# Supplementary Information (SI) for CrystEngComm.
# 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. 
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data_cu_20251105_y30230326_y_a
_database_code_depnum_ccdc_archive 'CCDC 2538010'
loop_
_audit_author_name
_audit_author_address
'Fei Tong'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2026-03-16 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2025-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 N2 O2'
_chemical_formula_sum            'C23 H18 N2 O2'
_chemical_formula_weight         354.39
_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                   10.4924(4)
_cell_length_b                   13.0953(5)
_cell_length_c                   14.8416(5)
_cell_angle_alpha                67.211(2)
_cell_angle_beta                 86.293(2)
_cell_angle_gamma                76.380(2)
_cell_volume                     1826.39(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.642
_cell_measurement_theta_min      3.232
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9201.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37584
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.708
_diffrn_reflns_theta_min         3.231
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'photon counting detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON III detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms Diamond II'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6445
_reflns_number_total             7450
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.039
_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)+(0.0470P)²+0.4190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.38929(9) 0.27610(7) 0.45785(6) 0.0342(2) Uani 1 1 d . . . . .
O2 O 0.30853(11) 0.43166(8) 0.49140(7) 0.0435(2) Uani 1 1 d . . . . .
O3 O 0.35730(9) 1.02900(8) 0.42566(7) 0.0361(2) Uani 1 1 d . . . . .
O4 O 0.33050(10) 0.92983(8) 0.33724(7) 0.0399(2) Uani 1 1 d . . . . .
N1 N 0.70957(9) 0.88537(8) 0.08701(7) 0.02358(19) Uani 1 1 d . . . . .
N2 N 0.60747(11) 0.32174(9) 0.27754(9) 0.0374(3) Uani 1 1 d . . . . .
N3 N -0.06260(9) 0.47067(8) 0.75428(7) 0.0245(2) Uani 1 1 d . . . . .
N4 N 0.17529(14) 0.97718(10) 0.62489(9) 0.0436(3) Uani 1 1 d . . . . .
C1 C 0.67532(10) 1.00102(9) 0.08031(8) 0.0222(2) Uani 1 1 d . . . . .
C2 C 0.68970(11) 1.02938(10) 0.15969(8) 0.0255(2) Uani 1 1 d . . . . .
H2 H 0.718519 0.971171 0.221654 0.031 Uiso 1 1 calc R U . . .
C3 C 0.66180(11) 1.14315(10) 0.14820(9) 0.0288(2) Uani 1 1 d . . . . .
H3 H 0.670704 1.162449 0.202569 0.035 Uiso 1 1 calc R U . . .
C4 C 0.62096(11) 1.22854(10) 0.05742(10) 0.0303(3) Uani 1 1 d . . . . .
H4 H 0.603104 1.306189 0.049389 0.036 Uiso 1 1 calc R U . . .
C5 C 0.60640(11) 1.19988(10) -0.02138(9) 0.0302(3) Uani 1 1 d . . . . .
H5 H 0.578278 1.258104 -0.083471 0.036 Uiso 1 1 calc R U . . .
C6 C 0.63271(11) 1.08654(10) -0.01001(9) 0.0264(2) Uani 1 1 d . . . . .
H6 H 0.621565 1.067416 -0.064097 0.032 Uiso 1 1 calc R U . . .
C7 C 0.65893(10) 0.79960(9) 0.15551(8) 0.0217(2) Uani 1 1 d . . . . .
C8 C 0.70377(11) 0.68511(9) 0.16418(8) 0.0244(2) Uani 1 1 d . . . . .
H8 H 0.772106 0.666935 0.123904 0.029 Uiso 1 1 calc R U . . .
C9 C 0.65013(11) 0.59974(9) 0.22991(8) 0.0250(2) Uani 1 1 d . . . . .
H9 H 0.681313 0.523929 0.233640 0.030 Uiso 1 1 calc R U . . .
C10 C 0.54967(11) 0.62320(9) 0.29172(8) 0.0247(2) Uani 1 1 d . . . . .
C11 C 0.51004(11) 0.73613(10) 0.28508(8) 0.0254(2) Uani 1 1 d . . . . .
H11 H 0.445517 0.753402 0.328165 0.030 Uiso 1 1 calc R U . . .
C12 C 0.56082(11) 0.82267(9) 0.21877(8) 0.0233(2) Uani 1 1 d . . . . .
H12 H 0.529609 0.898246 0.215641 0.028 Uiso 1 1 calc R U . . .
C13 C 0.79982(11) 0.86497(9) 0.01525(8) 0.0231(2) Uani 1 1 d . . . . .
C14 C 0.76081(13) 0.83693(11) -0.05794(9) 0.0333(3) Uani 1 1 d . . . . .
H14 H 0.674508 0.826594 -0.059685 0.040 Uiso 1 1 calc R U . . .
C15 C 0.84928(14) 0.82408(12) -0.12885(10) 0.0374(3) Uani 1 1 d . . . . .
H15 H 0.823471 0.804236 -0.178942 0.045 Uiso 1 1 calc R U . . .
C16 C 0.97463(13) 0.84001(10) -0.12684(9) 0.0336(3) Uani 1 1 d . . . . .
H16 H 1.034121 0.832497 -0.176137 0.040 Uiso 1 1 calc R U . . .
C17 C 1.01334(12) 0.86694(10) -0.05290(9) 0.0313(3) Uani 1 1 d . . . . .
