9300 . ?
C13' C14' 1.388(3) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.371(4) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.374(4) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.380(3) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.382(3) . ?
C18' C23' 1.383(3) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.391(3) . ?
C20' H20' 0.9300 . ?
C20' C21' 1.360(4) . ?
C21' H21' 0.9300 . ?
C21' C22' 1.375(4) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.382(3) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.385(3) . ?
C24' C29' 1.384(3) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.376(4) . ?
C26' H26' 0.9300 . ?
C26' C27' 1.368(4) . ?
C27' H27' 0.9300 . ?
C27' C28' 1.368(4) . ?
C28' H28' 0.9300 . ?
C28' C29' 1.387(4) . ?
C29' H29' 0.9300 . ?
C30 C30 1.445(13) 2_766 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.451(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.466(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 117.15(16) . . ?
C1 N1 C3 113.94(19) . . ?
C24 N1 C1 119.32(19) . . ?
C24 N1 C3 120.00(19) . . ?
C5 N2 H2 125.2 . . ?
C6 N2 H2 125.2 . . ?
C6 N2 C5 109.68(16) . . ?
O1 C1 H1A 108.6 . . ?
O1 C1 H1B 108.6 . . ?
N1 C1 O1 114.84(18) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
O1 C2 C5 111.73(16) . . ?
O1 C2 C12 109.56(15) . . ?
O1 C2 C18 103.89(15) . . ?
C5 C2 C12 111.01(16) . . ?
C5 C2 C18 108.70(16) . . ?
C18 C2 C12 111.76(17) . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
N1 C3 C4 115.21(18) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C5 C4 C3 127.74(18) . . ?
C5 C4 C7 106.96(17) . . ?
C7 C4 C3 125.17(18) . . ?
N2 C5 C2 118.96(17) . . ?
C4 C5 N2 108.97(17) . . ?
C4 C5 C2 131.75(17) . . ?
N2 C6 C7 107.21(16) . . ?
N2 C6 C11 130.3(2) . . ?
C11 C6 C7 122.49(19) . . ?
C6 C7 C4 107.18(17) . . ?
C8 C7 C4 134.14(19) . . ?
C8 C7 C6 118.68(18) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.9(2) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 H11 121.4 . . ?
C10 C11 C6 117.2(2) . . ?
C10 C11 H11 121.4 . . ?
C13 C12 C2 122.71(19) . . ?
C17 C12 C2 119.16(19) . . ?
C17 C12 C13 118.1(2) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.3(2) . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C2 122.7(2) . . ?
C19 C18 C23 119.0(2) . . ?
C23 C18 C2 118.2(2) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C25 C24 N1 122.8(2) . . ?
C25 C24 C29 117.1(2) . . ?
C29 C24 N1 120.0(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.3(3) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(3) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C1' O1' C2' 118.71(15) . . ?
C1' N1' C3' 112.57(16) . . ?
C24' N1' C1' 118.75(17) . . ?
C24' N1' C3' 117.27(18) . . ?
C5' N2' H2' 125.2 . . ?
C6' N2' H2' 125.2 . . ?
C6' N2' C5' 109.67(16) . . ?
O1' C1' H1'A 108.3 . . ?
O1' C1' H1'B 108.3 . . ?
N1' C1' O1' 115.80(17) . . ?
N1' C1' H1'A 108.3 . . ?
N1' C1' H1'B 108.3 . . ?
H1'A C1' H1'B 107.4 . . ?
O1' C2' C5' 110.29(15) . . ?
O1' C2' C12' 109.67(16) . . ?
O1' C2' C18' 103.53(15) . . ?
C5' C2' C12' 112.27(16) . . ?
C5' C2' C18' 109.57(16) . . ?
C12' C2' C18' 111.17(15) . . ?
N1' C3' H3'A 109.0 . . ?
N1' C3' H3'B 109.0 . . ?
N1' C3' C4' 112.84(16) . . ?
H3'A C3' H3'B 107.8 . . ?
C4' C3' H3'A 109.0 . . ?
C4' C3' H3'B 109.0 . . ?
C5' C4' C3' 124.90(19) . . ?
C5' C4' C7' 106.77(18) . . ?
C7' C4' C3' 128.26(18) . . ?
N2' C5' C2' 121.66(16) . . ?
C4' C5' N2' 109.14(17) . . ?
