# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2517829'
loop_
_audit_author_name
_audit_author_address
'Yanren Zhu'
;Yunnan University
China
;
_audit_update_record             
;
2025-12-21 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-12-15
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_diffrn_source_power             0.07
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C29 H23 N O2'
_chemical_formula_moiety         'C29 H23 N O2'
_chemical_formula_weight         417.48
_exptl_crystal_colour_primary    colourless
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B), C19(H19A,H19B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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.
;

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                   14.9928(5)
_cell_length_b                   10.7897(4)
_cell_length_c                   14.3627(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.0260(10)
_cell_angle_gamma                90
_cell_volume                     2069.70(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.32
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5204
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.6979.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.985
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            36335
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_theta_min         2.427
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5153
_reflns_number_gt                4344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+1.6783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.51382(9) 0.53225(12) 0.27268(8) 0.0245(3) Uani 1 1 d . . . . .
O2 O 0.96044(9) 0.68395(12) 0.81533(9) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.64185(9) 0.55067(12) 0.44012(9) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.61522(11) 0.65297(14) 0.48314(11) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.55119(12) 0.74943(15) 0.42965(12) 0.0201(3) Uani 1 1 d . . . . .
H2 H 0.522139 0.755401 0.355664 0.024 Uiso 1 1 calc R U . . .
C3 C 0.53122(13) 0.83738(15) 0.48903(13) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.487307 0.904276 0.454711 0.027 Uiso 1 1 calc R U . . .
C4 C 0.57434(12) 0.82901(15) 0.59751(13) 0.0202(3) Uani 1 1 d . . . . .
H4 H 0.559264 0.889586 0.636267 0.024 Uiso 1 1 calc R U . . .
C5 C 0.63983(11) 0.73169(14) 0.64969(12) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.669559 0.726289 0.723741 0.020 Uiso 1 1 calc R U . . .
C6 C 0.66103(11) 0.64314(14) 0.59249(11) 0.0136(3) Uani 1 1 d . . . . .
C7 C 0.72893(11) 0.53010(13) 0.62882(11) 0.0121(3) Uani 1 1 d . . . . .
C8 C 0.70872(11) 0.44705(14) 0.70376(11) 0.0133(3) Uani 1 1 d . . . . .
H8A H 0.635651 0.443355 0.680371 0.016 Uiso 1 1 calc R U . . .
H8B H 0.732051 0.361955 0.700887 0.016 Uiso 1 1 calc R U . . .
C9 C 0.76051(11) 0.49296(13) 0.81592(11) 0.0136(3) Uani 1 1 d . . . . .
C10 C 0.72146(11) 0.46012(14) 0.88432(11) 0.0159(3) Uani 1 1 d . . . . .
H10 H 0.660907 0.414116 0.858800 0.019 Uiso 1 1 calc R U . . .
C11 C 0.77005(12) 0.49386(15) 0.98920(12) 0.0185(3) Uani 1 1 d . . . . .
H11 H 0.742321 0.470978 1.034480 0.022 Uiso 1 1 calc R U . . .
C12 C 0.85888(12) 0.56083(15) 1.02818(11) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.893357 0.580789 1.100417 0.023 Uiso 1 1 calc R U . . .
C13 C 0.89675(12) 0.59827(15) 0.96080(11) 0.0171(3) Uani 1 1 d . . . . .
H13 H 0.956090 0.646717 0.986588 0.021 Uiso 1 1 calc R U . . .
C14 C 0.84815(11) 0.56520(14) 0.85490(11) 0.0142(3) Uani 1 1 d . . . . .
C15 C 0.89023(11) 0.61163(14) 0.78498(11) 0.0148(3) Uani 1 1 d . . . . .
C16 C 0.84230(11) 0.56204(13) 0.67587(11) 0.0128(3) Uani 1 1 d . . . . .
C17 C 0.88640(11) 0.44268(14) 0.64921(11) 0.0136(3) Uani 1 1 d . . . . .
