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

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

data_padp_2
_database_code_depnum_ccdc_archive 'CCDC 2526442'
loop_
_audit_author_name
_audit_author_address
'Luyao Liu'
;South China University of Technology
China
;
_audit_update_record             
;
2026-01-28 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2025-07-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C H2 Cl2), C27 H19 N O'
_chemical_formula_sum            'C27.50 H20 Cl N O'
_chemical_formula_weight         415.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S B F Cl'
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'
Cl Cl 0.3639 0.7018 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1296(2)
_cell_length_b                   19.0519(3)
_cell_length_c                   22.3359(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.440(2)
_cell_angle_gamma                90
_cell_volume                     4224.92(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17134
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.1120
_cell_measurement_theta_min      4.0020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.14
_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  0.0504
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49801
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.039
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00  99.00   0.50    0.31    --   62.00  15.00-120.00   60
  2  ω     54.00  80.00   0.50    0.31    --   62.00  15.00 -30.00   52
  3  ω     58.00  86.00   0.50    0.31    --   62.00  15.00  60.00   56
  4  ω     56.00  85.00   0.50    0.31    --   62.00  15.00 120.00   58
  5  ω     54.00 102.00   0.50    0.31    --   62.00  15.00 150.00   96
  6  ω     54.00  98.00   0.50    0.31    --   62.00  15.00  90.00   88
  7  ω     68.00  93.00   0.50    0.31    --   62.00  15.00  30.00   50
  8  ω     70.00  97.00   0.50    0.31    --   71.32  15.00 150.00   54
  9  ω     54.00  94.00   0.50    0.31    --   62.00  15.00   0.00   80
 10  ω     65.00 111.00   0.50    0.31    --   71.32  15.00  30.00   92
 11  ω     73.00 111.00   0.50    0.31    --   71.32  15.00  90.00   76
 12  ω     69.00  98.00   0.50    0.31    --   71.32  15.00 -60.00   58
 13  ω     57.00  99.00   0.50    0.31    --   62.00  15.00 -60.00   84
 14  ω     67.00 115.00   0.50    0.31    --   74.07  15.00 -30.00   96
 15  ω     75.00 101.00   0.50    0.31    --   74.07  15.00 -90.00   52
 16  ω     55.00  98.00   0.50    0.31    --   62.00  15.00-150.00   86
 17  ω     69.00 107.00   0.50    0.31    --   71.32  15.00-180.00   76
 18  ω     73.00 113.00   0.50    0.31    --   74.07  15.00-150.00   80
 19  ω     79.00 113.00   0.50    0.31    --   74.07  15.00-120.00   68
 20  ω     77.00 102.00   0.50    0.31    --   74.07  15.00   0.00   50
 21  ω     80.00 112.00   0.50    0.31    --   74.07  15.00  60.00   64
 22  ω     77.00 102.00   0.50    0.31    --   74.07  15.00 120.00   50
 23  ω     54.00  90.00   0.50    0.31    --   74.07-125.00 -90.00   72
 24  ω     30.00  56.00   0.50    0.31    --   62.00-125.00-150.00   52
 25  ω     34.00  76.00   0.50    0.31    --   62.00-125.00-120.00   84
 26  ω     25.00  78.00   0.50    0.31    --   62.00-125.00 -90.00  106
 27  ω     26.00  75.00   0.50    0.31    --   62.00-125.00 -30.00   98
 28  ω     25.00  76.00   0.50    0.31    --   62.00-125.00   0.00  102
 29  ω     39.00  78.00   0.50    0.31    --   62.00-125.00  30.00   78
 30  ω     27.00  78.00   0.50    0.31    --   62.00-125.00  60.00  102
 31  ω     30.00  55.00   0.50    0.31    --   62.00-125.00  90.00   50
 32  ω     25.00  78.00   0.50    0.31    --   62.00-125.00 150.00  106
 33  ω     36.00  78.00   0.50    0.31    --   62.00-125.00 120.00   84
 34  ω     51.00  87.00   0.50    0.31    --   71.32-125.00 120.00   72
 35  ω     53.00  87.00   0.50    0.31    --   71.32-125.00  60.00   68
 36  ω     61.00  87.00   0.50    0.31    --   71.32-125.00  30.00   52
 37  ω     43.00  77.00   0.50    0.31    --   62.00-125.00 -60.00   68
 38  ω     61.00  87.00   0.50    0.31    --   71.32-125.00 -60.00   52
 39  ω     58.00  84.00   0.50    0.31    --   71.32-125.00 -90.00   52
 40  ω     61.00  87.00   0.50    0.31    --   71.32-125.00-150.00   52
 41  ω     61.00  87.00   0.50    0.31    --   71.32-125.00-180.00   52
 42  ω     26.00  78.00   0.50    0.31    --   62.00-125.00-180.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051344000
_diffrn_orient_matrix_UB_12      -0.0174919000
_diffrn_orient_matrix_UB_13      0.0668714000
_diffrn_orient_matrix_UB_21      0.0551737000
_diffrn_orient_matrix_UB_22      -0.0739404000
_diffrn_orient_matrix_UB_23      -0.0082955000
_diffrn_orient_matrix_UB_31      0.1448868000
_diffrn_orient_matrix_UB_32      0.0275405000
_diffrn_orient_matrix_UB_33      0.0204997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6562
_reflns_number_total             7359
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.1053
_refine_ls_restrained_S_all      1.168
_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)+(0.0802P)²+22.3265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.2680
_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:
 C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_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
Cl1 Cl 0.48401(19) 0.37569(10) 0.02672(9) 0.0594(5) Uani 1 1 d . . . . .
Cl2 Cl 0.70806(18) 0.47460(11) 0.05071(9) 0.0625(5) Uani 1 1 d . . . . .
C55 C 0.5573(7) 0.4459(4) 0.0720(3) 0.0495(16) Uani 1 1 d . . . . .
H55A H 0.577245 0.431169 0.115399 0.059 Uiso 1 1 calc R U . . .
H55B H 0.492585 0.485366 0.067951 0.059 Uiso 1 1 calc R U . . .
O1 O 0.5859(4) 0.38683(19) 0.20897(16) 0.0318(8) Uani 1 1 d . . . . .
N1 N 0.5874(4) 0.3703(2) 0.31000(19) 0.0244(9) Uani 1 1 d . . . . .
C1 C 0.5061(5) 0.2771(3) 0.2386(2) 0.0269(11) Uani 1 1 d . . . . .
C2 C 0.4780(5) 0.2517(3) 0.1789(3) 0.0335(12) Uani 1 1 d . . . . .
H2 H 0.494620 0.280403 0.146464 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4264(6) 0.1856(3) 0.1668(3) 0.0358(13) Uani 1 1 d . . . . .
H3 H 0.409676 0.168108 0.126146 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3985(5) 0.1438(3) 0.2141(3) 0.0343(13) Uani 1 1 d . . . . .
H4 H 0.361496 0.098266 0.205434 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4245(5) 0.1686(3) 0.2734(3) 0.0299(12) Uani 1 1 d . . . . .
H5 H 0.405417 0.139687 0.305331 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4785(5) 0.2358(3) 0.2872(2) 0.0275(11) Uani 1 1 d . . . . .
C7 C 0.5095(5) 0.2635(3) 0.3490(2) 0.0247(11) Uani 1 1 d . . . . .
C8 C 0.4924(5) 0.2179(3) 0.4011(2) 0.0277(11) Uani 1 1 d . . . . .
C9 C 0.3641(5) 0.2024(3) 0.4123(2) 0.0299(11) Uani 1 1 d . . . . .
H9 H 0.286745 0.222569 0.387161 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3491(6) 0.1581(3) 0.4594(3) 0.0331(12) Uani 1 1 d . . . . .
H10 H 0.261643 0.147564 0.466198 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4614(6) 0.1290(3) 0.4969(3) 0.0350(13) Uani 1 1 d . . . . .
H11 H 0.450643 0.098610 0.529281 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5877(6) 0.1440(3) 0.4872(3) 0.0363(13) Uani 1 1 d . . . . .
H12 H 0.664405 0.124064 0.513012 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6041(5) 0.1883(3) 0.4398(3) 0.0309(12) Uani 1 1 d . . . . .
H13 H 0.692178 0.198541 0.433574 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5622(5) 0.3293(3) 0.3592(2) 0.0250(11) Uani 1 1 d . . . . .
C15 C 0.5933(5) 0.3614(2) 0.4209(2) 0.0241(10) Uani 1 1 d . . . . .
C16 C 0.4883(5) 0.3796(3) 0.4505(2) 0.0260(11) Uani 1 1 d . . . . .
H16 H 0.397520 0.371733 0.430734 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5157(5) 0.4088(3) 0.5077(2) 0.0287(11) Uani 1 1 d . . . . .
H17 H 0.443396 0.420839 0.527119 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6471(5) 0.4209(3) 0.5377(2) 0.0295(11) Uani 1 1 d . . . . .
H18 H 0.665113 0.441331 0.577304 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7523(5) 0.4026(3) 0.5090(2) 0.0301(11) Uani 1 1 d . . . . .
H19 H 0.842854 0.410570 0.529084 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7257(5) 0.3728(3) 0.4514(2) 0.0272(11) Uani 1 1 d . . . . .
H20 H 0.798222 0.360083 0.432327 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5626(5) 0.3480(3) 0.2502(2) 0.0273(11) Uani 1 1 d . . . . .
C22 C 0.6376(5) 0.4416(3) 0.3213(2) 0.0241(10) Uani 1 1 d . . . . .
C23 C 0.5502(6) 0.4947(3) 0.3319(2) 0.0298(11) Uani 1 1 d . . . . .
H23 H 0.458390 0.484751 0.332227 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6002(6) 0.5622(3) 0.3421(2) 0.0342(13) Uani 1 1 d . . . . .
H24 H 0.542136 0.599087 0.349215 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7345(6) 0.5766(3) 0.3418(2) 0.0362(13) Uani 1 1 d . . . . .
H25 H 0.767937 0.623028 0.348855 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8188(6) 0.5235(3) 0.3315(3) 0.0344(12) Uani 1 1 d . . . . .
H26 H 0.910587 0.533472 0.331223 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7712(5) 0.4558(3) 0.3214(2) 0.0301(12) Uani 1 1 d . . . . .
H27 H 0.830079 0.419174 0.314466 0.036 Uiso 1 1 calc R U . . .
O2 O 0.3221(4) 0.98022(19) 0.16162(18) 0.0348(9) Uani 1 1 d . . . . .
N2 N 0.4111(4) 0.8869(2) 0.22019(19) 0.0247(9) Uani 1 1 d . . . . .
C28 C 0.5348(5) 0.7079(3) 0.1819(2) 0.0254(11) Uani 1 1 d . . . . .
C29 C 0.4535(5) 0.6507(3) 0.1901(2) 0.0313(12) Uani 1 1 d . . . . .
H29 H 0.363222 0.658642 0.194305 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5023(6) 0.5828(3) 0.1921(3) 0.0343(13) Uani 1 1 d . . . . .
H30 H 0.445117 0.544611 0.196955 0.041 Uiso 1 1 calc R U . . .
C31 C 0.6340(6) 0.5703(3) 0.1870(2) 0.0326(12) Uani 1 1 d . . . . .
H31 H 0.667925 0.523649 0.188661 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7161(6) 0.6263(3) 0.1793(3) 0.0352(13) Uani 1 1 d . . . . .
H32 H 0.806539 0.617953 0.175633 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6679(5) 0.6945(3) 0.1770(3) 0.0326(12) Uani 1 1 d . . . . .
H33 H 0.725671 0.732388 0.172075 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4816(5) 0.7810(3) 0.1764(2) 0.0262(11) Uani 1 1 d . . . . .
C35 C 0.4639(5) 0.8179(3) 0.2257(2) 0.0246(11) Uani 1 1 d . . . . .
C36 C 0.5035(5) 0.7907(3) 0.2892(2) 0.0247(10) Uani 1 1 d . . . . .
C37 C 0.4111(5) 0.7559(3) 0.3172(2) 0.0291(11) Uani 1 1 d . . . . .
H37 H 0.321488 0.749109 0.295338 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4477(6) 0.7312(3) 0.3760(2) 0.0314(12) Uani 1 1 d . . . . .
H38 H 0.383477 0.707860 0.394700 0.038 Uiso 1 1 calc R U . . .
C39 C 0.5789(6) 0.7403(3) 0.4080(2) 0.0342(13) Uani 1 1 d . . . . .
H39 H 0.605018 0.722724 0.448449 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6704(6) 0.7749(3) 0.3810(3) 0.0398(14) Uani 1 1 d . . . . .
H40 H 0.759837 0.781744 0.403024 0.048 Uiso 1 1 calc R U . . .
C41 C 0.6336(6) 0.7997(3) 0.3220(3) 0.0365(13) Uani 1 1 d . . . . .
H41 H 0.698183 0.823275 0.303686 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4470(5) 0.8130(3) 0.1161(2) 0.0281(11) Uani 1 1 d . . . . .
C43 C 0.4614(5) 0.7782(3) 0.0630(2) 0.0301(12) Uani 1 1 d . . . . .