C4' C5' C2' 129.20(19) . . ?
N2' C6' C7' 106.94(18) . . ?
N2' C6' C11' 130.51(19) . . ?
C11' C6' C7' 122.54(19) . . ?
C6' C7' C4' 107.47(17) . . ?
C8' C7' C4' 133.8(2) . . ?
C8' C7' C6' 118.7(2) . . ?
C7' C8' H8' 120.7 . . ?
C9' C8' C7' 118.6(2) . . ?
C9' C8' H8' 120.7 . . ?
C8' C9' H9' 119.1 . . ?
C8' C9' C10' 121.7(2) . . ?
C10' C9' H9' 119.1 . . ?
C9' C10' H10' 119.4 . . ?
C11' C10' C9' 121.1(2) . . ?
C11' C10' H10' 119.4 . . ?
C6' C11' H11' 121.4 . . ?
C10' C11' C6' 117.3(2) . . ?
C10' C11' H11' 121.4 . . ?
C13' C12' C2' 122.99(19) . . ?
C13' C12' C17' 118.9(2) . . ?
C17' C12' C2' 118.05(18) . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0(2) . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' H14' 119.7 . . ?
C15' C14' C13' 120.6(2) . . ?
C15' C14' H14' 119.7 . . ?
C14' C15' H15' 120.2 . . ?
C14' C15' C16' 119.7(2) . . ?
C16' C15' H15' 120.2 . . ?
C15' C16' H16' 119.9 . . ?
C15' C16' C17' 120.2(2) . . ?
C17' C16' H16' 119.9 . . ?
C12' C17' H17' 119.7 . . ?
C16' C17' C12' 120.6(2) . . ?
C16' C17' H17' 119.7 . . ?
C19' C18' C2' 122.22(19) . . ?
C19' C18' C23' 118.3(2) . . ?
C23' C18' C2' 119.42(18) . . ?
C18' C19' H19' 119.7 . . ?
C18' C19' C20' 120.5(2) . . ?
C20' C19' H19' 119.7 . . ?
C19' C20' H20' 119.7 . . ?
C21' C20' C19' 120.5(2) . . ?
C21' C20' H20' 119.7 . . ?
C20' C21' H21' 120.3 . . ?
C20' C21' C22' 119.4(2) . . ?
C22' C21' H21' 120.3 . . ?
C21' C22' H22' 119.7 . . ?
C21' C22' C23' 120.6(3) . . ?
C23' C22' H22' 119.7 . . ?
C18' C23' H23' 119.7 . . ?
C22' C23' C18' 120.6(2) . . ?
C22' C23' H23' 119.7 . . ?
C25' C24' N1' 120.4(2) . . ?
C29' C24' N1' 122.3(2) . . ?
C29' C24' C25' 117.2(2) . . ?
C24' C25' H25' 119.6 . . ?
C26' C25' C24' 120.8(2) . . ?
C26' C25' H25' 119.6 . . ?
C25' C26' H26' 119.0 . . ?
C27' C26' C25' 121.9(3) . . ?
C27' C26' H26' 119.0 . . ?
C26' C27' H27' 121.1 . . ?
C26' C27' C28' 117.9(3) . . ?
C28' C27' H27' 121.1 . . ?
C27' C28' H28' 119.5 . . ?
C27' C28' C29' 121.1(3) . . ?
C29' C28' H28' 119.5 . . ?
C24' C29' C28' 121.1(2) . . ?
C24' C29' H29' 119.4 . . ?
C28' C29' H29' 119.4 . . ?
C30 C30 H30A 106.6 2_766 . ?
C30 C30 H30B 106.6 2_766 . ?
C30 C30 C31 123.0(9) 2_766 . ?
H30A C30 H30B 106.5 . . ?
C31 C30 H30A 106.6 . . ?
C31 C30 H30B 106.6 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C30 C31 C32 115.7(6) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O1 C2 C5 N2 148.79(18) . . . . ?
O1 C2 C5 C4 -38.5(3) . . . . ?
O1 C2 C12 C13 141.61(19) . . . . ?
O1 C2 C12 C17 -39.0(2) . . . . ?
O1 C2 C18 C19 134.0(2) . . . . ?
O1 C2 C18 C23 -49.0(2) . . . . ?
N1 C3 C4 C5 36.7(3) . . . . ?
N1 C3 C4 C7 -147.9(2) . . . . ?