H17A H 0.959927 0.443196 0.675348 0.016 Uiso 1 1 calc R U . . .
H17B H 0.862353 0.363235 0.664060 0.016 Uiso 1 1 calc R U . . .
C18 C 0.82496(11) 0.49215(13) 0.53572(11) 0.0123(3) Uani 1 1 d . . . . .
C19 C 0.85178(11) 0.62407(14) 0.58404(11) 0.0142(3) Uani 1 1 d . . . . .
H19A H 0.920103 0.652496 0.600375 0.017 Uiso 1 1 calc R U . . .
H19B H 0.800783 0.688298 0.546634 0.017 Uiso 1 1 calc R U . . .
C20 C 0.84264(11) 0.45534(14) 0.44529(11) 0.0136(3) Uani 1 1 d . . . . .
C21 C 0.87811(11) 0.33763(14) 0.43859(11) 0.0145(3) Uani 1 1 d . . . . .
H21 H 0.896723 0.281042 0.495042 0.017 Uiso 1 1 calc R U . . .
C22 C 0.88624(11) 0.30303(15) 0.34921(11) 0.0160(3) Uani 1 1 d . . . . .
H22 H 0.909801 0.222605 0.344750 0.019 Uiso 1 1 calc R U . . .
C23 C 0.86006(11) 0.38559(15) 0.26663(11) 0.0175(3) Uani 1 1 d . . . . .
H23 H 0.865102 0.361357 0.205603 0.021 Uiso 1 1 calc R U . . .
C24 C 0.82639(12) 0.50403(15) 0.27352(12) 0.0188(3) Uani 1 1 d . . . . .
H24 H 0.808994 0.561005 0.217502 0.023 Uiso 1 1 calc R U . . .
C25 C 0.81837(12) 0.53849(15) 0.36280(12) 0.0169(3) Uani 1 1 d . . . . .
H25 H 0.796112 0.619552 0.367665 0.020 Uiso 1 1 calc R U . . .
C26 C 0.71648(11) 0.47221(13) 0.52241(10) 0.0120(3) Uani 1 1 d . . . . .
C27 C 0.67482(11) 0.34102(14) 0.48699(11) 0.0156(3) Uani 1 1 d . . . . .
H27A H 0.630056 0.316027 0.517386 0.019 Uiso 1 1 calc R U . . .
H27B H 0.729628 0.279713 0.507288 0.019 Uiso 1 1 calc R U . . .
C28 C 0.61640(12) 0.35303(15) 0.36725(11) 0.0179(3) Uani 1 1 d . . . . .
H28A H 0.660048 0.335054 0.333899 0.021 Uiso 1 1 calc R U . . .
H28B H 0.558428 0.295868 0.338593 0.021 Uiso 1 1 calc R U . . .
C29 C 0.58218(11) 0.48702(16) 0.35019(11) 0.0171(3) Uani 1 1 d . . . . .


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 C29 1.2211(19) . ?
O2 C15 1.2206(19) . ?
N1 C1 1.4086(19) . ?
N1 C26 1.4710(18) . ?
N1 C29 1.3747(19) . ?
C1 C2 1.387(2) . ?
C1 C6 1.403(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 C7 1.521(2) . ?
C7 C8 1.5328(19) . ?
C7 C16 1.556(2) . ?
C7 C26 1.5816(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5188(19) . ?
C9 C10 1.399(2) . ?
C9 C14 1.407(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(2) . ?
C14 C15 1.494(2) . ?
C15 C16 1.4950(19) . ?
C16 C17 1.572(2) . ?
C16 C19 1.542(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5575(19) . ?
C18 C19 1.554(2) . ?
C18 C20 1.4927(19) . ?
C18 C26 1.564(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.397(2) . ?
C20 C25 1.396(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.537(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.540(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.516(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C26 111.24(11) . . ?
C29 N1 C1 127.62(13) . . ?
C29 N1 C26 113.59(12) . . ?
C2 C1 N1 127.42(14) . . ?
C2 C1 C6 122.69(14) . . ?