H17 H 1.099726 0.877099 -0.051138 0.038 Uiso 1 1 calc R U . . .
C18 C 0.92619(11) 0.87909(9) 0.01856(8) 0.0258(2) Uani 1 1 d . . . . .
H18 H 0.952886 0.897002 0.069565 0.031 Uiso 1 1 calc R U . . .
C19 C 0.48031(12) 0.54406(10) 0.35945(8) 0.0271(2) Uani 1 1 d . . . . .
H19 H 0.426063 0.573665 0.401553 0.033 Uiso 1 1 calc R U . . .
C20 C 0.47691(12) 0.43571(9) 0.37519(8) 0.0259(2) Uani 1 1 d . . . . .
C21 C 0.38276(12) 0.38356(10) 0.44763(8) 0.0283(2) Uani 1 1 d . . . . .
C22 C 0.29675(15) 0.22152(12) 0.52540(10) 0.0390(3) Uani 1 1 d . . . . .
H22A H 0.207057 0.263705 0.501961 0.058 Uiso 1 1 calc R U . . .
H22B H 0.311727 0.220757 0.590172 0.058 Uiso 1 1 calc R U . . .
H22C H 0.308941 0.143220 0.529689 0.058 Uiso 1 1 calc R U . . .
C23 C 0.55052(11) 0.37205(9) 0.32165(9) 0.0270(2) Uani 1 1 d . . . . .
C24 C -0.06231(11) 0.36585(9) 0.74566(8) 0.0223(2) Uani 1 1 d . . . . .
C25 C 0.04563(11) 0.30756(9) 0.71097(8) 0.0237(2) Uani 1 1 d . . . . .
H25 H 0.121343 0.337948 0.691726 0.028 Uiso 1 1 calc R U . . .
C26 C 0.04216(12) 0.20507(9) 0.70465(8) 0.0266(2) Uani 1 1 d . . . . .
H26 H 0.114740 0.167345 0.678831 0.032 Uiso 1 1 calc R U . . .
C27 C -0.06511(13) 0.15698(10) 0.73528(8) 0.0288(2) Uani 1 1 d . . . . .
H27 H -0.065908 0.086259 0.731686 0.035 Uiso 1 1 calc R U . . .
C28 C -0.17121(12) 0.21370(10) 0.77124(9) 0.0305(3) Uani 1 1 d . . . . .
H28 H -0.245045 0.181177 0.793064 0.037 Uiso 1 1 calc R U . . .
C29 C -0.17094(12) 0.31765(10) 0.77576(9) 0.0281(2) Uani 1 1 d . . . . .
H29 H -0.245140 0.356223 0.799494 0.034 Uiso 1 1 calc R U . . .
C30 C -0.00257(11) 0.55373(9) 0.68874(8) 0.0223(2) Uani 1 1 d . . . . .
C31 C 0.03471(12) 0.55564(9) 0.59592(8) 0.0258(2) Uani 1 1 d . . . . .
H31 H 0.016282 0.500501 0.574997 0.031 Uiso 1 1 calc R U . . .
C32 C 0.09780(12) 0.63663(9) 0.53464(8) 0.0259(2) Uani 1 1 d . . . . .
H32 H 0.124553 0.634605 0.472854 0.031 Uiso 1 1 calc R U . . .
C33 C 0.12380(11) 0.72217(9) 0.56079(8) 0.0245(2) Uani 1 1 d . . . . .
C34 C 0.08341(12) 0.72157(10) 0.65325(8) 0.0272(2) Uani 1 1 d . . . . .
H34 H 0.098641 0.778655 0.673007 0.033 Uiso 1 1 calc R U . . .
C35 C 0.02223(11) 0.63974(10) 0.71557(8) 0.0259(2) Uani 1 1 d . . . . .
H35 H -0.003742 0.641157 0.777668 0.031 Uiso 1 1 calc R U . . .
C36 C -0.14003(11) 0.49608(9) 0.82974(8) 0.0240(2) Uani 1 1 d . . . . .
C37 C -0.25284(12) 0.58278(10) 0.80429(9) 0.0292(2) Uani 1 1 d . . . . .
H37 H -0.277401 0.626175 0.737383 0.035 Uiso 1 1 calc R U . . .
C38 C -0.32974(13) 0.60599(11) 0.87682(10) 0.0355(3) Uani 1 1 d . . . . .
H38 H -0.406719 0.665615 0.859473 0.043 Uiso 1 1 calc R U . . .
C39 C -0.29449(14) 0.54246(12) 0.97430(10) 0.0366(3) Uani 1 1 d . . . . .
H39 H -0.347458 0.558026 1.023910 0.044 Uiso 1 1 calc R U . . .
C40 C -0.18188(14) 0.45619(12) 0.99930(9) 0.0378(3) Uani 1 1 d . . . . .
H40 H -0.157593 0.412637 1.066234 0.045 Uiso 1 1 calc R U . . .
C41 C -0.10398(13) 0.43279(10) 0.92709(9) 0.0313(3) Uani 1 1 d . . . . .
H41 H -0.026489 0.373709 0.944518 0.038 Uiso 1 1 calc R U . . .
C42 C 0.19379(12) 0.80055(10) 0.49198(8) 0.0259(2) Uani 1 1 d . . . . .
H42 H 0.218575 0.784470 0.435310 0.031 Uiso 1 1 calc R U . . .