H43 H 0.493341 0.731152 0.065433 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4299(5) 0.8111(3) 0.0064(3) 0.0342(13) Uani 1 1 d . . . . .
H44 H 0.441629 0.786695 -0.029324 0.041 Uiso 1 1 calc R U . . .
C45 C 0.3814(5) 0.8795(3) 0.0018(3) 0.0355(13) Uani 1 1 d . . . . .
H45 H 0.359444 0.901877 -0.036896 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3655(5) 0.9145(3) 0.0538(2) 0.0331(12) Uani 1 1 d . . . . .
H46 H 0.333244 0.961447 0.050684 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3960(5) 0.8823(3) 0.1108(2) 0.0270(11) Uani 1 1 d . . . . .
C48 C 0.3719(5) 0.9210(3) 0.1641(2) 0.0277(11) Uani 1 1 d . . . . .
C49 C 0.3884(5) 0.9231(3) 0.2738(2) 0.0279(11) Uani 1 1 d . . . . .
C50 C 0.4808(6) 0.9696(3) 0.3052(3) 0.0364(13) Uani 1 1 d . . . . .
H50 H 0.561084 0.979581 0.290916 0.044 Uiso 1 1 calc R U . . .
C51 C 0.4573(7) 1.0018(3) 0.3576(3) 0.0441(15) Uani 1 1 d . . . . .
H51 H 0.521875 1.033190 0.379730 0.053 Uiso 1 1 calc R U . . .
C52 C 0.3389(7) 0.9878(3) 0.3776(3) 0.0432(15) Uani 1 1 d . . . . .
H52 H 0.322035 1.010209 0.413314 0.052 Uiso 1 1 calc R U . . .
C53 C 0.2461(7) 0.9420(3) 0.3463(3) 0.0439(15) Uani 1 1 d . . . . .
H53 H 0.166175 0.931879 0.360763 0.053 Uiso 1 1 calc R U . . .
C54 C 0.2688(5) 0.9108(3) 0.2938(3) 0.0341(12) Uani 1 1 d . . . . .
H54 H 0.202588 0.880660 0.271043 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C55 1.751(7) . ?
Cl2 C55 1.774(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O1 C21 1.240(6) . ?
N1 C14 1.412(6) . ?
N1 C21 1.377(6) . ?
N1 C22 1.454(6) . ?
C1 C2 1.394(7) . ?
C1 C6 1.412(7) . ?
C1 C21 1.470(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(7) . ?
C6 C7 1.452(7) . ?
C7 C8 1.490(7) . ?
C7 C14 1.364(7) . ?
C8 C9 1.402(7) . ?
C8 C13 1.399(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.484(7) . ?
C15 C16 1.402(7) . ?
C15 C20 1.396(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(7) . ?
C20 H20 0.9500 . ?
C22 C23 1.396(7) . ?
C22 C27 1.380(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(8) . ?
C27 H27 0.9500 . ?
O2 C48 1.233(6) . ?
N2 C35 1.415(6) . ?
N2 C48 1.397(6) . ?
N2 C49 1.440(7) . ?
C28 C29 1.400(7) . ?
C28 C33 1.397(7) . ?
C28 C34 1.489(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.348(7) . ?
C34 C42 1.457(7) . ?
C35 C36 1.488(7) . ?
C36 C37 1.392(7) . ?
C36 C41 1.386(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(8) . ?
C42 C47 1.414(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(7) . ?
C47 C48 1.461(7) . ?
C49 C50 1.376(8) . ?
C49 C54 1.391(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.368(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(8) . ?
C54 H54 0.9500 . ?

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
Cl1 C55 Cl2 111.7(4) . . ?
Cl1 C55 H55A 109.3 . . ?
Cl1 C55 H55B 109.3 . . ?
Cl2 C55 H55A 109.3 . . ?
Cl2 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C14 N1 C22 119.5(4) . . ?
C21 N1 C14 123.9(4) . . ?
C21 N1 C22 116.6(4) . . ?
C2 C1 C6 120.6(5) . . ?
C2 C1 C21 119.1(5) . . ?
C6 C1 C21 120.4(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 119.3(5) . . ?
C5 C6 C1 117.9(5) . . ?
C5 C6 C7 122.8(5) . . ?
C6 C7 C8 119.6(4) . . ?
C14 C7 C6 119.8(5) . . ?
C14 C7 C8 120.5(5) . . ?
C9 C8 C7 121.1(5) . . ?
C13 C8 C7 120.8(5) . . ?
C13 C8 C9 118.0(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
N1 C14 C15 117.2(4) . . ?
C7 C14 N1 120.2(5) . . ?
C7 C14 C15 122.5(5) . . ?
C16 C15 C14 119.9(4) . . ?
C20 C15 C14 121.5(4) . . ?
C20 C15 C16 118.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20 119.7 . . ?
O1 C21 N1 120.7(5) . . ?
O1 C21 C1 122.9(5) . . ?
N1 C21 C1 116.4(4) . . ?
C23 C22 N1 119.6(4) . . ?
C27 C22 N1 119.5(4) . . ?
C27 C22 C23 120.8(5) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(5) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C35 N2 C49 119.5(4) . . ?
C48 N2 C35 123.1(4) . . ?
C48 N2 C49 117.3(4) . . ?
C29 C28 C34 121.8(5) . . ?
C33 C28 C29 118.0(5) . . ?
C33 C28 C34 120.2(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.3(5) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(5) . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C28 121.7(5) . . ?
C35 C34 C42 119.4(5) . . ?
C42 C34 C28 118.9(5) . . ?
N2 C35 C36 115.6(4) . . ?
C34 C35 N2 121.5(5) . . ?
C34 C35 C36 122.8(5) . . ?
C37 C36 C35 121.0(4) . . ?
C41 C36 C35 120.6(5) . . ?
C41 C36 C37 118.4(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C34 122.8(5) . . ?
C43 C42 C47 118.2(5) . . ?
C47 C42 C34 119.0(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.1(5) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(5) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.1(5) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C48 121.4(5) . . ?
C46 C47 C42 119.9(5) . . ?
C46 C47 C48 118.7(5) . . ?
O2 C48 N2 120.5(5) . . ?
O2 C48 C47 123.9(5) . . ?
N2 C48 C47 115.6(4) . . ?
C50 C49 N2 121.9(5) . . ?
C50 C49 C54 119.5(5) . . ?
C54 C49 N2 118.6(5) . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(6) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.5(6) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(6) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.9(6) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.3(5) . . ?
C53 C54 H54 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C14 C15 C16 110.7(5) . . . . ?
N1 C14 C15 C20 -70.7(6) . . . . ?
N1 C22 C23 C24 -179.4(5) . . . . ?
N1 C22 C27 C26 179.3(5) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C1 C6 C7 C8 -174.5(4) . . . . ?
C1 C6 C7 C14 1.3(7) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
C2 C1 C6 C7 179.7(4) . . . . ?
C2 C1 C21 O1 0.4(7) . . . . ?
C2 C1 C21 N1 179.5(4) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C4 C5 C6 C7 -178.9(5) . . . . ?
C5 C6 C7 C8 4.1(7) . . . . ?
C5 C6 C7 C14 179.9(4) . . . . ?
C6 C1 C2 C3 -1.7(8) . . . . ?
C6 C1 C21 O1 -178.4(5) . . . . ?
C6 C1 C21 N1 0.7(7) . . . . ?
C6 C7 C8 C9 -74.7(6) . . . . ?
C6 C7 C8 C13 104.1(6) . . . . ?
C6 C7 C14 N1 -0.4(7) . . . . ?
C6 C7 C14 C15 178.6(4) . . . . ?
C7 C8 C9 C10 177.7(5) . . . . ?
C7 C8 C13 C12 -177.9(5) . . . . ?
C7 C14 C15 C16 -68.3(6) . . . . ?
C7 C14 C15 C20 110.3(6) . . . . ?
C8 C7 C14 N1 175.3(4) . . . . ?
C8 C7 C14 C15 -5.7(7) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C8 C13 C12 0.9(8) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
C11 C12 C13 C8 -0.3(8) . . . . ?
C13 C8 C9 C10 -1.1(8) . . . . ?
C14 N1 C21 O1 179.4(4) . . . . ?
C14 N1 C21 C1 0.2(7) . . . . ?
C14 N1 C22 C23 -75.2(6) . . . . ?
C14 N1 C22 C27 104.8(5) . . . . ?
C14 C7 C8 C9 109.6(6) . . . . ?
C14 C7 C8 C13 -71.6(7) . . . . ?
C14 C15 C16 C17 179.4(5) . . . . ?
C14 C15 C20 C19 -179.7(5) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C15 C20 C19 -1.1(7) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C19 C20 C15 0.7(8) . . . . ?
C20 C15 C16 C17 0.8(7) . . . . ?
C21 N1 C14 C7 -0.4(7) . . . . ?
C21 N1 C14 C15 -179.4(4) . . . . ?
C21 N1 C22 C23 102.5(5) . . . . ?
C21 N1 C22 C27 -77.5(6) . . . . ?
C21 C1 C2 C3 179.4(5) . . . . ?
C21 C1 C6 C5 179.9(4) . . . . ?
C21 C1 C6 C7 -1.5(7) . . . . ?
C22 N1 C14 C7 177.1(4) . . . . ?
C22 N1 C14 C15 -1.9(6) . . . . ?
C22 N1 C21 O1 1.8(7) . . . . ?
C22 N1 C21 C1 -177.4(4) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C22 C27 C26 -0.6(8) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C24 C25 C26 C27 -0.2(8) . . . . ?
C25 C26 C27 C22 0.4(8) . . . . ?
C27 C22 C23 C24 0.5(7) . . . . ?
N2 C35 C36 C37 88.8(6) . . . . ?
N2 C35 C36 C41 -91.0(6) . . . . ?
N2 C49 C50 C51 -178.0(5) . . . . ?
N2 C49 C54 C53 177.1(5) . . . . ?
C28 C29 C30 C31 1.0(8) . . . . ?
C28 C34 C35 N2 -178.9(4) . . . . ?
C28 C34 C35 C36 3.9(7) . . . . ?
C28 C34 C42 C43 0.0(7) . . . . ?
C28 C34 C42 C47 179.8(4) . . . . ?
C29 C28 C33 C32 1.0(8) . . . . ?
C29 C28 C34 C35 77.7(6) . . . . ?
C29 C28 C34 C42 -101.8(6) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C30 C31 C32 C33 0.3(9) . . . . ?
C31 C32 C33 C28 -0.5(9) . . . . ?
C33 C28 C29 C30 -1.2(8) . . . . ?
C33 C28 C34 C35 -104.3(6) . . . . ?
C33 C28 C34 C42 76.2(6) . . . . ?
C34 C28 C29 C30 176.8(5) . . . . ?
C34 C28 C33 C32 -177.1(5) . . . . ?
C34 C35 C36 C37 -93.9(6) . . . . ?
C34 C35 C36 C41 86.3(6) . . . . ?
C34 C42 C43 C44 -178.6(5) . . . . ?
C34 C42 C47 C46 178.3(5) . . . . ?
C34 C42 C47 C48 -2.8(7) . . . . ?
C35 N2 C48 O2 177.4(4) . . . . ?
C35 N2 C48 C47 -3.4(6) . . . . ?
C35 N2 C49 C50 96.6(6) . . . . ?
C35 N2 C49 C54 -83.7(6) . . . . ?
C35 C34 C42 C43 -179.5(5) . . . . ?
C35 C34 C42 C47 0.3(7) . . . . ?
C35 C36 C37 C38 -179.6(5) . . . . ?
C35 C36 C41 C40 179.7(5) . . . . ?
C36 C37 C38 C39 -0.6(8) . . . . ?
C37 C36 C41 C40 -0.1(8) . . . . ?
C37 C38 C39 C40 0.9(8) . . . . ?
C38 C39 C40 C41 -0.9(9) . . . . ?
C39 C40 C41 C36 0.5(9) . . . . ?
C41 C36 C37 C38 0.2(8) . . . . ?
C42 C34 C35 N2 0.6(7) . . . . ?
C42 C34 C35 C36 -176.6(4) . . . . ?
C42 C43 C44 C45 -0.9(8) . . . . ?
C42 C47 C48 O2 -176.7(5) . . . . ?
C42 C47 C48 N2 4.2(7) . . . . ?
C43 C42 C47 C46 -1.9(7) . . . . ?
C43 C42 C47 C48 177.0(5) . . . . ?
C43 C44 C45 C46 0.4(8) . . . . ?
C44 C45 C46 C47 -0.6(8) . . . . ?
C45 C46 C47 C42 1.4(8) . . . . ?
C45 C46 C47 C48 -177.5(5) . . . . ?
C46 C47 C48 O2 2.3(8) . . . . ?
C46 C47 C48 N2 -176.8(4) . . . . ?
C47 C42 C43 C44 1.6(7) . . . . ?
C48 N2 C35 C34 1.1(7) . . . . ?
C48 N2 C35 C36 178.5(4) . . . . ?
C48 N2 C49 C50 -87.0(6) . . . . ?
C48 N2 C49 C54 92.6(6) . . . . ?
C49 N2 C35 C34 177.3(4) . . . . ?