C6 C1 N1 109.85(13) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.26(14) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.34(15) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.25(15) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.54(14) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 110.83(13) . . ?
C5 C6 C1 118.89(14) . . ?
C5 C6 C7 130.28(13) . . ?
C6 C7 C8 113.25(12) . . ?
C6 C7 C16 113.59(12) . . ?
C6 C7 C26 102.62(11) . . ?
C8 C7 C16 110.49(11) . . ?
C8 C7 C26 118.25(12) . . ?
C16 C7 C26 97.65(11) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.65(12) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C10 C9 C8 119.14(13) . . ?
C10 C9 C14 118.31(13) . . ?
C14 C9 C8 122.54(13) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.92(14) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.45(14) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.45(14) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.50(14) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C15 121.43(13) . . ?
C13 C14 C9 120.27(14) . . ?
C13 C14 C15 118.28(14) . . ?
O2 C15 C14 122.23(13) . . ?
O2 C15 C16 121.93(14) . . ?
C14 C15 C16 115.84(13) . . ?
C7 C16 C17 102.13(11) . . ?
C15 C16 C7 116.39(12) . . ?
C15 C16 C17 119.56(12) . . ?
C15 C16 C19 123.64(13) . . ?
C19 C16 C7 103.40(11) . . ?
C19 C16 C17 86.26(11) . . ?
C16 C17 H17A 115.0 . . ?
C16 C17 H17B 115.0 . . ?
H17A C17 H17B 112.0 . . ?
C18 C17 C16 81.95(10) . . ?
C18 C17 H17A 115.0 . . ?
C18 C17 H17B 115.0 . . ?
C17 C18 C26 99.70(11) . . ?
C19 C18 C17 86.36(10) . . ?
C19 C18 C26 102.96(11) . . ?
C20 C18 C17 124.40(12) . . ?
C20 C18 C19 121.33(12) . . ?
C20 C18 C26 116.31(12) . . ?
C16 C19 C18 83.04(10) . . ?
C16 C19 H19A 114.8 . . ?
C16 C19 H19B 114.8 . . ?
C18 C19 H19A 114.8 . . ?
C18 C19 H19B 114.8 . . ?
H19A C19 H19B 111.9 . . ?
C21 C20 C18 121.70(13) . . ?
C25 C20 C18 119.12(13) . . ?
C25 C20 C21 119.10(13) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.14(14) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.34(14) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.87(14) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.73(14) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.79(14) . . ?
C24 C25 H25 119.6 . . ?
N1 C26 C7 105.18(11) . . ?
N1 C26 C18 112.84(11) . . ?
N1 C26 C27 102.57(11) . . ?
C18 C26 C7 99.67(11) . . ?
C27 C26 C7 122.36(12) . . ?
C27 C26 C18 114.25(12) . . ?
C26 C27 H27A 111.1 . . ?
C26 C27 H27B 111.1 . . ?
C26 C27 C28 103.38(12) . . ?
H27A C27 H27B 109.1 . . ?
C28 C27 H27A 111.1 . . ?
C28 C27 H27B 111.1 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 C27 103.86(12) . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
O1 C29 N1 125.12(15) . . ?
O1 C29 C28 127.63(14) . . ?
N1 C29 C28 107.25(12) . . ?

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
O2 C15 C16 C7 -149.69(15) . . . . ?
O2 C15 C16 C17 86.87(19) . . . . ?
O2 C15 C16 C19 -19.8(2) . . . . ?
N1 C1 C2 C3 176.24(15) . . . . ?
N1 C1 C6 C5 -176.49(13) . . . . ?
N1 C1 C6 C7 3.39(17) . . . . ?
N1 C26 C27 C28 28.44(14) . . . . ?
C1 N1 C26 C7 5.26(15) . . . . ?
C1 N1 C26 C18 -102.39(14) . . . . ?
C1 N1 C26 C27 134.21(12) . . . . ?
C1 N1 C29 O1 31.5(2) . . . . ?