C43 C 0.23103(12) 0.89261(10) 0.49248(8) 0.0262(2) Uani 1 1 d . . . . .
C44 C 0.30994(12) 0.95096(10) 0.40982(9) 0.0277(2) Uani 1 1 d . . . . .
C45 C 0.44029(15) 1.08581(12) 0.34995(11) 0.0404(3) Uani 1 1 d . . . . .
H45A H 0.390847 1.123892 0.287449 0.061 Uiso 1 1 calc R U . . .
H45B H 0.517260 1.029623 0.344245 0.061 Uiso 1 1 calc R U . . .
H45C H 0.468824 1.142298 0.367035 0.061 Uiso 1 1 calc R U . . .
C46 C 0.20058(13) 0.93810(10) 0.56704(9) 0.0304(3) 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 C21 1.3412(14) . ?
O1 C22 1.4507(14) . ?
O2 C21 1.2024(15) . ?
O3 C44 1.3368(14) . ?
O3 C45 1.4509(14) . ?
O4 C44 1.2067(14) . ?
N1 C1 1.4368(13) . ?
N1 C7 1.3799(14) . ?
N1 C13 1.4399(13) . ?
N2 C23 1.1480(16) . ?
N3 C24 1.4264(13) . ?
N3 C30 1.3963(14) . ?
N3 C36 1.4384(14) . ?
N4 C46 1.1474(16) . ?
C1 C2 1.3918(16) . ?
C1 C6 1.3891(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3923(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3898(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3864(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3880(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.4184(15) . ?
C7 C12 1.4074(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3779(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.4098(16) . ?
C10 C11 1.4043(15) . ?
C10 C19 1.4379(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3745(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.3854(17) . ?
C13 C18 1.3876(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3910(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3850(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3868(16) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.3547(16) . ?
C20 C21 1.4866(16) . ?
C20 C23 1.4329(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.3972(15) . ?
C24 C29 1.3970(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3902(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3841(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.3845(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.3893(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.3998(15) . ?
C30 C35 1.4120(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.3768(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.4050(15) . ?
C33 C34 1.4074(15) . ?
C33 C42 1.4428(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.3767(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.3876(17) . ?
C36 C41 1.3831(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.3884(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.3905(18) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.3548(16) . ?
C43 C44 1.4882(15) . ?
C43 C46 1.4342(16) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O1 C22 114.54(10) . . ?
C44 O3 C45 115.20(10) . . ?
C1 N1 C13 115.00(8) . . ?
C7 N1 C1 123.22(9) . . ?
C7 N1 C13 121.77(9) . . ?
C24 N3 C36 117.41(9) . . ?
C30 N3 C24 123.92(9) . . ?
C30 N3 C36 118.39(9) . . ?
C2 C1 N1 122.08(10) . . ?
C6 C1 N1 118.11(10) . . ?
C6 C1 C2 119.74(10) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.93(11) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.17(11) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.69(11) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.33(11) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.13(11) . . ?
C5 C6 H6 119.9 . . ?
N1 C7 C8 121.00(10) . . ?
N1 C7 C12 121.24(10) . . ?
C12 C7 C8 117.76(10) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.27(10) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.00(10) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C19 126.83(10) . . ?
C11 C10 C9 117.06(10) . . ?
C11 C10 C19 116.09(10) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.68(10) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.16(10) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N1 121.31(10) . . ?
C14 C13 C18 120.50(10) . . ?
C18 C13 N1 118.13(10) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.33(12) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.38(12) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.95(11) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.10(11) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.72(11) . . ?
C17 C18 H18 120.1 . . ?
C10 C19 H19 113.6 . . ?
C20 C19 C10 132.80(11) . . ?
C20 C19 H19 113.6 . . ?
C19 C20 C21 117.22(10) . . ?
C19 C20 C23 124.28(10) . . ?
C23 C20 C21 118.33(10) . . ?
O1 C21 C20 111.84(10) . . ?
O2 C21 O1 123.70(11) . . ?
O2 C21 C20 124.45(11) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C20 178.68(13) . . ?
C25 C24 N3 121.88(10) . . ?
C29 C24 N3 119.36(10) . . ?
C29 C24 C25 118.73(10) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.96(10) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.21(11) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.87(10) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.75(11) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.46(11) . . ?
C28 C29 H29 119.8 . . ?
N3 C30 C31 122.39(10) . . ?
N3 C30 C35 119.75(10) . . ?
C31 C30 C35 117.86(10) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.68(10) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.95(10) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 117.19(10) . . ?
C32 C33 C42 117.15(10) . . ?
C34 C33 C42 125.62(10) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.18(10) . . ?
C35 C34 H34 119.4 . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.11(10) . . ?
C34 C35 H35 119.4 . . ?
C37 C36 N3 119.55(10) . . ?
C41 C36 N3 120.23(10) . . ?
C41 C36 C37 120.20(11) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.86(11) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.14(12) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.78(12) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.43(12) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 119.58(12) . . ?
C36 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C33 C42 H42 113.8 . . ?
C43 C42 C33 132.49(11) . . ?
C43 C42 H42 113.8 . . ?
C42 C43 C44 117.78(10) . . ?
C42 C43 C46 124.91(10) . . ?
C46 C43 C44 117.31(10) . . ?
O3 C44 C43 112.14(10) . . ?
O4 C44 O3 123.58(11) . . ?
O4 C44 C43 124.28(11) . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C43 178.27(14) . . ?

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 176.56(10) . . . . ?