C49 N2 C35 C36 -5.3(6) . . . . ?
C49 N2 C48 O2 1.2(7) . . . . ?
C49 N2 C48 C47 -179.7(4) . . . . ?
C49 C50 C51 C52 -1.1(9) . . . . ?
C50 C49 C54 C53 -3.2(8) . . . . ?
C50 C51 C52 C53 0.7(9) . . . . ?
C51 C52 C53 C54 -1.5(9) . . . . ?
C52 C53 C54 C49 2.8(9) . . . . ?
C54 C49 C50 C51 2.4(8) . . . . ?

_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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.474
####################################################################### 
# 
# 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_padp-pcz
_database_code_depnum_ccdc_archive 'CCDC 2526443'
loop_
_audit_author_name
_audit_author_address
'Luyao Liu'
;South China University of Technology
China
;
_audit_update_record             
;
2026-01-28 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2025-07-03
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H30 N2 O'
_chemical_formula_sum            'C45 H30 N2 O'
_chemical_formula_weight         614.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8050(6)
_cell_length_b                   18.3387(11)
_cell_length_c                   20.2686(11)
_cell_angle_alpha                63.146(6)
_cell_angle_beta                 80.571(5)
_cell_angle_gamma                83.606(6)
_cell_volume                     3204.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7813
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      65.0460
_cell_measurement_theta_min      4.3610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44643
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.392
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  91.00   0.50    0.50    --   62.24  15.00  90.00   64
  2  ω     56.00  88.00   0.50    0.50    --   62.24  15.00   0.00   64
  3  ω     57.00  85.00   0.50    0.50    --   62.24  15.00 -60.00   56
  4  ω     61.00 100.00   0.50    0.50    --   62.24  15.00-180.00   78
  5  ω     57.00 102.00   0.50    0.50    --   62.24  15.00-150.00   90
  6  ω     63.00 102.00   0.50    0.50    --   62.24  15.00-120.00   78
  7  ω     55.00  85.00   0.50    0.50    --   62.24  15.00  60.00   60
  8  ω     57.00  87.00   0.50    0.50    --   62.24  15.00 120.00   60
  9  ω     55.00  96.00   0.50    0.50    --   62.24  15.00 150.00   82
 10  ω     77.00 103.00   0.50    0.50    --   71.26  15.00 150.00   52
 11  ω     77.00 103.00   0.50    0.50    --   71.26  15.00  60.00   52
 12  ω     76.00 108.00   0.50    0.50    --   74.33  15.00 -30.00   64
 13  ω     80.00 111.00   0.50    0.50    --   71.26  15.00 -60.00   62
 14  ω     82.00 111.00   0.50    0.50    --   71.26  15.00-150.00   58
 15  ω     71.00 115.00   0.50    0.50    --   74.33  15.00-180.00   88
 16  ω     80.00 105.00   0.50    0.50    --   74.33  15.00 -90.00   50
 17  ω     74.00 100.00   0.50    0.50    --   74.33  15.00 -60.00   52
 18  ω     87.00 114.00   0.50    0.50    --   74.33  15.00-120.00   54
 19  ω     73.00  98.00   0.50    0.50    --   74.33  15.00   0.00   50
 20  ω     67.00 115.00   0.50    0.50    --   74.33  15.00  30.00   96
 21  ω     73.00  98.00   0.50    0.50    --   74.33  15.00  90.00   50
 22  ω     67.00 104.00   0.50    0.50    --   74.33  15.00 120.00   74
 23  ω     41.00  90.00   0.50    0.50    --   74.33-125.00  90.00   98
 24  ω     37.00  77.00   0.50    0.50    --   62.24-125.00 120.00   80
 25  ω     44.00  77.00   0.50    0.50    --   62.24-125.00  90.00   66
 26  ω     40.00  78.00   0.50    0.50    --   62.24-125.00 150.00   76
 27  ω     25.00  78.00   0.50    0.50    --   62.24-125.00  60.00  106
 28  ω     25.00  78.00   0.50    0.50    --   62.24-125.00 -30.00  106
 29  ω     30.00  78.00   0.50    0.50    --   62.24-125.00 -90.00   96
 30  ω     32.00  78.00   0.50    0.50    --   62.24-125.00-150.00   92
 31  ω     52.00  78.00   0.50    0.50    --   62.24-125.00-180.00   52
 32  ω     47.00  78.00   0.50    0.50    --   62.24-125.00-120.00   62
 33  ω     26.00  62.00   0.50    0.50    --   62.24-125.00 -60.00   72
 34  ω     61.00  87.00   0.50    0.50    --   71.26-125.00 -90.00   52
 35  ω     61.00  87.00   0.50    0.50    --   71.26-125.00-180.00   52
 36  ω     54.00  86.00   0.50    0.50    --   71.26-125.00 -60.00   64
 37  ω     31.00  76.00   0.50    0.50    --   62.24-125.00   0.00   90
 38  ω     26.00  59.00   0.50    0.50    --   62.24-125.00  30.00   66
 39  ω     50.00  84.00   0.50    0.50    --   71.26-125.00   0.00   68
 40  ω     65.00  90.00   0.50    0.50    --   74.33-125.00 -60.00   50
 41  ω     58.00  87.00   0.50    0.50    --   71.26-125.00  60.00   58
 42  ω     60.00  86.00   0.50    0.50    --   71.26-125.00  90.00   52
 43  ω     50.00  87.00   0.50    0.50    --   71.26-125.00 150.00   74
 44  ω     44.00  90.00   0.50    0.50    --   74.33-125.00 120.00   92
 45  ω     50.00  90.00   0.50    0.50    --   74.33-125.00  60.00   80
 46  ω     64.00  89.00   0.50    0.50    --   74.33-125.00 150.00   50
 47  ω     39.00  90.00   0.50    0.50    --   74.33-125.00  30.00  102
 48  ω     39.00  90.00   0.50    0.50    --   74.33-125.00 -30.00  102
 49  ω     43.00  90.00   0.50    0.50    --   74.33-125.00 -90.00   94
 50  ω     41.00  90.00   0.50    0.50    --   74.33-125.00-120.00   98
 51  ω     43.00  90.00   0.50    0.50    --   74.33-125.00-150.00   94
 52  ω     39.00  90.00   0.50    0.50    --   74.33-125.00-180.00  102
 53  ω     65.00  90.00   0.50    0.50    --   74.33-125.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1060228000
_diffrn_orient_matrix_UB_12      0.0529437000
_diffrn_orient_matrix_UB_13      -0.0529179000
_diffrn_orient_matrix_UB_21      -0.0942838000
_diffrn_orient_matrix_UB_22      0.0070982000
_diffrn_orient_matrix_UB_23      0.0657386000
_diffrn_orient_matrix_UB_31      0.0726935000
_diffrn_orient_matrix_UB_32      0.0776515000
_diffrn_orient_matrix_UB_33      -0.0160394000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8745
_reflns_number_total             10911
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10911
_refine_ls_number_restraints     840
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.1796
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+25.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3447
_refine_ls_wR_factor_ref         0.3608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.0008 and sigma for
terminal atoms of 0.0016
Uanis(C74) \\sim Ueq: with sigma of 0.0008 and sigma for terminal atoms of
0.0016
3. Rigid body (RIGU) restrains
 C73, O2, C70, N3, C69, C77, C71, C66, C68, C78, C01M, C72, C76, C65, C67, C79,
  C83, C84, C75, C64, C80, C82, C85, C89, C74, C61, C81, C86, C88, C63, C60,
 C87, C62, C59, C58, N4, C46, C57, C51, C47, C52, C56, C50, C48, C53, C55, C49,
 C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C6, O1, C25, N2, C24, C32, C26, C21, C23, C33, C45, C27, C31, C20, C22, C34,
 C38, C44, C28, C30, C19, C35, C37, C39, C43, C29, C16, C36, C40, C42, C18, C15,
  C41, C17, C14, C13, N1, C12, C11, C7, C4, C5, C10, C8, C3, C1, C9, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
4.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C47(H47), C59(H59), C65(H65), C11(H11), C27(H27), C3(H3), C63(H63),
 C34(H34), C79(H79), C5(H5), C68(H68), C60(H60), C72(H72), C20(H20), C14(H14),
 C38(H38), C53(H53), C80(H80), C86(H86), C81(H81), C40(H40), C23(H23), C48(H48),
  C54(H54), C87(H87), C15(H15), C82(H82), C83(H83), C22(H22), C73(H73), C9(H9),
 C29(H29), C74(H74), C28(H28), C85(H85), C30(H30), C41(H41), C89(H89), C39(H39),
  C31(H31), C62(H62), C56(H56), C8(H8), C2(H2), C43(H43), C75(H75), C50(H50),
 C67(H67), C88(H88), C42(H42), C10(H10), C49(H49), C76(H76), C37(H37), C1(H1),
 C55(H55), C35(H35), C17(H17), C36(H36)
;
_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 0.1912(4) 1.13411(18) -0.20098(17) 0.0319(8) Uani 1 1 d . . . . .
O2 O 0.8132(4) 1.16257(17) -0.72129(18) 0.0347(9) Uani 1 1 d . . . . .
N3 N 0.7705(4) 1.16414(19) -0.6079(2) 0.0218(7) Uani 1 1 d . . . . .
N2 N 0.1776(4) 1.1326(2) -0.0869(2) 0.0231(7) Uani 1 1 d . . . . .
N4 N 0.8580(4) 0.51259(19) -0.3887(2) 0.0237(9) Uani 1 1 d . . . . .
N1 N 0.4974(4) 0.5041(2) 0.1049(2) 0.0299(10) Uani 1 1 d . . . . .
C33 C 0.1681(5) 1.1429(3) 0.0318(2) 0.0227(4) Uani 1 1 d . U . . .
C69 C 0.7973(4) 1.0338(2) -0.6119(2) 0.0232(8) Uani 1 1 d . . . . .
C24 C 0.2487(4) 1.0070(2) -0.0983(2) 0.0199(7) Uani 1 1 d . . . . .
C66 C 0.7746(4) 0.9953(2) -0.5343(2) 0.0214(8) Uani 1 1 d . . . . .
C45 C 0.2352(4) 1.0120(2) 0.0223(2) 0.0193(7) Uani 1 1 d . . . . .
C51 C 0.8145(5) 0.3778(2) -0.3151(2) 0.0229(9) Uani 1 1 d . . . . .
C18 C 0.3302(5) 0.6987(2) -0.0216(2) 0.0248(8) Uani 1 1 d . . . . .
H18 H 0.282025 0.719207 -0.063929 0.030 Uiso 1 1 calc R U . . .
C47 C 0.6099(5) 0.4717(2) -0.3434(2) 0.0234(10) Uani 1 1 d . . . . .
H47 H 0.569277 0.525233 -0.367087 0.028 Uiso 1 1 calc R U . . .
C32 C 0.1946(4) 1.0937(2) -0.0115(2) 0.0208(7) Uani 1 1 d . . . . .
C12 C 0.6391(5) 0.4837(2) 0.1037(3) 0.0266(10) Uani 1 1 d . . . . .
C59 C 0.7628(4) 0.6412(2) -0.3899(2) 0.0224(8) Uani 1 1 d . . . . .
H59 H 0.720537 0.612007 -0.340104 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3617(4) 0.7510(2) 0.0052(2) 0.0214(6) Uani 1 1 d . . . . .
C65 C 0.7825(4) 0.9076(2) -0.4987(2) 0.0197(8) Uani 1 1 d . . . . .
H65 H 0.770365 0.879138 -0.445813 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7486(5) 0.5351(3) 0.0680(3) 0.0282(11) Uani 1 1 d . . . . .
H11 H 0.733374 0.592444 0.040335 0.034 Uiso 1 1 calc R U . . .
C46 C 0.7532(5) 0.4580(2) -0.3497(2) 0.0250(10) Uani 1 1 d . . . . .
C78 C 0.6934(4) 1.1791(2) -0.4912(2) 0.0198(6) Uani 1 1 d . . . . .
C4 C 0.5237(5) 0.3659(2) 0.1717(2) 0.0258(10) Uani 1 1 d . . . . .
C58 C 0.8383(4) 0.6004(2) -0.4280(2) 0.0208(8) Uani 1 1 d . . . . .
C27 C 0.2245(5) 1.2790(2) -0.1398(2) 0.0235(10) Uani 1 1 d . . . . .
H27 H 0.320618 1.265478 -0.138155 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4745(5) 0.2866(2) 0.2165(2) 0.0266(10) Uani 1 1 d . . . . .
H3 H 0.537423 0.240641 0.234097 0.032 Uiso 1 1 calc R U . . .
C77 C 0.7378(4) 1.1266(2) -0.5296(2) 0.0209(8) Uani 1 1 d . . . . .
C84 C 0.7030(5) 0.9993(2) -0.4089(2) 0.0219(8) Uani 1 1 d . . . . .
C63 C 0.8893(4) 0.7263(2) -0.5357(3) 0.0238(9) Uani 1 1 d . . . . .
H63 H 0.931537 0.754571 -0.585712 0.029 Uiso 1 1 calc R U . . .
C34 C 0.2780(5) 1.1776(3) 0.0417(3) 0.0315(6) Uani 1 1 d . . . . .