C1 N1 C29 C28 -147.49(14) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C6 C7 C8 -128.73(13) . . . . ?
C1 C6 C7 C16 104.17(14) . . . . ?
C1 C6 C7 C26 -0.11(15) . . . . ?
C2 C1 C6 C5 1.6(2) . . . . ?
C2 C1 C6 C7 -178.56(14) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C4 C5 C6 C7 179.55(15) . . . . ?
C5 C6 C7 C8 51.1(2) . . . . ?
C5 C6 C7 C16 -75.97(19) . . . . ?
C5 C6 C7 C26 179.75(15) . . . . ?
C6 C1 C2 C3 -1.5(2) . . . . ?
C6 C7 C8 C9 -82.57(15) . . . . ?
C6 C7 C16 C15 77.53(16) . . . . ?
C6 C7 C16 C17 -150.40(11) . . . . ?
C6 C7 C16 C19 -61.40(14) . . . . ?
C6 C7 C26 N1 -2.99(14) . . . . ?
C6 C7 C26 C18 114.02(11) . . . . ?
C6 C7 C26 C27 -119.02(14) . . . . ?
C7 C8 C9 C10 155.45(13) . . . . ?
C7 C8 C9 C14 -26.13(19) . . . . ?
C7 C16 C17 C18 68.22(11) . . . . ?
C7 C16 C19 C18 -66.91(11) . . . . ?
C7 C26 C27 C28 145.76(13) . . . . ?
C8 C7 C16 C15 -51.00(16) . . . . ?
C8 C7 C16 C17 81.07(13) . . . . ?
C8 C7 C16 C19 170.07(11) . . . . ?
C8 C7 C26 N1 122.42(13) . . . . ?
C8 C7 C26 C18 -120.56(13) . . . . ?
C8 C7 C26 C27 6.39(19) . . . . ?
C8 C9 C10 C11 176.04(14) . . . . ?
C8 C9 C14 C13 -175.74(13) . . . . ?
C8 C9 C14 C15 6.0(2) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C9 C14 C15 O2 172.86(15) . . . . ?
C9 C14 C15 C16 -8.3(2) . . . . ?
C10 C9 C14 C13 2.7(2) . . . . ?
C10 C9 C14 C15 -175.53(13) . . . . ?
C10 C11 C12 C13 2.6(2) . . . . ?
C11 C12 C13 C14 -2.4(2) . . . . ?
C12 C13 C14 C9 -0.3(2) . . . . ?
C12 C13 C14 C15 177.95(14) . . . . ?
C13 C14 C15 O2 -5.4(2) . . . . ?
C13 C14 C15 C16 173.42(13) . . . . ?
C14 C9 C10 C11 -2.4(2) . . . . ?
C14 C15 C16 C7 31.49(18) . . . . ?
C14 C15 C16 C17 -91.95(16) . . . . ?
C14 C15 C16 C19 161.34(13) . . . . ?
C15 C16 C17 C18 -161.64(13) . . . . ?
C15 C16 C19 C18 158.07(14) . . . . ?
C16 C7 C8 C9 46.15(16) . . . . ?
C16 C7 C26 N1 -119.34(12) . . . . ?
C16 C7 C26 C18 -2.32(12) . . . . ?
C16 C7 C26 C27 124.63(13) . . . . ?
C16 C17 C18 C19 34.38(10) . . . . ?
C16 C17 C18 C20 160.39(14) . . . . ?
C16 C17 C18 C26 -68.16(11) . . . . ?
C17 C16 C19 C18 34.67(10) . . . . ?
C17 C18 C19 C16 -35.05(10) . . . . ?
C17 C18 C20 C21 31.4(2) . . . . ?
C17 C18 C20 C25 -151.85(14) . . . . ?
C17 C18 C26 N1 158.46(11) . . . . ?
C17 C18 C26 C7 47.36(12) . . . . ?
C17 C18 C26 C27 -84.88(13) . . . . ?
C18 C20 C21 C22 174.91(14) . . . . ?