N1 C1 C6 C5 -175.98(10) . . . . ?
N1 C7 C8 C9 -177.53(10) . . . . ?
N1 C7 C12 C11 178.69(10) . . . . ?
N1 C13 C14 C15 176.50(11) . . . . ?
N1 C13 C18 C17 -176.10(10) . . . . ?
N3 C24 C25 C26 179.39(10) . . . . ?
N3 C24 C29 C28 -177.80(10) . . . . ?
N3 C30 C31 C32 -177.73(11) . . . . ?
N3 C30 C35 C34 178.81(11) . . . . ?
N3 C36 C37 C38 178.47(11) . . . . ?
N3 C36 C41 C40 -178.14(11) . . . . ?
C1 N1 C7 C8 -174.89(10) . . . . ?
C1 N1 C7 C12 5.39(16) . . . . ?
C1 N1 C13 C14 -111.85(12) . . . . ?
C1 N1 C13 C18 65.33(13) . . . . ?
C1 C2 C3 C4 -0.69(17) . . . . ?
C2 C1 C6 C5 0.92(16) . . . . ?
C2 C3 C4 C5 0.87(17) . . . . ?
C3 C4 C5 C6 -0.16(17) . . . . ?
C4 C5 C6 C1 -0.74(17) . . . . ?
C6 C1 C2 C3 -0.21(16) . . . . ?
C7 N1 C1 C2 55.25(15) . . . . ?
C7 N1 C1 C6 -127.93(11) . . . . ?
C7 N1 C13 C14 67.06(15) . . . . ?
C7 N1 C13 C18 -115.76(12) . . . . ?
C7 C8 C9 C10 -0.76(17) . . . . ?
C8 C7 C12 C11 -1.04(16) . . . . ?
C8 C9 C10 C11 -1.80(17) . . . . ?
C8 C9 C10 C19 176.34(11) . . . . ?
C9 C10 C11 C12 3.01(17) . . . . ?
C9 C10 C19 C20 -9.4(2) . . . . ?
C10 C11 C12 C7 -1.59(18) . . . . ?
C10 C19 C20 C21 -174.80(12) . . . . ?
C10 C19 C20 C23 0.4(2) . . . . ?
C11 C10 C19 C20 168.76(13) . . . . ?
C12 C7 C8 C9 2.20(16) . . . . ?
C13 N1 C1 C2 -125.85(11) . . . . ?
C13 N1 C1 C6 50.97(13) . . . . ?
C13 N1 C7 C8 6.28(16) . . . . ?
C13 N1 C7 C12 -173.44(10) . . . . ?
C13 C14 C15 C16 -0.5(2) . . . . ?
C14 C13 C18 C17 1.10(17) . . . . ?
C14 C15 C16 C17 1.2(2) . . . . ?
C15 C16 C17 C18 -0.66(19) . . . . ?
C16 C17 C18 C13 -0.47(18) . . . . ?
C18 C13 C14 C15 -0.61(19) . . . . ?
C19 C10 C11 C12 -175.34(11) . . . . ?
C19 C20 C21 O1 -179.27(11) . . . . ?
C19 C20 C21 O2 1.39(19) . . . . ?
C22 O1 C21 O2 1.19(18) . . . . ?
C22 O1 C21 C20 -178.16(11) . . . . ?
C23 C20 C21 O1 5.27(15) . . . . ?
C23 C20 C21 O2 -174.07(13) . . . . ?
C24 N3 C30 C31 16.54(17) . . . . ?
C24 N3 C30 C35 -163.51(11) . . . . ?
C24 N3 C36 C37 -110.16(12) . . . . ?
C24 N3 C36 C41 68.34(14) . . . . ?
C24 C25 C26 C27 -2.20(17) . . . . ?
C25 C24 C29 C28 0.04(17) . . . . ?
C25 C26 C27 C28 1.08(17) . . . . ?
C26 C27 C28 C29 0.60(18) . . . . ?
C27 C28 C29 C24 -1.16(18) . . . . ?
C29 C24 C25 C26 1.61(16) . . . . ?
C30 N3 C24 C25 35.85(16) . . . . ?
C30 N3 C24 C29 -146.39(11) . . . . ?
C30 N3 C36 C37 64.07(14) . . . . ?
C30 N3 C36 C41 -117.44(12) . . . . ?
C30 C31 C32 C33 -1.98(18) . . . . ?
C31 C30 C35 C34 -1.24(17) . . . . ?
C31 C32 C33 C34 0.47(18) . . . . ?
C31 C32 C33 C42 178.29(11) . . . . ?
C32 C33 C34 C35 0.63(18) . . . . ?
C32 C33 C42 C43 177.93(13) . . . . ?
C33 C34 C35 C30 -0.23(18) . . . . ?
C33 C42 C43 C44 176.69(12) . . . . ?
C33 C42 C43 C46 -3.0(2) . . . . ?
C34 C33 C42 C43 -4.4(2) . . . . ?
C35 C30 C31 C32 2.33(17) . . . . ?
C36 N3 C24 C25 -150.28(10) . . . . ?
C36 N3 C24 C29 27.48(15) . . . . ?
C36 N3 C30 C31 -157.28(11) . . . . ?
C36 N3 C30 C35 22.67(15) . . . . ?
C36 C37 C38 C39 -0.36(19) . . . . ?
C37 C36 C41 C40 0.35(18) . . . . ?