H34 H 0.368428 1.172047 0.018575 0.038 Uiso 1 1 calc R U . . .
C79 C 0.7872(5) 1.2183(2) -0.4761(2) 0.0230(6) Uani 1 1 d . . . . .
H79 H 0.883605 1.208448 -0.486544 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1302(4) 1.2183(2) -0.1180(2) 0.0211(9) Uani 1 1 d . . . . .
C5 C 0.2839(5) 0.4232(2) 0.1652(2) 0.0268(11) Uani 1 1 d . . . . .
H5 H 0.220180 0.468773 0.147932 0.032 Uiso 1 1 calc R U . . .
C68 C 0.8228(4) 0.9901(2) -0.6541(2) 0.0238(8) Uani 1 1 d . . . . .
H68 H 0.839442 1.018153 -0.706917 0.029 Uiso 1 1 calc R U . . .
C44 C 0.2552(4) 0.9705(2) 0.1026(2) 0.0180(8) Uani 1 1 d . . . . .
C60 C 0.7498(4) 0.7278(2) -0.4273(2) 0.0220(9) Uani 1 1 d . . . . .
H60 H 0.695943 0.756959 -0.402763 0.026 Uiso 1 1 calc R U . . .
C57 C 0.9857(5) 0.4694(2) -0.3829(2) 0.0237(10) Uani 1 1 d . . . . .
C71 C 0.7815(5) 1.2541(2) -0.6438(3) 0.0255(10) Uani 1 1 d . . . . .
C7 C 0.6604(5) 0.3984(2) 0.1441(3) 0.0277(11) Uani 1 1 d . . . . .
C21 C 0.2598(4) 0.9687(2) -0.0226(2) 0.0212(4) Uani 1 1 d . U . . .
C72 C 0.9045(5) 1.2876(2) -0.6556(2) 0.0260(10) Uani 1 1 d . . . . .
H72 H 0.986187 1.253473 -0.644730 0.031 Uiso 1 1 calc R U . . .
C64 C 0.8073(4) 0.8641(2) -0.5399(2) 0.0197(7) Uani 1 1 d . . . . .
C20 C 0.2985(4) 0.8837(2) 0.0094(2) 0.0219(8) Uani 1 1 d . . . . .
H20 H 0.305984 0.855270 0.061244 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2052(4) 1.0968(3) -0.1344(2) 0.0237(7) Uani 1 1 d . . . . .
C52 C 0.9611(5) 0.3850(2) -0.3357(2) 0.0236(10) Uani 1 1 d . . . . .
C19 C 0.3248(4) 0.8426(2) -0.0332(2) 0.0219(7) Uani 1 1 d . . . . .
C14 C 0.4696(5) 0.6379(2) 0.1020(3) 0.0248(8) Uani 1 1 d . . . . .
H14 H 0.516112 0.616928 0.144922 0.030 Uiso 1 1 calc R U . . .
C38 C 0.0386(5) 1.1530(3) 0.0653(3) 0.0299(7) Uani 1 1 d . . . . .
H38 H -0.037735 1.131277 0.057717 0.036 Uiso 1 1 calc R U . . .
C53 C 1.0754(5) 0.3292(3) -0.3184(2) 0.0285(11) Uani 1 1 d . . . . .
H53 H 1.062069 0.272809 -0.286662 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4418(4) 0.5861(2) 0.0739(2) 0.0221(6) Uani 1 1 d . . . . .
C80 C 0.7410(5) 1.2725(2) -0.4454(3) 0.0268(7) Uani 1 1 d . . . . .
H80 H 0.806335 1.298521 -0.434256 0.032 Uiso 1 1 calc R U . . .
C70 C 0.7953(5) 1.1254(3) -0.6534(3) 0.0276(9) Uani 1 1 d . . . . .
C86 C 0.7712(6) 0.9426(3) -0.2850(3) 0.0321(10) Uani 1 1 d . . . . .
H86 H 0.840927 0.929833 -0.253464 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4249(5) 0.4329(2) 0.1472(2) 0.0240(10) Uani 1 1 d . . . . .
C81 C 0.6023(5) 1.2885(3) -0.4312(2) 0.0276(8) Uani 1 1 d . . . . .
H81 H 0.572100 1.326748 -0.411714 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4117(5) 0.9113(3) 0.1966(3) 0.0308(11) Uani 1 1 d . . . . .
H40 H 0.503537 0.898405 0.208901 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2787(4) 0.9659(2) -0.1420(2) 0.0231(8) Uani 1 1 d . . . . .
H23 H 0.272616 0.993925 -0.193993 0.028 Uiso 1 1 calc R U . . .
C01M C 0.7396(4) 1.0414(2) -0.4927(2) 0.0218(8) Uani 1 1 d . . . . .
C48 C 0.5283(5) 0.4042(3) -0.3012(3) 0.0307(12) Uani 1 1 d . . . . .
H48 H 0.430488 0.412325 -0.296516 0.037 Uiso 1 1 calc R U . . .
C54 C 1.2054(5) 0.3566(3) -0.3475(3) 0.0328(11) Uani 1 1 d . . . . .
H54 H 1.282366 0.318695 -0.335690 0.039 Uiso 1 1 calc R U . . .
C87 C 0.6352(5) 0.9245(3) -0.2550(3) 0.0339(10) Uani 1 1 d . . . . .
H87 H 0.611304 0.898703 -0.202364 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4306(5) 0.7205(3) 0.0682(3) 0.0259(8) Uani 1 1 d . . . . .
H15 H 0.450422 0.755912 0.087726 0.031 Uiso 1 1 calc R U . . .
C82 C 0.5061(5) 1.2491(3) -0.4453(3) 0.0365(7) Uani 1 1 d . . . . .
H82 H 0.409970 1.259312 -0.434299 0.044 Uiso 1 1 calc R U . . .
C83 C 0.5507(5) 1.1945(3) -0.4755(2) 0.0272(7) Uani 1 1 d . . . . .
H83 H 0.485083 1.167630 -0.485566 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3177(5) 0.8832(3) -0.1093(3) 0.0290(10) Uani 1 1 d . . . . .
H22 H 0.339491 0.854512 -0.138973 0.035 Uiso 1 1 calc R U . . .
C73 C 0.9117(5) 1.3717(3) -0.6835(3) 0.0314(11) Uani 1 1 d . . . . .
H73 H 0.997688 1.395418 -0.691167 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9045(5) 0.4144(3) 0.1144(3) 0.0337(12) Uani 1 1 d . . . . .
H9 H 0.996458 0.391696 0.117589 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0365(5) 1.3793(3) -0.1658(2) 0.0253(10) Uani 1 1 d . . . . .
H29 H 0.004700 1.434777 -0.181893 0.030 Uiso 1 1 calc R U . . .
C74 C 0.7916(5) 1.4209(3) -0.7002(2) 0.0291(4) Uani 1 1 d . U . . .
H74 H 0.795909 1.478433 -0.718701 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1752(5) 1.3595(3) -0.1639(3) 0.0314(11) Uani 1 1 d . . . . .
H28 H 0.238460 1.401517 -0.179339 0.038 Uiso 1 1 calc R U . . .
C85 C 0.8045(5) 0.9803(3) -0.3629(3) 0.0275(10) Uani 1 1 d . . . . .
H85 H 0.897695 0.992830 -0.384236 0.033 Uiso 1 1 calc R U . . .
C30 C -0.0577(5) 1.3194(3) -0.1446(3) 0.0318(12) Uani 1 1 d . . . . .
H30 H -0.153872 1.333136 -0.145491 0.038 Uiso 1 1 calc R U . . .
C41 C 0.3002(5) 0.8906(3) 0.2526(3) 0.0332(11) Uani 1 1 d . . . . .
H41 H 0.315047 0.864980 0.303501 0.040 Uiso 1 1 calc R U . . .
C89 C 0.5661(5) 0.9809(3) -0.3775(3) 0.0300(11) Uani 1 1 d . . . . .
H89 H 0.495330 0.993914 -0.408436 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3884(5) 0.9510(3) 0.1227(3) 0.0284(10) Uani 1 1 d . . . . .
H39 H 0.465267 0.965176 0.084654 0.034 Uiso 1 1 calc R U . . .
C61 C 0.8158(4) 0.7706(2) -0.4997(2) 0.0236(8) Uani 1 1 d . . . . .
C31 C -0.0087(5) 1.2384(3) -0.1219(3) 0.0295(12) Uani 1 1 d . . . . .
H31 H -0.071649 1.196799 -0.109106 0.035 Uiso 1 1 calc R U . . .
C62 C 0.9015(5) 0.6422(3) -0.5000(3) 0.0258(10) Uani 1 1 d . . . . .
H62 H 0.953449 0.612997 -0.524907 0.031 Uiso 1 1 calc R U . . .
C56 C 1.1179(5) 0.4975(3) -0.4122(2) 0.0257(10) Uani 1 1 d . . . . .
H56 H 1.133461 0.553837 -0.442921 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7940(5) 0.3630(3) 0.1496(2) 0.0296(11) Uani 1 1 d . . . . .
H8 H 0.809261 0.305509 0.176513 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3330(5) 0.2767(3) 0.2345(3) 0.0322(11) Uani 1 1 d . . . . .
H2 H 0.299475 0.223337 0.264271 0.039 Uiso 1 1 calc R U . . .
C43 C 0.1450(5) 0.9474(2) 0.1594(2) 0.0259(10) Uani 1 1 d . . . . .
H43 H 0.052904 0.958915 0.147399 0.031 Uiso 1 1 calc R U . . .
C75 C 0.6669(5) 1.3875(3) -0.6903(3) 0.0316(10) Uani 1 1 d . . . . .
H75 H 0.586150 1.422026 -0.703143 0.038 Uiso 1 1 calc R U . . .
C50 C 0.7281(5) 0.3119(3) -0.2732(2) 0.0277(11) Uani 1 1 d . . . . .
H50 H 0.767171 0.257874 -0.249838 0.033 Uiso 1 1 calc R U . . .
C67 C 0.8237(5) 0.9051(3) -0.6181(3) 0.0270(10) Uani 1 1 d . . . . .
H67 H 0.835517 0.874810 -0.646390 0.032 Uiso 1 1 calc R U . . .
C88 C 0.5346(5) 0.9435(3) -0.3004(3) 0.0327(10) Uani 1 1 d . . . . .
H88 H 0.441562 0.930840 -0.278849 0.039 Uiso 1 1 calc R U . . .
C42 C 0.1685(6) 0.9074(3) 0.2338(3) 0.0354(11) Uani 1 1 d . . . . .
H42 H 0.092042 0.891598 0.272076 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8822(5) 0.4993(3) 0.0741(3) 0.0347(12) Uani 1 1 d . . . . .
H10 H 0.959415 0.533053 0.050671 0.042 Uiso 1 1 calc R U . . .
C49 C 0.5857(5) 0.3255(3) -0.2658(3) 0.0316(12) Uani 1 1 d . . . . .
H49 H 0.527267 0.280947 -0.236469 0.038 Uiso 1 1 calc R U . . .
C76 C 0.6583(5) 1.3030(2) -0.6615(2) 0.0267(11) Uani 1 1 d . . . . .
H76 H 0.572606 1.279016 -0.653944 0.032 Uiso 1 1 calc R U . . .
C37 C 0.0157(6) 1.1928(3) 0.1085(3) 0.0427(7) Uani 1 1 d . . . . .
H37 H -0.074300 1.196173 0.133108 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2381(5) 0.3438(2) 0.2097(2) 0.0290(11) Uani 1 1 d . . . . .
H1 H 0.141670 0.335254 0.223235 0.035 Uiso 1 1 calc R U . . .
C55 C 1.2279(5) 0.4389(3) -0.3943(2) 0.0293(11) Uani 1 1 d . . . . .
H55 H 1.319859 0.455710 -0.414585 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2578(6) 1.2193(3) 0.0839(3) 0.0343(7) Uani 1 1 d . . . . .
H35 H 0.333797 1.241823 0.090932 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3694(5) 0.6151(3) 0.0137(3) 0.0320(8) Uani 1 1 d . . . . .
H17 H 0.345897 0.578732 -0.003951 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1254(6) 1.2286(3) 0.1164(3) 0.0419(10) Uani 1 1 d . . . . .
H36 H 0.109812 1.259537 0.144123 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C25 1.230(5) . ?
O2 C70 1.220(5) . ?
N3 C77 1.411(5) . ?
N3 C71 1.480(5) . ?
N3 C70 1.377(7) . ?
N2 C32 1.393(6) . ?
N2 C26 1.457(5) . ?
N2 C25 1.372(7) . ?
N4 C46 1.390(5) . ?
N4 C58 1.445(5) . ?
N4 C57 1.396(6) . ?
N1 C12 1.397(6) . ?
N1 C13 1.425(5) . ?
N1 C6 1.394(5) . ?
C33 C32 1.497(7) . ?
C33 C34 1.394(7) . ?
C33 C38 1.373(6) . ?
C69 C66 1.391(6) . ?
C69 C68 1.392(7) . ?
C69 C70 1.502(6) . ?
C24 C21 1.387(6) . ?