C18 C20 C25 C24 -174.94(14) . . . . ?
C18 C26 C27 C28 -94.01(14) . . . . ?
C19 C16 C17 C18 -34.69(10) . . . . ?
C19 C18 C20 C21 140.50(14) . . . . ?
C19 C18 C20 C25 -42.8(2) . . . . ?
C19 C18 C26 N1 69.99(14) . . . . ?
C19 C18 C26 C7 -41.11(12) . . . . ?
C19 C18 C26 C27 -173.35(11) . . . . ?
C20 C18 C19 C16 -163.67(13) . . . . ?
C20 C18 C26 N1 -65.16(16) . . . . ?
C20 C18 C26 C7 -176.26(12) . . . . ?
C20 C18 C26 C27 51.50(16) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C21 C20 C25 C24 1.9(2) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C23 C24 C25 C20 -0.7(2) . . . . ?
C25 C20 C21 C22 -1.8(2) . . . . ?
C26 N1 C1 C2 176.51(15) . . . . ?
C26 N1 C1 C6 -5.55(17) . . . . ?
C26 N1 C29 O1 178.21(15) . . . . ?
C26 N1 C29 C28 -0.82(17) . . . . ?
C26 C7 C8 C9 157.38(12) . . . . ?
C26 C7 C16 C15 -175.06(12) . . . . ?
C26 C7 C16 C17 -43.00(12) . . . . ?
C26 C7 C16 C19 46.01(13) . . . . ?
C26 C18 C19 C16 64.07(11) . . . . ?
C26 C18 C20 C21 -93.07(16) . . . . ?
C26 C18 C20 C25 83.66(17) . . . . ?
C26 C27 C28 C29 -29.38(15) . . . . ?
C27 C28 C29 O1 -159.70(16) . . . . ?
C27 C28 C29 N1 19.30(16) . . . . ?
C29 N1 C1 C2 -36.2(2) . . . . ?
C29 N1 C1 C6 141.75(15) . . . . ?
C29 N1 C26 C7 -146.91(12) . . . . ?
C29 N1 C26 C18 105.44(14) . . . . ?
C29 N1 C26 C27 -17.95(16) . . . . ?

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2517830'
loop_
_audit_author_name
_audit_author_address
'Yanren Zhu'
;Yunnan University
China
;
_audit_update_record             
;
2025-12-21 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-09-17
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_diffrn_source_power             0.07
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C28 H25 N O2'
_chemical_formula_moiety         'C28 H25 N O2'
_chemical_formula_weight         407.49
_chemical_melting_point          ?
_exptl_crystal_colour_primary    colourless
_space_group_crystal_system      triclinic
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1), N2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C20(H20A,H20B), C39(H39A,H39B), C41(H41A,
 H41B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18),
 C19(H19), C24(H24), C25(H25), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
  C46(H46), C48(H48), C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6936(4)
_cell_length_b                   14.0626(5)
_cell_length_c                   16.2000(6)
_cell_angle_alpha                86.652(2)
_cell_angle_beta                 82.6790(10)
_cell_angle_gamma                77.8870(10)
_cell_volume                     2140.43(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.52
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1100 before and 0.0845 after correction.
The Ratio of minimum to maximum transmission is 0.8686.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.990
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            42828
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9870
_reflns_number_gt                7607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+1.9767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9870
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.88038(15) 0.27600(10) 0.26389(8) 0.0202(3) Uani 1 1 d . . . . .
O2 O 0.86267(15) 0.44895(10) -0.02082(9) 0.0205(3) Uani 1 1 d . . . . .
N1 N 1.01076(16) -0.11513(12) 0.26204(10) 0.0152(3) Uani 1 1 d . . . . .
H1 H 1.046647 -0.177613 0.256336 0.018 Uiso 1 1 d R U . . .
C1 C 1.1816(2) -0.10439(15) 0.42982(12) 0.0194(4) Uani 1 1 d . . . . .
H1A H 1.086913 -0.113631 0.431810 0.023 Uiso 1 1 calc R U . . .