C37 C38 C39 C40 0.4(2) . . . . ?
C38 C39 C40 C41 -0.1(2) . . . . ?
C39 C40 C41 C36 -0.3(2) . . . . ?
C41 C36 C37 C38 -0.03(18) . . . . ?
C42 C33 C34 C35 -176.99(12) . . . . ?
C42 C43 C44 O3 -170.52(11) . . . . ?
C42 C43 C44 O4 8.66(19) . . . . ?
C45 O3 C44 O4 -1.86(19) . . . . ?
C45 O3 C44 C43 177.33(11) . . . . ?
C46 C43 C44 O3 9.23(16) . . . . ?
C46 C43 C44 O4 -171.58(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20251013_y10240027_tpa_a
_database_code_depnum_ccdc_archive 'CCDC 2538005'
loop_
_audit_author_name
_audit_author_address
'Fei Tong'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2026-03-16 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2025-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 N2 O2'
_chemical_formula_sum            'C23 H18 N2 O2'
_chemical_formula_weight         354.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.3037(17)
_cell_length_b                   15.1986(14)
_cell_length_c                   15.9823(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.801(5)
_cell_angle_gamma                90
_cell_volume                     3828.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    726
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      71.323
_cell_measurement_theta_min      28.279
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.8639.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41330
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.109
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'photon counting detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON III detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms Diamond II'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6070
_reflns_number_total             7461
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00167(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.056
_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)+(0.0614P)²+0.3975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1238
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.63639(5) -0.07914(6) 0.43565(6) 0.0623(2) Uani 1 1 d . . . . .
O2 O 0.56602(6) 0.04775(7) 0.40550(8) 0.0844(3) Uani 1 1 d . . . . .
O3 O 0.13517(6) 0.93128(6) 0.41970(6) 0.0653(3) Uani 1 1 d . . . . .
O4 O 0.07555(7) 0.79885(7) 0.41343(10) 0.0974(4) Uani 1 1 d . . . . .
N1 N 0.99240(6) 0.33727(7) 0.35574(8) 0.0639(3) Uani 1 1 d . . . . .
N2 N 0.82003(8) -0.07695(8) 0.37994(10) 0.0826(4) Uani 1 1 d . . . . .
N3 N 0.49038(6) 0.50299(7) 0.34792(7) 0.0566(3) Uani 1 1 d . . . . .
N4 N 0.32738(9) 0.92684(9) 0.38413(11) 0.0924(4) Uani 1 1 d . . . . .
C1 C 0.98801(8) 0.43125(8) 0.35273(8) 0.0550(3) Uani 1 1 d . . . . .
C2 C 1.04504(9) 0.48116(10) 0.41281(9) 0.0707(4) Uani 1 1 d . . . . .
H2 H 1.086590 0.453801 0.455730 0.085 Uiso 1 1 calc R U . . .
C3 C 1.04016(11) 0.57226(11) 0.40895(11) 0.0813(5) Uani 1 1 d . . . . .
H3 H 1.078446 0.605767 0.449669 0.098 Uiso 1 1 calc R U . . .
C4 C 0.97976(11) 0.61325(11) 0.34600(12) 0.0807(5) Uani 1 1 d . . . . .
H4 H 0.976928 0.674351 0.343868 0.097 Uiso 1 1 calc R U . . .
C5 C 0.92391(10) 0.56447(10) 0.28662(11) 0.0774(4) Uani 1 1 d . . . . .
H5 H 0.882899 0.592282 0.243522 0.093 Uiso 1 1 calc R U . . .
C6 C 0.92758(9) 0.47344(9) 0.28975(9) 0.0639(3) Uani 1 1 d . . . . .
H6 H 0.888799 0.440580 0.248869 0.077 Uiso 1 1 calc R U . . .
C7 C 0.92166(7) 0.28572(8) 0.35482(8) 0.0543(3) Uani 1 1 d . . . . .
C8 C 0.84882(8) 0.32111(8) 0.37297(9) 0.0581(3) Uani 1 1 d . . . . .
H8 H 0.845703 0.381201 0.382702 0.070 Uiso 1 1 calc R U . . .
C9 C 0.78197(8) 0.26758(8) 0.37646(9) 0.0567(3) Uani 1 1 d . . . . .
H9 H 0.733878 0.292662 0.387750 0.068 Uiso 1 1 calc R U . . .
C10 C 0.78366(7) 0.17638(8) 0.36361(8) 0.0505(3) Uani 1 1 d . . . . .
C11 C 0.85499(7) 0.14257(8) 0.34058(8) 0.0549(3) Uani 1 1 d . . . . .
H11 H 0.857138 0.082875 0.328518 0.066 Uiso 1 1 calc R U . . .
C12 C 0.92155(8) 0.19559(8) 0.33548(9) 0.0573(3) Uani 1 1 d . . . . .
H12 H 0.967425 0.171464 0.318922 0.069 Uiso 1 1 calc R U . . .
C13 C 1.07343(8) 0.29783(9) 0.36061(9) 0.0603(3) Uani 1 1 d . . . . .
C14 C 1.11598(9) 0.31848(10) 0.29872(10) 0.0723(4) Uani 1 1 d . . . . .
H14 H 1.092015 0.357502 0.254385 0.087 Uiso 1 1 calc R U . . .
C15 C 1.19411(10) 0.28116(11) 0.30271(12) 0.0836(5) Uani 1 1 d . . . . .