C24 C25 1.513(6) . ?
C24 C23 1.381(7) . ?
C66 C65 1.434(5) . ?
C66 C01M 1.425(7) . ?
C45 C32 1.379(5) . ?
C45 C44 1.491(6) . ?
C45 C21 1.433(7) . ?
C51 C46 1.424(6) . ?
C51 C52 1.433(6) . ?
C51 C50 1.402(6) . ?
C18 H18 0.9500 . ?
C18 C16 1.378(7) . ?
C18 C17 1.407(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.395(6) . ?
C47 C48 1.394(6) . ?
C12 C11 1.385(6) . ?
C12 C7 1.410(6) . ?
C59 H59 0.9500 . ?
C59 C58 1.383(7) . ?
C59 C60 1.418(5) . ?
C16 C19 1.528(5) . ?
C16 C15 1.397(7) . ?
C65 H65 0.9500 . ?
C65 C64 1.374(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.396(7) . ?
C78 C77 1.482(7) . ?
C78 C79 1.377(7) . ?
C78 C83 1.409(6) . ?
C4 C3 1.411(6) . ?
C4 C7 1.448(7) . ?
C4 C6 1.427(6) . ?
C58 C62 1.378(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.393(6) . ?
C27 C28 1.384(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(7) . ?
C77 C01M 1.393(6) . ?
C84 C01M 1.512(6) . ?
C84 C85 1.383(7) . ?
C84 C89 1.396(6) . ?
C63 H63 0.9500 . ?
C63 C61 1.394(7) . ?
C63 C62 1.376(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.393(7) . ?
C26 C31 1.377(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(6) . ?
C5 C1 1.400(6) . ?
C68 H68 0.9500 . ?
C68 C67 1.392(6) . ?
C44 C39 1.391(6) . ?
C44 C43 1.387(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(6) . ?
C57 C52 1.429(5) . ?
C57 C56 1.385(6) . ?
C71 C72 1.351(7) . ?
C71 C76 1.414(6) . ?
C7 C8 1.395(7) . ?
C21 C20 1.424(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.389(6) . ?
C64 C61 1.529(6) . ?
C64 C67 1.402(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.362(7) . ?
C52 C53 1.405(6) . ?
C19 C22 1.386(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.376(7) . ?
C14 C15 1.389(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.351(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.361(7) . ?
C13 C17 1.375(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.370(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.381(7) . ?
C86 C85 1.405(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.385(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(7) . ?
C40 C39 1.384(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.369(8) . ?
C15 H15 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.393(8) . ?
C83 H83 0.9500 . ?
C22 H22 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.390(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(7) . ?
C9 C10 1.405(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.370(7) . ?
C29 C30 1.384(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(7) . ?
C28 H28 0.9500 . ?
C85 H85 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.394(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(8) . ?
C89 H89 0.9500 . ?
C89 C88 1.388(6) . ?
C39 H39 0.9500 . ?
C31 H31 0.9500 . ?
C62 H62 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.402(6) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.405(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.395(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.394(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.387(7) . ?
C67 H67 0.9500 . ?
C88 H88 0.9500 . ?
C42 H42 0.9500 . ?
C10 H10 0.9500 . ?
C49 H49 0.9500 . ?
C76 H76 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.387(9) . ?
C1 H1 0.9500 . ?
C55 H55 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.385(8) . ?
C17 H17 0.9500 . ?
C36 H36 0.9500 . ?

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
C77 N3 C71 116.1(4) . . ?
C70 N3 C77 126.6(3) . . ?
C70 N3 C71 117.3(3) . . ?
C32 N2 C26 117.7(4) . . ?
C25 N2 C32 124.9(3) . . ?
C25 N2 C26 117.4(3) . . ?
C46 N4 C58 125.3(4) . . ?
C46 N4 C57 109.4(3) . . ?
C57 N4 C58 125.3(3) . . ?
C12 N1 C13 123.6(4) . . ?
C6 N1 C12 108.7(3) . . ?
C6 N1 C13 127.4(4) . . ?
C34 C33 C32 119.9(4) . . ?
C38 C33 C32 122.3(4) . . ?
C38 C33 C34 117.8(5) . . ?
C66 C69 C68 122.3(4) . . ?
C66 C69 C70 120.5(5) . . ?
C68 C69 C70 117.3(4) . . ?
C21 C24 C25 119.1(4) . . ?
C23 C24 C21 122.0(4) . . ?
C23 C24 C25 119.0(4) . . ?
C69 C66 C65 117.1(4) . . ?
C69 C66 C01M 121.1(4) . . ?
C01M C66 C65 121.8(4) . . ?
C32 C45 C44 121.0(4) . . ?
C32 C45 C21 117.9(4) . . ?
C21 C45 C44 121.1(3) . . ?
C46 C51 C52 106.9(3) . . ?
C50 C51 C46 118.8(4) . . ?
C50 C51 C52 134.2(4) . . ?
C16 C18 H18 120.0 . . ?
C16 C18 C17 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C46 C47 H47 121.1 . . ?
C48 C47 H47 121.1 . . ?
C48 C47 C46 117.8(4) . . ?
N2 C32 C33 118.3(3) . . ?
C45 C32 N2 120.9(4) . . ?
C45 C32 C33 120.8(4) . . ?
N1 C12 C7 109.8(4) . . ?
C11 C12 N1 128.3(4) . . ?
C11 C12 C7 121.8(4) . . ?
C58 C59 H59 120.8 . . ?
C58 C59 C60 118.3(4) . . ?
C60 C59 H59 120.8 . . ?
C18 C16 C19 121.4(4) . . ?
C18 C16 C15 119.9(4) . . ?
C15 C16 C19 118.7(4) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 C66 121.0(4) . . ?
C64 C65 H65 119.5 . . ?
C12 C11 H11 121.3 . . ?
C12 C11 C10 117.4(4) . . ?
C10 C11 H11 121.3 . . ?
N4 C46 C51 108.5(4) . . ?
N4 C46 C47 130.2(4) . . ?
C47 C46 C51 121.3(4) . . ?
C79 C78 C77 121.8(4) . . ?
C79 C78 C83 119.3(5) . . ?
C83 C78 C77 118.6(4) . . ?
C3 C4 C7 133.9(4) . . ?
C3 C4 C6 118.3(4) . . ?
C6 C4 C7 107.8(3) . . ?
C59 C58 N4 118.4(4) . . ?
C62 C58 N4 120.1(4) . . ?
C62 C58 C59 121.4(4) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C28 C27 C26 118.7(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
N3 C77 C78 118.7(3) . . ?
C01M C77 N3 118.1(4) . . ?
C01M C77 C78 123.1(4) . . ?
C85 C84 C01M 120.3(4) . . ?
C85 C84 C89 119.6(4) . . ?
C89 C84 C01M 120.2(4) . . ?
C61 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C61 121.0(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H34 119.5 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.2(4) . . ?
C80 C79 H79 119.9 . . ?
C27 C26 N2 119.8(4) . . ?
C31 C26 N2 119.6(4) . . ?
C31 C26 C27 120.5(4) . . ?
C6 C5 H5 121.2 . . ?
C6 C5 C1 117.7(4) . . ?
C1 C5 H5 121.2 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.4(4) . . ?
C67 C68 H68 120.3 . . ?
C39 C44 C45 119.8(4) . . ?
C43 C44 C45 122.4(4) . . ?
C43 C44 C39 117.8(4) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.5(4) . . ?
C61 C60 H60 119.7 . . ?
N4 C57 C52 107.8(4) . . ?
C56 C57 N4 130.1(4) . . ?
C56 C57 C52 122.0(4) . . ?
C72 C71 N3 120.6(4) . . ?
C72 C71 C76 121.6(4) . . ?
C76 C71 N3 117.7(4) . . ?
C12 C7 C4 105.8(4) . . ?
C8 C7 C12 120.5(4) . . ?
C8 C7 C4 133.7(4) . . ?
C24 C21 C45 122.1(4) . . ?
C24 C21 C20 117.2(5) . . ?
C20 C21 C45 120.7(4) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.1(4) . . ?
C73 C72 H72 120.0 . . ?
C65 C64 C61 119.3(4) . . ?
C65 C64 C67 120.2(4) . . ?
C67 C64 C61 120.5(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.5 . . ?
O1 C25 N2 122.6(4) . . ?
O1 C25 C24 122.4(5) . . ?
N2 C25 C24 115.0(4) . . ?
C57 C52 C51 107.4(4) . . ?
C53 C52 C51 134.1(4) . . ?
C53 C52 C57 118.5(4) . . ?
C20 C19 C16 118.1(4) . . ?
C20 C19 C22 120.6(4) . . ?
C22 C19 C16 121.3(5) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C33 C38 H38 118.7 . . ?
C37 C38 C33 122.5(5) . . ?
C37 C38 H38 118.7 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.5(4) . . ?
C54 C53 H53 120.2 . . ?
C14 C13 N1 118.9(4) . . ?
C17 C13 N1 120.8(5) . . ?
C17 C13 C14 120.1(4) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.6(5) . . ?
C81 C80 H80 119.7 . . ?
O2 C70 N3 122.8(4) . . ?
O2 C70 C69 123.4(5) . . ?
N3 C70 C69 113.8(4) . . ?
C87 C86 H86 120.6 . . ?
C87 C86 C85 118.8(5) . . ?
C85 C86 H86 120.6 . . ?
N1 C6 C4 107.8(4) . . ?
C5 C6 N1 129.4(4) . . ?
C5 C6 C4 122.8(4) . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.2(5) . . ?
C82 C81 H81 119.9 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.7(5) . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
C66 C01M C84 120.9(4) . . ?
C77 C01M C66 119.7(4) . . ?
C77 C01M C84 119.4(4) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.0(5) . . ?
C49 C48 H48 119.0 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.5(4) . . ?
C55 C54 H54 119.3 . . ?
C86 C87 H87 119.7 . . ?
C88 C87 C86 120.5(5) . . ?
C88 C87 H87 119.7 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.3(5) . . ?
C14 C15 H15 120.3 . . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 119.8(5) . . ?
C83 C82 H82 120.1 . . ?
C78 C83 H83 120.0 . . ?
C82 C83 C78 119.9(5) . . ?
C82 C83 H83 120.1 . . ?
C19 C22 C23 119.9(5) . . ?
C19 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.3(5) . . ?
C74 C73 H73 120.3 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(4) . . ?
C30 C29 H29 119.6 . . ?
C73 C74 H74 119.6 . . ?
C75 C74 C73 120.9(4) . . ?
C75 C74 H74 119.6 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C84 C85 C86 120.7(4) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(4) . . ?
C31 C30 H30 120.6 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(5) . . ?
C42 C41 H41 120.3 . . ?
C84 C89 H89 120.4 . . ?
C88 C89 C84 119.1(5) . . ?
C88 C89 H89 120.4 . . ?
C44 C39 H39 119.1 . . ?
C40 C39 C44 121.7(4) . . ?
C40 C39 H39 119.1 . . ?
C63 C61 C60 118.7(4) . . ?
C63 C61 C64 120.0(4) . . ?
C60 C61 C64 121.4(4) . . ?
C26 C31 C30 120.4(4) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C58 C62 H62 120.0 . . ?
C63 C62 C58 120.0(5) . . ?
C63 C62 H62 120.0 . . ?
C57 C56 H56 121.5 . . ?
C57 C56 C55 117.0(4) . . ?
C55 C56 H56 121.5 . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 117.9(4) . . ?
C9 C8 H8 121.0 . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.4(4) . . ?
C1 C2 H2 119.3 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.5(4) . . ?
C42 C43 H43 119.8 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.2(4) . . ?
C76 C75 H75 119.9 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0(4) . . ?
C49 C50 H50 120.0 . . ?
C68 C67 C64 119.9(5) . . ?
C68 C67 H67 120.0 . . ?
C64 C67 H67 120.0 . . ?
C87 C88 C89 121.2(5) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
C41 C42 C43 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C71 C76 H76 121.1 . . ?
C75 C76 C71 117.8(4) . . ?
C75 C76 H76 121.1 . . ?
C38 C37 H37 120.5 . . ?
C38 C37 C36 119.0(5) . . ?
C36 C37 H37 120.5 . . ?
C5 C1 C2 120.8(5) . . ?
C5 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C54 C55 C56 121.4(4) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(5) . . ?
C36 C35 H35 120.3 . . ?
C18 C17 H17 120.1 . . ?
C13 C17 C18 119.7(5) . . ?
C13 C17 H17 120.1 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(6) . . ?
C35 C36 H36 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C77 C01M C66 0.4(6) . . . . ?
N3 C77 C01M C84 -179.1(4) . . . . ?
N3 C71 C72 C73 -174.6(5) . . . . ?
N3 C71 C76 C75 175.4(4) . . . . ?
N2 C26 C31 C30 173.6(5) . . . . ?
N4 C58 C62 C63 -176.2(4) . . . . ?
N4 C57 C52 C51 2.0(6) . . . . ?
N4 C57 C52 C53 -177.1(5) . . . . ?
N4 C57 C56 C55 177.7(5) . . . . ?
N1 C12 C11 C10 -178.8(5) . . . . ?
N1 C12 C7 C4 -0.6(6) . . . . ?