N1 C24 C25 C26 175.0(2) . . . . ?
N1 C24 C29 C28 -175.7(2) . . . . ?
N2 C6 C7 C4 0.6(2) . . . . ?
N2 C6 C7 C8 -178.73(19) . . . . ?
N2 C6 C11 C10 178.6(2) . . . . ?
C1 O1 C2 C5 62.4(2) . . . . ?
C1 O1 C2 C12 -61.1(2) . . . . ?
C1 O1 C2 C18 179.38(16) . . . . ?
C1 N1 C3 C4 -64.8(3) . . . . ?
C1 N1 C24 C25 144.0(2) . . . . ?
C1 N1 C24 C29 -38.9(3) . . . . ?
C2 O1 C1 N1 -83.3(2) . . . . ?
C2 C12 C13 C14 178.8(2) . . . . ?
C2 C12 C17 C16 -179.3(2) . . . . ?
C2 C18 C19 C20 177.8(2) . . . . ?
C2 C18 C23 C22 -177.8(2) . . . . ?
C3 N1 C1 O1 82.6(2) . . . . ?
C3 N1 C24 C25 -5.5(3) . . . . ?
C3 N1 C24 C29 171.55(19) . . . . ?
C3 C4 C5 N2 176.4(2) . . . . ?
C3 C4 C5 C2 3.1(4) . . . . ?
C3 C4 C7 C6 -176.8(2) . . . . ?
C3 C4 C7 C8 2.5(4) . . . . ?
C4 C7 C8 C9 -179.4(2) . . . . ?
C5 N2 C6 C7 -0.4(2) . . . . ?
C5 N2 C6 C11 -179.7(2) . . . . ?
C5 C2 C12 C13 17.7(3) . . . . ?
C5 C2 C12 C17 -162.87(18) . . . . ?
C5 C2 C18 C19 -107.0(2) . . . . ?
C5 C2 C18 C23 70.1(2) . . . . ?
C5 C4 C7 C6 -0.6(2) . . . . ?
C5 C4 C7 C8 178.6(2) . . . . ?
C6 N2 C5 C2 174.25(18) . . . . ?
C6 N2 C5 C4 0.0(2) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C4 C5 N2 0.4(2) . . . . ?
C7 C4 C5 C2 -172.9(2) . . . . ?
C7 C6 C11 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C6 0.2(4) . . . . ?
C11 C6 C7 C4 179.97(19) . . . . ?
C11 C6 C7 C8 0.6(3) . . . . ?
C12 C2 C5 N2 -88.6(2) . . . . ?
C12 C2 C5 C4 84.1(3) . . . . ?
C12 C2 C18 C19 15.9(3) . . . . ?
C12 C2 C18 C23 -167.05(18) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C12 -0.3(4) . . . . ?
C17 C12 C13 C14 -0.6(3) . . . . ?
C18 C2 C5 N2 34.7(2) . . . . ?
C18 C2 C5 C4 -152.6(2) . . . . ?
C18 C2 C12 C13 -103.8(2) . . . . ?
C18 C2 C12 C17 75.6(2) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C18 C23 C22 -0.6(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
C23 C18 C19 C20 0.8(3) . . . . ?
C24 N1 C1 O1 -68.6(2) . . . . ?
C24 N1 C3 C4 86.2(2) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C25 C24 C29 C28 1.5(3) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C24 -0.2(4) . . . . ?
C29 C24 C25 C26 -2.2(3) . . . . ?
O1' C2' C5' N2' 132.21(18) . . . . ?
O1' C2' C5' C4' -47.8(3) . . . . ?
O1' C2' C12' C13' 137.2(2) . . . . ?
O1' C2' C12' C17' -44.4(2) . . . . ?
O1' C2' C18' C19' 142.3(2) . . . . ?
O1' C2' C18' C23' -39.5(2) . . . . ?
N1' C3' C4' C5' 50.8(3) . . . . ?
N1' C3' C4' C7' -125.8(2) . . . . ?
N1' C24' C25' C26' 176.1(3) . . . . ?
N1' C24' C29' C28' -176.1(2) . . . . ?
N2' C6' C7' C4' 0.4(2) . . . . ?
N2' C6' C7' C8' 179.73(17) . . . . ?
N2' C6' C11' C10' -179.8(2) . . . . ?
C1' O1' C2' C5' 67.5(2) . . . . ?