H15 H 1.223079 0.295965 0.261555 0.100 Uiso 1 1 calc R U . . .
C16 C 1.22915(10) 0.22257(11) 0.36682(13) 0.0833(5) Uani 1 1 d . . . . .
H16 H 1.281299 0.196813 0.368549 0.100 Uiso 1 1 calc R U . . .
C17 C 1.18748(9) 0.20186(11) 0.42841(12) 0.0804(5) Uani 1 1 d . . . . .
H17 H 1.211495 0.162013 0.471947 0.096 Uiso 1 1 calc R U . . .
C18 C 1.10969(9) 0.23986(10) 0.42636(10) 0.0713(4) Uani 1 1 d . . . . .
H18 H 1.082049 0.226457 0.468963 0.086 Uiso 1 1 calc R U . . .
C19 C 0.71404(7) 0.12468(8) 0.37741(8) 0.0518(3) Uani 1 1 d . . . . .
H19 H 0.666168 0.157266 0.378949 0.062 Uiso 1 1 calc R U . . .
C20 C 0.70624(7) 0.03743(8) 0.38845(8) 0.0495(3) Uani 1 1 d . . . . .
C21 C 0.62836(7) 0.00463(8) 0.41036(8) 0.0552(3) Uani 1 1 d . . . . .
C22 C 0.56456(10) -0.11629(11) 0.45985(13) 0.0915(5) Uani 1 1 d . . . . .
H22A H 0.515066 -0.111314 0.412271 0.137 Uiso 1 1 calc R U . . .
H22B H 0.555391 -0.085138 0.508919 0.137 Uiso 1 1 calc R U . . .
H22C H 0.575324 -0.177201 0.474489 0.137 Uiso 1 1 calc R U . . .
C23 C 0.76987(8) -0.02593(8) 0.38432(9) 0.0570(3) Uani 1 1 d . . . . .
C24 C 0.48175(7) 0.40891(8) 0.34491(8) 0.0502(3) Uani 1 1 d . . . . .
C25 C 0.42367(8) 0.36849(9) 0.27828(9) 0.0608(3) Uani 1 1 d . . . . .
H25 H 0.388645 0.402342 0.235143 0.073 Uiso 1 1 calc R U . . .
C26 C 0.41713(9) 0.27761(9) 0.27514(10) 0.0670(4) Uani 1 1 d . . . . .
H26 H 0.377951 0.250723 0.229732 0.080 Uiso 1 1 calc R U . . .
C27 C 0.46802(9) 0.22721(9) 0.33853(10) 0.0660(4) Uani 1 1 d . . . . .
H27 H 0.463619 0.166201 0.336226 0.079 Uiso 1 1 calc R U . . .
C28 C 0.52563(9) 0.26719(9) 0.40557(9) 0.0645(3) Uani 1 1 d . . . . .
H28 H 0.560024 0.232982 0.448841 0.077 Uiso 1 1 calc R U . . .
C29 C 0.53302(8) 0.35788(8) 0.40939(8) 0.0564(3) Uani 1 1 d . . . . .
H29 H 0.572194 0.384483 0.454994 0.068 Uiso 1 1 calc R U . . .
C30 C 0.42321(7) 0.55738(8) 0.35152(8) 0.0496(3) Uani 1 1 d . . . . .
C31 C 0.42839(8) 0.64870(8) 0.34010(8) 0.0544(3) Uani 1 1 d . . . . .
H31 H 0.475899 0.672079 0.326095 0.065 Uiso 1 1 calc R U . . .
C32 C 0.36485(8) 0.70398(8) 0.34918(8) 0.0543(3) Uani 1 1 d . . . . .
H32 H 0.370501 0.764214 0.342034 0.065 Uiso 1 1 calc R U . . .
C33 C 0.29137(7) 0.67164(8) 0.36907(8) 0.0519(3) Uani 1 1 d . . . . .
C34 C 0.28487(8) 0.58010(8) 0.37511(9) 0.0571(3) Uani 1 1 d . . . . .
H34 H 0.235606 0.556400 0.385015 0.069 Uiso 1 1 calc R U . . .
C35 C 0.34834(7) 0.52399(8) 0.36700(8) 0.0548(3) Uani 1 1 d . . . . .
H35 H 0.341631 0.463587 0.371805 0.066 Uiso 1 1 calc R U . . .
C36 C 0.57450(7) 0.53702(8) 0.35842(8) 0.0540(3) Uani 1 1 d . . . . .
C37 C 0.61244(9) 0.58767(10) 0.42911(10) 0.0698(4) Uani 1 1 d . . . . .
H37 H 0.582944 0.601928 0.469954 0.084 Uiso 1 1 calc R U . . .
C38 C 0.69465(10) 0.61728(12) 0.43915(11) 0.0860(5) Uani 1 1 d . . . . .
H38 H 0.720232 0.651557 0.486890 0.103 Uiso 1 1 calc R U . . .
C39 C 0.73861(10) 0.59659(12) 0.37950(13) 0.0861(5) Uani 1 1 d . . . . .
H39 H 0.793946 0.616443 0.386744 0.103 Uiso 1 1 calc R U . . .
C40 C 0.70067(9) 0.54646(12) 0.30904(12) 0.0832(5) Uani 1 1 d . . . . .
H40 H 0.730500 0.532392 0.268428 0.100 Uiso 1 1 calc R U . . .
C41 C 0.61850(8) 0.51656(10) 0.29767(10) 0.0677(4) Uani 1 1 d . . . . .