N1 C12 C7 C8 178.7(5) . . . . ?
N1 C13 C17 C18 -172.2(4) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C33 C38 C37 C36 3.5(7) . . . . ?
C69 C66 C65 C64 -1.9(6) . . . . ?
C69 C66 C01M C77 -4.8(7) . . . . ?
C69 C66 C01M C84 174.7(4) . . . . ?
C69 C68 C67 C64 -3.8(7) . . . . ?
C24 C21 C20 C19 0.8(6) . . . . ?
C24 C23 C22 C19 0.7(7) . . . . ?
C66 C69 C68 C67 1.0(7) . . . . ?
C66 C69 C70 O2 -179.3(5) . . . . ?
C66 C69 C70 N3 0.3(6) . . . . ?
C66 C65 C64 C61 179.6(4) . . . . ?
C66 C65 C64 C67 -0.8(6) . . . . ?
C45 C44 C39 C40 -179.0(5) . . . . ?
C45 C44 C43 C42 178.8(4) . . . . ?
C45 C21 C20 C19 -178.6(4) . . . . ?
C51 C52 C53 C54 -179.5(6) . . . . ?
C51 C50 C49 C48 1.4(8) . . . . ?
C18 C16 C19 C20 150.5(4) . . . . ?
C18 C16 C19 C22 -29.4(6) . . . . ?
C18 C16 C15 C14 1.7(6) . . . . ?
C47 C48 C49 C50 -1.5(9) . . . . ?
C32 N2 C26 C27 81.9(5) . . . . ?
C32 N2 C26 C31 -94.6(6) . . . . ?
C32 N2 C25 O1 -178.5(4) . . . . ?
C32 N2 C25 C24 3.7(6) . . . . ?
C32 C33 C34 C35 -176.8(4) . . . . ?
C32 C33 C38 C37 175.5(4) . . . . ?
C32 C45 C44 C39 -106.3(5) . . . . ?
C32 C45 C44 C43 76.3(6) . . . . ?
C32 C45 C21 C24 2.3(6) . . . . ?
C32 C45 C21 C20 -178.3(4) . . . . ?
C12 N1 C13 C14 -60.9(6) . . . . ?
C12 N1 C13 C17 114.7(6) . . . . ?
C12 N1 C6 C4 -1.3(6) . . . . ?
C12 N1 C6 C5 178.4(5) . . . . ?
C12 C11 C10 C9 0.7(8) . . . . ?
C12 C7 C8 C9 0.2(8) . . . . ?
C59 C58 C62 C63 -0.4(7) . . . . ?
C59 C60 C61 C63 2.8(7) . . . . ?
C59 C60 C61 C64 -177.8(4) . . . . ?
C16 C18 C17 C13 -1.4(7) . . . . ?
C16 C19 C22 C23 177.5(4) . . . . ?
C65 C66 C01M C77 177.8(4) . . . . ?
C65 C66 C01M C84 -2.7(6) . . . . ?
C65 C64 C61 C63 -155.9(4) . . . . ?
C65 C64 C61 C60 24.7(6) . . . . ?
C65 C64 C67 C68 3.7(7) . . . . ?
C11 C12 C7 C4 -178.9(5) . . . . ?
C11 C12 C7 C8 0.4(8) . . . . ?
C46 N4 C58 C59 52.4(7) . . . . ?
C46 N4 C58 C62 -131.7(5) . . . . ?
C46 N4 C57 C52 -2.7(6) . . . . ?
C46 N4 C57 C56 -179.8(5) . . . . ?
C46 C51 C52 C57 -0.5(6) . . . . ?
C46 C51 C52 C53 178.3(6) . . . . ?
C46 C51 C50 C49 -0.2(8) . . . . ?
C46 C47 C48 C49 0.3(8) . . . . ?
C78 C77 C01M C66 175.7(4) . . . . ?
C78 C77 C01M C84 -3.8(6) . . . . ?
C78 C79 C80 C81 -1.2(6) . . . . ?
C4 C3 C2 C1 -0.6(8) . . . . ?
C4 C7 C8 C9 179.3(6) . . . . ?
C58 N4 C46 C51 -176.5(5) . . . . ?
C58 N4 C46 C47 5.6(9) . . . . ?
C58 N4 C57 C52 176.2(5) . . . . ?
C58 N4 C57 C56 -0.9(9) . . . . ?
C58 C59 C60 C61 -2.0(7) . . . . ?
C27 C26 C31 C30 -2.9(8) . . . . ?
C3 C4 C7 C12 -178.4(6) . . . . ?
C3 C4 C7 C8 2.5(11) . . . . ?
C3 C4 C6 N1 179.4(5) . . . . ?
C3 C4 C6 C5 -0.3(8) . . . . ?
C3 C2 C1 C5 0.6(8) . . . . ?
C77 N3 C71 C72 91.4(5) . . . . ?
C77 N3 C71 C76 -85.4(5) . . . . ?
C77 N3 C70 O2 174.6(4) . . . . ?
C77 N3 C70 C69 -5.1(6) . . . . ?
C77 C78 C79 C80 174.8(4) . . . . ?
C77 C78 C83 C82 -174.6(4) . . . . ?
C84 C89 C88 C87 0.1(8) . . . . ?
C34 C33 C32 N2 -95.6(5) . . . . ?
C34 C33 C32 C45 84.1(5) . . . . ?
C34 C33 C38 C37 -2.0(6) . . . . ?
C34 C35 C36 C37 2.7(6) . . . . ?
C79 C78 C77 N3 -80.1(5) . . . . ?
C79 C78 C77 C01M 104.6(5) . . . . ?
C79 C78 C83 C82 0.2(6) . . . . ?
C79 C80 C81 C82 1.9(6) . . . . ?
C26 N2 C32 C33 -2.2(5) . . . . ?
C26 N2 C32 C45 178.1(4) . . . . ?
C26 N2 C25 O1 0.0(6) . . . . ?
C26 N2 C25 C24 -177.8(4) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C68 C69 C66 C65 1.8(6) . . . . ?
C68 C69 C66 C01M -175.8(4) . . . . ?
C68 C69 C70 O2 0.8(7) . . . . ?
C68 C69 C70 N3 -179.5(4) . . . . ?
C44 C45 C32 N2 179.2(4) . . . . ?
C44 C45 C32 C33 -0.5(6) . . . . ?
C44 C45 C21 C24 -176.7(4) . . . . ?
C44 C45 C21 C20 2.7(6) . . . . ?
C44 C43 C42 C41 0.4(8) . . . . ?
C60 C59 C58 N4 176.6(4) . . . . ?
C60 C59 C58 C62 0.8(7) . . . . ?
C57 N4 C46 C51 2.4(6) . . . . ?
C57 N4 C46 C47 -175.5(5) . . . . ?
C57 N4 C58 C59 -126.3(5) . . . . ?
C57 N4 C58 C62 49.5(7) . . . . ?
C57 C52 C53 C54 -0.8(8) . . . . ?
C57 C56 C55 C54 -1.8(8) . . . . ?
C71 N3 C77 C78 10.6(6) . . . . ?
C71 N3 C77 C01M -173.9(4) . . . . ?
C71 N3 C70 O2 -6.7(7) . . . . ?
C71 N3 C70 C69 173.6(4) . . . . ?
C71 C72 C73 C74 -1.0(8) . . . . ?
C7 C12 C11 C10 -0.9(8) . . . . ?
C7 C4 C3 C2 178.4(6) . . . . ?
C7 C4 C6 N1 0.9(6) . . . . ?
C7 C4 C6 C5 -178.8(5) . . . . ?
C21 C24 C25 O1 -178.9(4) . . . . ?
C21 C24 C25 N2 -1.1(6) . . . . ?
C21 C24 C23 C22 1.7(7) . . . . ?
C21 C45 C32 N2 0.2(6) . . . . ?
C21 C45 C32 C33 -179.6(4) . . . . ?
C21 C45 C44 C39 72.7(6) . . . . ?
C21 C45 C44 C43 -104.8(5) . . . . ?
C21 C20 C19 C16 -178.3(4) . . . . ?
C21 C20 C19 C22 1.5(6) . . . . ?
C72 C71 C76 C75 -1.3(8) . . . . ?
C72 C73 C74 C75 -0.8(8) . . . . ?
C20 C19 C22 C23 -2.3(7) . . . . ?
C25 N2 C32 C33 176.3(4) . . . . ?
C25 N2 C32 C45 -3.4(6) . . . . ?
C25 N2 C26 C27 -96.7(5) . . . . ?
C25 N2 C26 C31 86.7(5) . . . . ?
C25 C24 C21 C45 -1.8(6) . . . . ?
C25 C24 C21 C20 178.8(4) . . . . ?
C25 C24 C23 C22 -179.5(4) . . . . ?
C52 C51 C46 N4 -1.1(6) . . . . ?
C52 C51 C46 C47 177.0(5) . . . . ?
C52 C51 C50 C49 -177.5(6) . . . . ?
C52 C57 C56 C55 1.0(8) . . . . ?
C52 C53 C54 C55 -0.1(8) . . . . ?
C19 C16 C15 C14 -177.5(4) . . . . ?
C14 C13 C17 C18 3.4(7) . . . . ?
C38 C33 C32 N2 86.8(5) . . . . ?
C38 C33 C32 C45 -93.4(5) . . . . ?
C38 C33 C34 C35 0.8(6) . . . . ?
C38 C37 C36 C35 -3.8(7) . . . . ?
C53 C54 C55 C56 1.4(9) . . . . ?
C13 N1 C12 C11 -6.7(9) . . . . ?
C13 N1 C12 C7 175.1(5) . . . . ?
C13 N1 C6 C4 -174.9(5) . . . . ?
C13 N1 C6 C5 4.8(9) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C80 C81 C82 C83 -1.5(6) . . . . ?
C70 N3 C77 C78 -170.7(4) . . . . ?
C70 N3 C77 C01M 4.9(6) . . . . ?
C70 N3 C71 C72 -87.5(6) . . . . ?
C70 N3 C71 C76 95.8(5) . . . . ?
C70 C69 C66 C65 -178.1(4) . . . . ?
C70 C69 C66 C01M 4.4(7) . . . . ?
C70 C69 C68 C67 -179.1(4) . . . . ?
C86 C87 C88 C89 0.3(8) . . . . ?
C6 N1 C12 C11 179.4(5) . . . . ?
C6 N1 C12 C7 1.2(6) . . . . ?
C6 N1 C13 C14 111.8(6) . . . . ?
C6 N1 C13 C17 -72.6(7) . . . . ?
C6 C4 C3 C2 0.4(8) . . . . ?
C6 C4 C7 C12 -0.2(6) . . . . ?
C6 C4 C7 C8 -179.3(6) . . . . ?
C6 C5 C1 C2 -0.4(8) . . . . ?
C81 C82 C83 C78 0.4(6) . . . . ?
C40 C41 C42 C43 -2.1(8) . . . . ?
C23 C24 C21 C45 177.0(4) . . . . ?
C23 C24 C21 C20 -2.4(6) . . . . ?
C23 C24 C25 O1 2.3(6) . . . . ?
C23 C24 C25 N2 -179.9(4) . . . . ?
C01M C66 C65 C64 175.6(4) . . . . ?
C01M C84 C85 C86 178.7(4) . . . . ?
C01M C84 C89 C88 -178.9(4) . . . . ?
C48 C47 C46 N4 178.6(5) . . . . ?
C48 C47 C46 C51 0.9(8) . . . . ?
C87 C86 C85 C84 0.3(7) . . . . ?
C15 C16 C19 C20 -30.4(6) . . . . ?
C15 C16 C19 C22 149.8(4) . . . . ?
C15 C14 C13 N1 172.9(4) . . . . ?
C15 C14 C13 C17 -2.8(7) . . . . ?
C83 C78 C77 N3 94.5(5) . . . . ?
C83 C78 C77 C01M -80.8(5) . . . . ?
C83 C78 C79 C80 0.1(6) . . . . ?
C73 C74 C75 C76 1.6(8) . . . . ?
C29 C30 C31 C26 2.5(8) . . . . ?
C74 C75 C76 C71 -0.5(8) . . . . ?
C28 C27 C26 N2 -175.2(4) . . . . ?
C28 C27 C26 C31 1.4(7) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C85 C84 C01M C66 92.2(6) . . . . ?
C85 C84 C01M C77 -88.3(5) . . . . ?
C85 C84 C89 C88 -0.3(7) . . . . ?
C85 C86 C87 C88 -0.5(8) . . . . ?
C30 C29 C28 C27 -0.9(8) . . . . ?
C41 C40 C39 C44 -0.3(8) . . . . ?
C89 C84 C01M C66 -89.2(5) . . . . ?
C89 C84 C01M C77 90.3(6) . . . . ?
C89 C84 C85 C86 0.1(7) . . . . ?
C39 C44 C43 C42 1.3(7) . . . . ?
C39 C40 C41 C42 2.0(8) . . . . ?
C61 C63 C62 C58 1.3(7) . . . . ?
C61 C64 C67 C68 -176.8(4) . . . . ?
C62 C63 C61 C60 -2.4(7) . . . . ?