C1' O1' C2' C12' -56.6(2) . . . . ?
C1' O1' C2' C18' -175.35(15) . . . . ?
C1' N1' C3' C4' -75.1(2) . . . . ?
C1' N1' C24' C25' 170.9(2) . . . . ?
C1' N1' C24' C29' -11.8(3) . . . . ?
C2' O1' C1' N1' -76.8(2) . . . . ?
C2' C12' C13' C14' 178.9(2) . . . . ?
C2' C12' C17' C16' -179.2(2) . . . . ?
C2' C18' C19' C20' 179.9(2) . . . . ?
C2' C18' C23' C22' -179.8(2) . . . . ?
C3' N1' C1' O1' 77.8(2) . . . . ?
C3' N1' C24' C25' 30.1(3) . . . . ?
C3' N1' C24' C29' -152.7(2) . . . . ?
C3' C4' C5' N2' -178.21(17) . . . . ?
C3' C4' C5' C2' 1.8(3) . . . . ?
C3' C4' C7' C6' 177.49(18) . . . . ?
C3' C4' C7' C8' -1.7(4) . . . . ?
C4' C7' C8' C9' 179.7(2) . . . . ?
C5' N2' C6' C7' -1.0(2) . . . . ?
C5' N2' C6' C11' 177.5(2) . . . . ?
C5' C2' C12' C13' 14.2(3) . . . . ?
C5' C2' C12' C17' -167.35(18) . . . . ?
C5' C2' C18' C19' -100.0(2) . . . . ?
C5' C2' C18' C23' 78.1(2) . . . . ?
C5' C4' C7' C6' 0.4(2) . . . . ?
C5' C4' C7' C8' -178.9(2) . . . . ?
C6' N2' C5' C2' -178.82(16) . . . . ?
C6' N2' C5' C4' 1.2(2) . . . . ?
C6' C7' C8' C9' 0.5(3) . . . . ?
C7' C4' C5' N2' -1.0(2) . . . . ?
C7' C4' C5' C2' 179.09(18) . . . . ?
C7' C6' C11' C10' -1.5(3) . . . . ?
C7' C8' C9' C10' -1.6(4) . . . . ?
C8' C9' C10' C11' 1.2(4) . . . . ?
C9' C10' C11' C6' 0.4(3) . . . . ?
C11' C6' C7' C4' -178.28(18) . . . . ?
C11' C6' C7' C8' 1.1(3) . . . . ?
C12' C2' C5' N2' -105.2(2) . . . . ?
C12' C2' C5' C4' 74.8(2) . . . . ?
C12' C2' C18' C19' 24.6(3) . . . . ?
C12' C2' C18' C23' -157.17(19) . . . . ?
C12' C13' C14' C15' 0.3(4) . . . . ?
C13' C12' C17' C16' -0.7(3) . . . . ?
C13' C14' C15' C16' -0.7(4) . . . . ?
C14' C15' C16' C17' 0.4(4) . . . . ?
C15' C16' C17' C12' 0.3(4) . . . . ?
C17' C12' C13' C14' 0.4(3) . . . . ?
C18' C2' C5' N2' 18.9(2) . . . . ?
C18' C2' C5' C4' -161.18(19) . . . . ?
C18' C2' C12' C13' -109.0(2) . . . . ?
C18' C2' C12' C17' 69.5(2) . . . . ?
C18' C19' C20' C21' -0.5(4) . . . . ?
C19' C18' C23' C22' -1.6(4) . . . . ?
C19' C20' C21' C22' -0.9(5) . . . . ?
C20' C21' C22' C23' 0.9(5) . . . . ?
C21' C22' C23' C18' 0.3(4) . . . . ?
C23' C18' C19' C20' 1.7(4) . . . . ?
C24' N1' C1' O1' -64.8(2) . . . . ?
C24' N1' C3' C4' 68.1(2) . . . . ?
C24' C25' C26' C27' 0.6(5) . . . . ?
C25' C24' C29' C28' 1.2(4) . . . . ?
C25' C26' C27' C28' 0.1(6) . . . . ?
C26' C27' C28' C29' -0.1(5) . . . . ?
C27' C28' C29' C24' -0.6(5) . . . . ?
C29' C24' C25' C26' -1.2(4) . . . . ?
C30 C30 C31 C32 173.6(8) 2_766 . . . ?

_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 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.878