H41 H 0.592986 0.482888 0.249455 0.081 Uiso 1 1 calc R U . . .
C42 C 0.22276(8) 0.72437(8) 0.38354(8) 0.0569(3) Uani 1 1 d . . . . .
H42 H 0.175477 0.691951 0.387349 0.068 Uiso 1 1 calc R U . . .
C43 C 0.21428(7) 0.81185(8) 0.39258(8) 0.0537(3) Uani 1 1 d . . . . .
C44 C 0.13393(8) 0.84447(9) 0.40955(9) 0.0612(3) Uani 1 1 d . . . . .
C45 C 0.05797(10) 0.96861(11) 0.43263(12) 0.0836(5) Uani 1 1 d . . . . .
H45A H 0.013110 0.961588 0.380864 0.125 Uiso 1 1 calc R U . . .
H45B H 0.066404 1.030064 0.445921 0.125 Uiso 1 1 calc R U . . .
H45C H 0.043025 0.939000 0.479706 0.125 Uiso 1 1 calc R U . . .
C46 C 0.27709(9) 0.87527(9) 0.38808(9) 0.0612(3) 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 C21 1.3321(15) . ?
O1 C22 1.4390(16) . ?
O2 C21 1.1952(15) . ?
O3 C44 1.3289(16) . ?
O3 C45 1.4428(16) . ?
O4 C44 1.1920(17) . ?
N1 C1 1.4303(16) . ?
N1 C7 1.3913(15) . ?
N1 C13 1.4346(16) . ?
N2 C23 1.1420(17) . ?
N3 C24 1.4365(15) . ?
N3 C30 1.3851(14) . ?
N3 C36 1.4348(15) . ?
N4 C46 1.1477(18) . ?
C1 C2 1.3805(18) . ?
C1 C6 1.3742(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.3999(17) . ?
C7 C12 1.4042(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.3725(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.4027(17) . ?
C10 C11 1.4039(16) . ?
C10 C19 1.4429(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.3708(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.3816(19) . ?
C13 C18 1.3830(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.3481(16) . ?
C20 C21 1.4867(16) . ?
C20 C23 1.4294(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.3757(18) . ?
C24 C29 1.3864(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.3854(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.3835(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.4052(16) . ?
C30 C35 1.4011(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.3700(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.4044(16) . ?
C33 C34 1.4006(17) . ?
C33 C42 1.4418(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.3723(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.3764(19) . ?
C36 C41 1.3820(18) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.3819(19) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.3483(17) . ?
C43 C44 1.4889(17) . ?
C43 C46 1.4214(19) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O1 C22 115.66(10) . . ?
C44 O3 C45 114.91(11) . . ?
C1 N1 C13 117.17(10) . . ?
C7 N1 C1 121.84(10) . . ?
C7 N1 C13 120.98(11) . . ?
C30 N3 C24 121.58(9) . . ?
C30 N3 C36 121.49(10) . . ?
C36 N3 C24 116.44(9) . . ?
C2 C1 N1 120.42(12) . . ?
C6 C1 N1 120.73(12) . . ?
C6 C1 C2 118.85(13) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.78(15) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.70(15) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.69(15) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.39(15) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.58(14) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N1 C7 C8 121.76(11) . . ?
N1 C7 C12 120.40(11) . . ?
C8 C7 C12 117.84(11) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.34(12) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.30(11) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 116.66(10) . . ?
C9 C10 C19 118.04(11) . . ?
C11 C10 C19 125.27(11) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.46(11) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.12(11) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 N1 119.35(12) . . ?
C14 C13 C18 119.57(13) . . ?
C18 C13 N1 121.09(12) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.97(14) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.39(15) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.99(15) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.44(15) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.62(14) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C10 C19 H19 114.4 . . ?
C20 C19 C10 131.29(11) . . ?
C20 C19 H19 114.4 . . ?
C19 C20 C21 118.40(11) . . ?
C19 C20 C23 124.25(10) . . ?
C23 C20 C21 117.29(10) . . ?
O1 C21 C20 111.62(10) . . ?
O2 C21 O1 124.04(11) . . ?
O2 C21 C20 124.34(12) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C20 179.05(16) . . ?
C25 C24 N3 120.83(11) . . ?
C25 C24 C29 119.38(12) . . ?
C29 C24 N3 119.78(11) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.30(12) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.33(13) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.64(13) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.65(13) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 120.2 . . ?
C28 C29 C24 119.70(12) . . ?
C28 C29 H29 120.2 . . ?
N3 C30 C31 120.64(10) . . ?
N3 C30 C35 121.66(11) . . ?
C35 C30 C31 117.69(10) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.32(11) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.41(11) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C42 125.68(11) . . ?
C34 C33 C32 116.56(11) . . ?
C34 C33 C42 117.76(11) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.60(11) . . ?
C35 C34 H34 118.7 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.23(11) . . ?
C34 C35 H35 119.9 . . ?
C37 C36 N3 120.89(12) . . ?
C37 C36 C41 119.82(12) . . ?
C41 C36 N3 119.27(12) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.74(14) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.59(15) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.60(14) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.68(15) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 H41 120.2 . . ?
C40 C41 C36 119.56(14) . . ?
C40 C41 H41 120.2 . . ?
C33 C42 H42 114.0 . . ?
C43 C42 C33 132.09(12) . . ?
C43 C42 H42 114.0 . . ?