C62 C63 C61 C64 178.2(4) . . . . ?
C56 C57 C52 C51 179.4(5) . . . . ?
C56 C57 C52 C53 0.3(8) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C43 C44 C39 C40 -1.4(7) . . . . ?
C50 C51 C46 N4 -179.1(4) . . . . ?
C50 C51 C46 C47 -1.0(8) . . . . ?
C50 C51 C52 C57 177.0(6) . . . . ?
C50 C51 C52 C53 -4.1(11) . . . . ?
C67 C64 C61 C63 24.5(6) . . . . ?
C67 C64 C61 C60 -154.8(5) . . . . ?
C10 C9 C8 C7 -0.4(8) . . . . ?
C76 C71 C72 C73 2.0(8) . . . . ?
C1 C5 C6 N1 -179.4(5) . . . . ?
C1 C5 C6 C4 0.3(8) . . . . ?
C17 C18 C16 C19 178.1(4) . . . . ?
C17 C18 C16 C15 -1.1(7) . . . . ?

_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 2.726
_oxdiff_exptl_absorpt_empirical_full_min 0.586
####################################################################### 
# 
# 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_papp
_database_code_depnum_ccdc_archive 'CCDC 2526444'
loop_
_audit_author_name
_audit_author_address
'Luyao Liu'
;South China University of Technology
China
;
_audit_update_record             
;
2026-01-28 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2025-07-03
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H30 N2 O'
_chemical_formula_sum            'C45 H30 N2 O'
_chemical_formula_weight         614.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.91870(10)
_cell_length_b                   19.0723(2)
_cell_length_c                   29.5542(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.6540(10)
_cell_angle_gamma                90
_cell_volume                     6715.37(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15376
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.6510
_cell_measurement_theta_min      2.9960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.15
_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  0.0194
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20614
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.979
_diffrn_reflns_theta_min         2.992
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  78.00   0.50    0.10    --  107.57 -77.00 120.00   86
  2  ω     43.00  78.00   0.50    0.10    --  107.57 -77.00  30.00   70
  3  ω     34.00  78.00   0.50    0.10    --  107.57 -77.00 -30.00   88
  4  ω     37.00  77.00   0.50    0.10    --  107.57 -77.00 -90.00   80
  5  ω     42.00  76.00   0.50    0.10    --  107.57 -77.00-180.00   68
  6  ω     95.00 138.00   0.50    0.10    --  107.57  15.00 -90.00   86
  7  ω     94.00 175.00   0.50    0.10    --  107.57  60.00  90.00  162
  8  ω    -25.00  11.00   0.50    0.10    --   43.18 -38.00 150.00   72
  9  ω    -22.00   5.00   0.50    0.10    --   43.18 -60.00 -49.00   54
 10  ω    -32.00  -6.00   0.50    0.10    --   43.18 -38.00-180.00   52
 11  ω      0.00  65.00   0.50    0.10    --   43.18 -99.00-150.00  130
 12  ω    -15.00  31.00   0.50    0.10    --  -43.18  38.00 -30.00   92
 13  ω    -10.00  34.00   0.50    0.10    --  -43.18  38.00   0.00   88
 14  ω    -45.00  27.00   0.50    0.10    --  -43.18  60.00  90.00  144
 15  ω    -55.00 -29.00   0.50    0.10    -- -103.00  77.00  60.00   52
 16  ω    -69.00 -34.00   0.50    0.10    -- -103.00  77.00  30.00   70
 17  ω    -66.00 -39.00   0.50    0.10    -- -103.00  77.00 -30.00   54
 18  ω    -66.00 -31.00   0.50    0.10    -- -103.00  77.00-180.00   70
 19  ω   -133.00 -96.00   0.50    0.10    -- -103.00 -15.00 -30.00   74
 20  ω   -163.00-118.00   0.50    0.10    -- -103.00 -30.00  30.00   90
 21  ω   -167.00-140.00   0.50    0.10    -- -103.00 -60.00 -49.00   54
 22  ω   -114.00 -88.00   0.50    0.10    -- -103.00 -15.00  30.00   52
 23  ω   -146.00 -89.00   0.50    0.10    -- -103.00 -30.00-180.00  114
 24  ω   -132.00 -88.00   0.50    0.10    -- -103.00 -15.00-180.00   88
 25  ω    -55.00 -30.00   0.50    0.10    -- -103.00 126.00  60.00   50
 26  ω   -101.00 -72.00   0.50    0.10    -- -103.00 126.00  60.00   58
 27  ω   -133.00 -93.00   0.50    0.10    -- -103.00 -15.00 120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0775653000
_diffrn_orient_matrix_UB_12      -0.0532847000
_diffrn_orient_matrix_UB_13      0.0227316000
_diffrn_orient_matrix_UB_21      0.0959719000
_diffrn_orient_matrix_UB_22      -0.0197744000
_diffrn_orient_matrix_UB_23      0.0336709000
_diffrn_orient_matrix_UB_31      -0.0388132000
_diffrn_orient_matrix_UB_32      0.0573621000
_diffrn_orient_matrix_UB_33      0.0326911000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6164
_reflns_number_total             6574
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+3.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
;
_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 0.52434(6) 0.41617(5) 0.54387(3) 0.03533(19) Uani 1 1 d . . . . .
N1 N 1.24021(7) 0.37290(5) 0.68021(3) 0.0270(2) Uani 1 1 d . . . . .
N2 N 0.57823(7) 0.37239(5) 0.47599(3) 0.0272(2) Uani 1 1 d . . . . .
C1 C 1.24845(9) 0.30210(6) 0.69215(4) 0.0273(2) Uani 1 1 d . . . . .
C2 C 1.21091(10) 0.24337(6) 0.66834(4) 0.0331(2) Uani 1 1 d . . . . .
H2 H 1.170591 0.247555 0.640274 0.040 Uiso 1 1 calc R U . . .
C3 C 1.23486(11) 0.17840(7) 0.68733(5) 0.0408(3) Uani 1 1 d . . . . .
H3 H 1.211104 0.137176 0.671766 0.049 Uiso 1 1 calc R U . . .
C4 C 1.29316(12) 0.17220(7) 0.72885(5) 0.0440(3) Uani 1 1 d . . . . .
H4 H 1.309299 0.126897 0.740715 0.053 Uiso 1 1 calc R U . . .
C5 C 1.32764(10) 0.23063(7) 0.75287(4) 0.0375(3) Uani 1 1 d . . . . .
H5 H 1.366162 0.226025 0.781303 0.045 Uiso 1 1 calc R U . . .
C6 C 1.30477(9) 0.29677(6) 0.73455(4) 0.0295(2) Uani 1 1 d . . . . .
C7 C 1.32952(9) 0.36714(6) 0.74940(4) 0.0295(2) Uani 1 1 d . . . . .
C8 C 1.37967(10) 0.39489(7) 0.78883(4) 0.0361(3) Uani 1 1 d . . . . .
H8 H 1.405721 0.364869 0.812534 0.043 Uiso 1 1 calc R U . . .
C9 C 1.39059(11) 0.46655(7) 0.79265(4) 0.0411(3) Uani 1 1 d . . . . .
H9 H 1.424237 0.486111 0.819311 0.049 Uiso 1 1 calc R U . . .
C10 C 1.35268(11) 0.51085(7) 0.75772(4) 0.0402(3) Uani 1 1 d . . . . .
H10 H 1.361986 0.560061 0.761078 0.048 Uiso 1 1 calc R U . . .
C11 C 1.30186(10) 0.48498(6) 0.71831(4) 0.0332(2) Uani 1 1 d . . . . .
H11 H 1.275882 0.515372 0.694790 0.040 Uiso 1 1 calc R U . . .
C12 C 1.29067(9) 0.41249(6) 0.71478(4) 0.0273(2) Uani 1 1 d . . . . .
C13 C 1.20895(9) 0.39785(5) 0.63585(4) 0.0257(2) Uani 1 1 d . . . . .
C14 C 1.09735(9) 0.39403(6) 0.62093(4) 0.0272(2) Uani 1 1 d . . . . .
H14 H 1.042178 0.376605 0.640592 0.033 Uiso 1 1 calc R U . . .
C15 C 1.06592(9) 0.41565(5) 0.57722(4) 0.0262(2) Uani 1 1 d . . . . .
C16 C 1.29046(9) 0.42330(6) 0.60764(4) 0.0288(2) Uani 1 1 d . . . . .
H16 H 1.366601 0.425836 0.617934 0.035 Uiso 1 1 calc R U . . .
C17 C 1.25973(9) 0.44509(6) 0.56411(4) 0.0307(2) Uani 1 1 d . . . . .
H17 H 1.315072 0.462728 0.544606 0.037 Uiso 1 1 calc R U . . .
C18 C 1.14832(9) 0.44114(6) 0.54904(4) 0.0284(2) Uani 1 1 d . . . . .
H18 H 1.128155 0.455991 0.519222 0.034 Uiso 1 1 calc R U . . .
C19 C 0.94619(9) 0.41127(5) 0.56163(4) 0.0268(2) Uani 1 1 d . . . . .
C20 C 0.86008(9) 0.42905(6) 0.59112(4) 0.0310(2) Uani 1 1 d . . . . .
H20 H 0.878629 0.444026 0.621063 0.037 Uiso 1 1 calc R U . . .
C21 C 0.74906(9) 0.42493(6) 0.57697(4) 0.0309(2) Uani 1 1 d . . . . .
H21 H 0.691768 0.437264 0.597195 0.037 Uiso 1 1 calc R U . . .
C22 C 0.72003(9) 0.40268(5) 0.53294(4) 0.0274(2) Uani 1 1 d . . . . .
C23 C 0.91774(9) 0.38854(5) 0.51821(4) 0.0263(2) Uani 1 1 d . . . . .
H23 H 0.975576 0.376582 0.498151 0.032 Uiso 1 1 calc R U . . .
C24 C 0.80468(9) 0.38284(5) 0.50327(4) 0.0258(2) Uani 1 1 d . . . . .
C25 C 0.77290(9) 0.35693(5) 0.45877(4) 0.0265(2) Uani 1 1 d . . . . .
C26 C 0.66232(9) 0.35229(5) 0.44641(4) 0.0263(2) Uani 1 1 d . . . . .
C27 C 0.62663(9) 0.32804(6) 0.40021(4) 0.0276(2) Uani 1 1 d . . . . .
C28 C 0.64662(10) 0.25930(6) 0.38709(4) 0.0310(2) Uani 1 1 d . . . . .
H28 H 0.674710 0.226288 0.408660 0.037 Uiso 1 1 calc R U . . .
C29 C 0.62572(11) 0.23872(7) 0.34266(4) 0.0378(3) Uani 1 1 d . . . . .
H29 H 0.640683 0.191858 0.333757 0.045 Uiso 1 1 calc R U . . .
C30 C 0.58317(11) 0.28619(8) 0.31129(4) 0.0425(3) Uani 1 1 d . . . . .
H30 H 0.569484 0.272141 0.280788 0.051 Uiso 1 1 calc R U . . .
C31 C 0.56054(11) 0.35428(7) 0.32443(4) 0.0423(3) Uani 1 1 d . . . . .
H31 H 0.529917 0.386657 0.302996 0.051 Uiso 1 1 calc R U . . .
C32 C 0.58226(10) 0.37551(7) 0.36862(4) 0.0352(3) Uani 1 1 d . . . . .
H32 H 0.566944 0.422377 0.377397 0.042 Uiso 1 1 calc R U . . .
C33 C 0.46164(9) 0.35718(6) 0.46407(4) 0.0282(2) Uani 1 1 d . . . . .
C34 C 0.42602(10) 0.28805(6) 0.46509(4) 0.0329(2) Uani 1 1 d . . . . .
H34 H 0.477077 0.251742 0.473476 0.040 Uiso 1 1 calc R U . . .
C35 C 0.31486(11) 0.27235(7) 0.45374(4) 0.0375(3) Uani 1 1 d . . . . .
H35 H 0.289674 0.225093 0.454030 0.045 Uiso 1 1 calc R U . . .
C36 C 0.24102(10) 0.32571(7) 0.44203(4) 0.0394(3) Uani 1 1 d . . . . .
H36 H 0.164772 0.315106 0.434690 0.047 Uiso 1 1 calc R U . . .
C37 C 0.27779(10) 0.39449(7) 0.44097(4) 0.0377(3) Uani 1 1 d . . . . .
H37 H 0.226750 0.430818 0.432611 0.045 Uiso 1 1 calc R U . . .
C38 C 0.38897(10) 0.41083(6) 0.45207(4) 0.0324(2) Uani 1 1 d . . . . .
H38 H 0.414392 0.458016 0.451399 0.039 Uiso 1 1 calc R U . . .
C39 C 0.85969(9) 0.33377(6) 0.42664(4) 0.0282(2) Uani 1 1 d . . . . .
C40 C 0.90427(10) 0.26642(6) 0.43050(4) 0.0354(3) Uani 1 1 d . . . . .
H40 H 0.884783 0.237767 0.455362 0.043 Uiso 1 1 calc R U . . .
C41 C 0.97674(11) 0.24055(7) 0.39855(5) 0.0416(3) Uani 1 1 d . . . . .