C42 C43 C44 117.83(11) . . ?
C42 C43 C46 124.63(11) . . ?
C46 C43 C44 117.53(11) . . ?
O3 C44 C43 111.48(11) . . ?
O4 C44 O3 123.96(12) . . ?
O4 C44 C43 124.56(12) . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C43 179.54(18) . . ?

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 179.81(13) . . . . ?
N1 C1 C6 C5 -179.49(12) . . . . ?
N1 C7 C8 C9 -176.21(12) . . . . ?
N1 C7 C12 C11 175.09(12) . . . . ?
N1 C13 C14 C15 179.85(14) . . . . ?
N1 C13 C18 C17 179.00(13) . . . . ?
N3 C24 C25 C26 178.68(12) . . . . ?
N3 C24 C29 C28 -178.88(11) . . . . ?
N3 C30 C31 C32 -175.59(12) . . . . ?
N3 C30 C35 C34 176.26(12) . . . . ?
N3 C36 C37 C38 177.90(13) . . . . ?
N3 C36 C41 C40 -177.66(13) . . . . ?
C1 N1 C7 C8 -16.55(19) . . . . ?
C1 N1 C7 C12 163.51(12) . . . . ?
C1 N1 C13 C14 -55.01(18) . . . . ?
C1 N1 C13 C18 124.72(14) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C1 C6 C5 0.0(2) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C6 C1 C2 C3 0.4(2) . . . . ?
C7 N1 C1 C2 128.79(14) . . . . ?
C7 N1 C1 C6 -51.76(18) . . . . ?
C7 N1 C13 C14 125.56(15) . . . . ?
C7 N1 C13 C18 -54.71(19) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C8 C7 C12 C11 -4.85(19) . . . . ?
C8 C9 C10 C11 -4.50(19) . . . . ?
C8 C9 C10 C19 173.70(12) . . . . ?
C9 C10 C11 C12 3.35(18) . . . . ?
C9 C10 C19 C20 -163.76(13) . . . . ?
C10 C11 C12 C7 1.3(2) . . . . ?
C10 C19 C20 C21 173.88(12) . . . . ?
C10 C19 C20 C23 -3.2(2) . . . . ?
C11 C10 C19 C20 14.3(2) . . . . ?
C12 C7 C8 C9 3.72(19) . . . . ?
C13 N1 C1 C2 -50.64(17) . . . . ?
C13 N1 C1 C6 128.81(13) . . . . ?
C13 N1 C7 C8 162.85(13) . . . . ?
C13 N1 C7 C12 -17.09(19) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C13 C18 C17 -1.3(2) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C13 1.2(2) . . . . ?
C18 C13 C14 C15 0.1(2) . . . . ?
C19 C10 C11 C12 -174.70(12) . . . . ?
C19 C20 C21 O1 -167.85(11) . . . . ?
C19 C20 C21 O2 12.5(2) . . . . ?
C22 O1 C21 O2 -1.5(2) . . . . ?
C22 O1 C21 C20 178.87(12) . . . . ?
C23 C20 C21 O1 9.43(16) . . . . ?
C23 C20 C21 O2 -170.19(14) . . . . ?
C24 N3 C30 C31 -169.46(12) . . . . ?
C24 N3 C30 C35 10.90(18) . . . . ?
C24 N3 C36 C37 -119.23(14) . . . . ?
C24 N3 C36 C41 59.10(16) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C25 C24 C29 C28 0.51(18) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C26 C27 C28 C29 -0.3(2) . . . . ?
C27 C28 C29 C24 0.01(19) . . . . ?
C29 C24 C25 C26 -0.70(19) . . . . ?
C30 N3 C24 C25 60.07(16) . . . . ?
C30 N3 C24 C29 -120.55(13) . . . . ?
C30 N3 C36 C37 52.88(17) . . . . ?
C30 N3 C36 C41 -128.79(13) . . . . ?
C30 C31 C32 C33 -0.92(19) . . . . ?
C31 C30 C35 C34 -3.39(18) . . . . ?
C31 C32 C33 C34 -2.84(18) . . . . ?
C31 C32 C33 C42 177.22(12) . . . . ?
C32 C33 C34 C35 3.51(19) . . . . ?
C32 C33 C42 C43 -9.2(2) . . . . ?
C33 C34 C35 C30 -0.4(2) . . . . ?
C33 C42 C43 C44 -178.31(13) . . . . ?
C33 C42 C43 C46 0.9(2) . . . . ?
C34 C33 C42 C43 170.88(14) . . . . ?
C35 C30 C31 C32 4.06(19) . . . . ?
C36 N3 C24 C25 -127.83(12) . . . . ?
C36 N3 C24 C29 51.55(15) . . . . ?
C36 N3 C30 C31 18.83(18) . . . . ?
C36 N3 C30 C35 -160.80(12) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C36 C41 C40 0.7(2) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C36 -0.5(3) . . . . ?
C41 C36 C37 C38 -0.4(2) . . . . ?
C42 C33 C34 C35 -176.54(12) . . . . ?
C42 C43 C44 O3 178.06(12) . . . . ?
C42 C43 C44 O4 -2.1(2) . . . . ?
C45 O3 C44 O4 -2.5(2) . . . . ?
C45 O3 C44 C43 177.38(12) . . . . ?
C46 C43 C44 O3 -1.21(17) . . . . ?
C46 C43 C44 O4 178.62(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