H41 H 1.005344 0.194198 0.401275 0.050 Uiso 1 1 calc R U . . .
C42 C 1.00690(10) 0.28218(8) 0.36302(5) 0.0433(3) Uani 1 1 d . . . . .
H42 H 1.054964 0.264312 0.340666 0.052 Uiso 1 1 calc R U . . .
C43 C 0.96718(12) 0.35021(8) 0.35982(5) 0.0470(3) Uani 1 1 d . . . . .
H43 H 0.990458 0.379460 0.335817 0.056 Uiso 1 1 calc R U . . .
C44 C 0.89373(11) 0.37614(7) 0.39129(4) 0.0381(3) Uani 1 1 d . . . . .
H44 H 0.866668 0.422860 0.388697 0.046 Uiso 1 1 calc R U . . .
C82 C 0.60070(9) 0.39895(6) 0.51922(4) 0.0282(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C82 1.2267(14) . ?
N1 C1 1.3985(14) . ?
N1 C12 1.3928(14) . ?
N1 C13 1.4336(13) . ?
N2 C26 1.4024(14) . ?
N2 C33 1.4530(13) . ?
N2 C82 1.3932(14) . ?
C1 C2 1.3899(16) . ?
C1 C6 1.4080(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3865(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3976(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3776(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3964(16) . ?
C6 C7 1.4400(16) . ?
C7 C8 1.3981(16) . ?
C7 C12 1.4079(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3773(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3988(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3880(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3927(16) . ?
C13 C14 1.3910(14) . ?
C13 C16 1.3862(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3970(15) . ?
C15 C18 1.3933(16) . ?
C15 C19 1.4892(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.3908(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3904(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.4068(16) . ?
C19 C23 1.3871(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.3784(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.4025(16) . ?
C22 C24 1.4075(16) . ?
C22 C82 1.4693(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.4101(14) . ?
C24 C25 1.4451(15) . ?
C25 C26 1.3603(15) . ?
C25 C39 1.4913(16) . ?
C26 C27 1.4918(15) . ?
C27 C28 1.3895(16) . ?
C27 C32 1.3938(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.3863(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.3819(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.3845(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.3857(16) . ?
C33 C38 1.3803(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.3899(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.3829(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.3838(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.3912(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.3936(16) . ?
C39 C44 1.3905(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.3885(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.3867(19) . ?
C44 H44 0.9500 . ?

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 N1 C13 124.45(9) . . ?
C12 N1 C1 108.21(9) . . ?
C12 N1 C13 125.89(9) . . ?
C26 N2 C33 119.33(9) . . ?
C82 N2 C26 123.31(9) . . ?
C82 N2 C33 116.89(9) . . ?
N1 C1 C6 108.82(10) . . ?
C2 C1 N1 129.14(10) . . ?
C2 C1 C6 122.04(10) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.12(11) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.49(12) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.14(12) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.62(11) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C7 106.99(10) . . ?
C5 C6 C1 119.54(11) . . ?
C5 C6 C7 133.46(11) . . ?
C8 C7 C6 133.29(11) . . ?
C8 C7 C12 119.80(11) . . ?
C12 C7 C6 106.91(10) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.76(11) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.73(11) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.91(12) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 121.5 . . ?
C10 C11 C12 117.02(11) . . ?
C12 C11 H11 121.5 . . ?
N1 C12 C7 109.04(10) . . ?
C11 C12 N1 129.16(10) . . ?
C11 C12 C7 121.77(10) . . ?
C14 C13 N1 119.56(9) . . ?
C16 C13 N1 119.87(9) . . ?
C16 C13 C14 120.53(10) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.40(10) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C19 119.90(10) . . ?
C18 C15 C14 118.74(10) . . ?
C18 C15 C19 121.35(9) . . ?
C13 C16 H16 120.3 . . ?
C13 C16 C17 119.38(10) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.24(10) . . ?
C18 C17 H17 119.9 . . ?
C15 C18 H18 119.6 . . ?
C17 C18 C15 120.70(10) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C15 120.30(10) . . ?
C23 C19 C15 120.67(10) . . ?
C23 C19 C20 119.02(10) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.63(10) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.51(11) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C24 119.82(10) . . ?
C21 C22 C82 118.78(10) . . ?
C24 C22 C82 121.37(10) . . ?
C19 C23 H23 119.3 . . ?
C19 C23 C24 121.32(10) . . ?
C24 C23 H23 119.3 . . ?
C22 C24 C25 119.02(9) . . ?
C23 C24 C22 118.67(10) . . ?
C23 C24 C25 122.31(10) . . ?
C24 C25 C39 120.83(9) . . ?
C26 C25 C24 119.54(10) . . ?
C26 C25 C39 119.62(10) . . ?
N2 C26 C27 117.73(9) . . ?
C25 C26 N2 121.27(10) . . ?
C25 C26 C27 120.96(10) . . ?
C28 C27 C26 120.08(9) . . ?
C28 C27 C32 119.38(11) . . ?
C32 C27 C26 120.29(10) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.26(11) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.16(12) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.81(12) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.42(11) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 119.93(12) . . ?
C31 C32 H32 120.0 . . ?
C34 C33 N2 118.44(10) . . ?
C38 C33 N2 120.19(10) . . ?
C38 C33 C34 121.37(10) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.36(11) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.81(12) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.24(11) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.47(11) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 118.74(11) . . ?
C33 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C25 119.39(10) . . ?
C44 C39 C25 121.95(10) . . ?
C44 C39 C40 118.58(11) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.01(12) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.76(12) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.88(12) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.66(13) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 120.02(12) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
O1 C82 N2 121.04(10) . . ?
O1 C82 C22 123.51(10) . . ?
N2 C82 C22 115.44(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 177.13(11) . . . . ?
N1 C1 C6 C5 -177.23(10) . . . . ?
N1 C1 C6 C7 1.29(12) . . . . ?
N1 C13 C14 C15 -177.61(9) . . . . ?
N1 C13 C16 C17 177.77(10) . . . . ?
N2 C26 C27 C28 -115.52(11) . . . . ?
N2 C26 C27 C32 70.22(14) . . . . ?
N2 C33 C34 C35 -179.91(10) . . . . ?
N2 C33 C38 C37 -179.80(10) . . . . ?
C1 N1 C12 C7 -1.11(12) . . . . ?
C1 N1 C12 C11 -179.21(11) . . . . ?
C1 N1 C13 C14 74.62(14) . . . . ?
C1 N1 C13 C16 -103.16(12) . . . . ?
C1 C2 C3 C4 0.67(19) . . . . ?
C1 C6 C7 C8 177.31(12) . . . . ?
C1 C6 C7 C12 -1.93(12) . . . . ?
C2 C1 C6 C5 2.32(17) . . . . ?
C2 C1 C6 C7 -179.16(10) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C4 C5 C6 C1 -0.58(18) . . . . ?
C4 C5 C6 C7 -178.62(13) . . . . ?
C5 C6 C7 C8 -4.5(2) . . . . ?
C5 C6 C7 C12 176.29(13) . . . . ?
C6 C1 C2 C3 -2.32(17) . . . . ?
C6 C7 C8 C9 -179.64(12) . . . . ?
C6 C7 C12 N1 1.88(12) . . . . ?
C6 C7 C12 C11 -179.85(10) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C8 C7 C12 N1 -177.48(10) . . . . ?
C8 C7 C12 C11 0.79(17) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C9 C10 C11 C12 -0.40(19) . . . . ?
C10 C11 C12 N1 177.55(11) . . . . ?
C10 C11 C12 C7 -0.34(17) . . . . ?
C12 N1 C1 C2 -179.65(11) . . . . ?
C12 N1 C1 C6 -0.14(12) . . . . ?
C12 N1 C13 C14 -120.75(12) . . . . ?
C12 N1 C13 C16 61.46(14) . . . . ?
C12 C7 C8 C9 -0.48(18) . . . . ?
C13 N1 C1 C2 -12.72(18) . . . . ?
C13 N1 C1 C6 166.79(9) . . . . ?
C13 N1 C12 C7 -167.80(10) . . . . ?
C13 N1 C12 C11 14.10(18) . . . . ?
C13 C14 C15 C18 -0.13(16) . . . . ?
C13 C14 C15 C19 179.97(10) . . . . ?
C13 C16 C17 C18 -0.20(17) . . . . ?
C14 C13 C16 C17 0.01(16) . . . . ?
C14 C15 C18 C17 -0.06(16) . . . . ?
C14 C15 C19 C20 40.12(15) . . . . ?
C14 C15 C19 C23 -138.77(11) . . . . ?
C15 C19 C20 C21 -179.81(10) . . . . ?
C15 C19 C23 C24 178.77(9) . . . . ?
C16 C13 C14 C15 0.16(16) . . . . ?
C16 C17 C18 C15 0.22(17) . . . . ?
C18 C15 C19 C20 -139.77(11) . . . . ?
C18 C15 C19 C23 41.34(15) . . . . ?
C19 C15 C18 C17 179.83(10) . . . . ?
C19 C20 C21 C22 0.24(17) . . . . ?
C19 C23 C24 C22 1.81(15) . . . . ?
C19 C23 C24 C25 -177.74(10) . . . . ?
C20 C19 C23 C24 -0.14(16) . . . . ?
C20 C21 C22 C24 1.46(17) . . . . ?
C20 C21 C22 C82 179.93(10) . . . . ?
C21 C22 C24 C23 -2.45(16) . . . . ?
C21 C22 C24 C25 177.11(10) . . . . ?
C21 C22 C82 O1 2.09(17) . . . . ?
C21 C22 C82 N2 -176.27(10) . . . . ?
C22 C24 C25 C26 0.09(15) . . . . ?
C22 C24 C25 C39 -178.57(10) . . . . ?
C23 C19 C20 C21 -0.90(16) . . . . ?
C23 C24 C25 C26 179.64(10) . . . . ?
C23 C24 C25 C39 0.97(15) . . . . ?
C24 C22 C82 O1 -179.47(11) . . . . ?
C24 C22 C82 N2 2.17(15) . . . . ?
C24 C25 C26 N2 0.19(15) . . . . ?
C24 C25 C26 C27 177.94(9) . . . . ?
C24 C25 C39 C40 82.32(13) . . . . ?
C24 C25 C39 C44 -101.02(13) . . . . ?
C25 C26 C27 C28 66.65(14) . . . . ?
C25 C26 C27 C32 -107.62(13) . . . . ?
C25 C39 C40 C41 173.53(10) . . . . ?
C25 C39 C44 C43 -174.24(11) . . . . ?
C26 N2 C33 C34 70.59(14) . . . . ?
C26 N2 C33 C38 -109.42(12) . . . . ?
C26 N2 C82 O1 179.66(10) . . . . ?
C26 N2 C82 C22 -1.93(15) . . . . ?
C26 C25 C39 C40 -96.34(13) . . . . ?
C26 C25 C39 C44 80.32(14) . . . . ?
C26 C27 C28 C29 -172.42(11) . . . . ?
C26 C27 C32 C31 173.09(11) . . . . ?
C27 C28 C29 C30 -1.03(18) . . . . ?
C28 C27 C32 C31 -1.21(17) . . . . ?
C28 C29 C30 C31 -0.54(19) . . . . ?
C29 C30 C31 C32 1.2(2) . . . . ?
C30 C31 C32 C27 -0.35(19) . . . . ?
C32 C27 C28 C29 1.90(17) . . . . ?
C33 N2 C26 C25 -171.14(10) . . . . ?
C33 N2 C26 C27 11.04(14) . . . . ?
C33 N2 C82 O1 -8.19(15) . . . . ?
C33 N2 C82 C22 170.21(9) . . . . ?
C33 C34 C35 C36 -0.64(18) . . . . ?
C34 C33 C38 C37 0.18(18) . . . . ?
C34 C35 C36 C37 0.90(19) . . . . ?
C35 C36 C37 C38 -0.61(19) . . . . ?
C36 C37 C38 C33 0.07(18) . . . . ?
C38 C33 C34 C35 0.10(18) . . . . ?
C39 C25 C26 N2 178.87(9) . . . . ?
C39 C25 C26 C27 -3.37(15) . . . . ?
C39 C40 C41 C42 1.25(18) . . . . ?
C40 C39 C44 C43 2.45(18) . . . . ?
C40 C41 C42 C43 1.58(19) . . . . ?
C41 C42 C43 C44 -2.4(2) . . . . ?
C42 C43 C44 C39 0.3(2) . . . . ?
C44 C39 C40 C41 -3.24(17) . . . . ?
C82 N2 C26 C25 0.82(16) . . . . ?
C82 N2 C26 C27 -177.00(9) . . . . ?
C82 N2 C33 C34 -101.88(12) . . . . ?
C82 N2 C33 C38 78.11(13) . . . . ?
C82 C22 C24 C23 179.13(9) . . . . ?
C82 C22 C24 C25 -1.31(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.469 0.750 131.0 39.7 ?
2 0.000 0.531 0.250 131.0 39.7 ?
3 0.500 -0.031 0.750 131.0 39.7 ?
4 0.500 0.031 0.250 131.0 39.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.639
_oxdiff_exptl_absorpt_empirical_full_min 0.683