C2 C 1.2661(2) -0.15069(16) 0.48955(13) 0.0227(4) Uani 1 1 d . . . . .
H2 H 1.229562 -0.191917 0.531503 0.027 Uiso 1 1 calc R U . . .
C3 C 1.4043(2) -0.13649(15) 0.48773(13) 0.0220(4) Uani 1 1 d . . . . .
H3 H 1.461828 -0.167084 0.528963 0.026 Uiso 1 1 calc R U . . .
C4 C 1.4577(2) -0.07758(15) 0.42555(12) 0.0197(4) Uani 1 1 d . . . . .
H4 H 1.552124 -0.067895 0.424049 0.024 Uiso 1 1 calc R U . . .
C5 C 1.3736(2) -0.03265(14) 0.36542(12) 0.0162(4) Uani 1 1 d . . . . .
H5 H 1.411602 0.006821 0.322507 0.019 Uiso 1 1 calc R U . . .
C6 C 1.23386(19) -0.04467(13) 0.36714(11) 0.0140(4) Uani 1 1 d . . . . .
C7 C 1.14287(19) 0.00724(13) 0.30379(11) 0.0131(4) Uani 1 1 d . . . . .
C8 C 1.11130(19) -0.05191(13) 0.23183(11) 0.0128(4) Uani 1 1 d . . . . .
C9 C 1.2446(2) -0.11127(14) 0.18450(12) 0.0173(4) Uani 1 1 d . . . . .
H9A H 1.285958 -0.165738 0.220209 0.026 Uiso 1 1 calc R U . . .
H9B H 1.313804 -0.069761 0.168432 0.026 Uiso 1 1 calc R U . . .
H9C H 1.219786 -0.136473 0.134438 0.026 Uiso 1 1 calc R U . . .
C10 C 1.02110(18) 0.03521(13) 0.18140(11) 0.0121(4) Uani 1 1 d . . . . .
C11 C 1.02025(19) 0.11789(13) 0.24058(11) 0.0129(4) Uani 1 1 d . . . . .
C12 C 0.99378(19) 0.07302(13) 0.32890(11) 0.0131(4) Uani 1 1 d . . . . .
H12A H 0.914020 0.038216 0.337371 0.016 Uiso 1 1 calc R U . . .
H12B H 0.990265 0.117443 0.374675 0.016 Uiso 1 1 calc R U . . .
C13 C 1.18037(19) 0.09968(13) 0.25565(11) 0.0138(4) Uani 1 1 d . . . . .
H13A H 1.249183 0.086494 0.204949 0.017 Uiso 1 1 calc R U . . .
H13B H 1.204275 0.147834 0.290756 0.017 Uiso 1 1 calc R U . . .
C14 C 0.87970(19) 0.00508(13) 0.18289(11) 0.0128(4) Uani 1 1 d . . . . .
C15 C 0.88337(19) -0.08305(14) 0.22742(11) 0.0143(4) Uani 1 1 d . . . . .
C16 C 0.7689(2) -0.12963(15) 0.23471(12) 0.0193(4) Uani 1 1 d . . . . .
H16 H 0.771437 -0.189296 0.265741 0.023 Uiso 1 1 calc R U . . .
C17 C 0.6507(2) -0.08659(16) 0.19539(13) 0.0224(4) Uani 1 1 d . . . . .
H17 H 0.572178 -0.117883 0.199047 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6453(2) 0.00139(16) 0.15083(13) 0.0219(4) Uani 1 1 d . . . . .
H18 H 0.563366 0.029844 0.124755 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7605(2) 0.04812(15) 0.14431(12) 0.0177(4) Uani 1 1 d . . . . .
H19 H 0.757425 0.108303 0.114012 0.021 Uiso 1 1 calc R U . . .
C20 C 1.08259(19) 0.06171(13) 0.09291(11) 0.0134(4) Uani 1 1 d . . . . .
H20A H 1.186888 0.053743 0.090808 0.016 Uiso 1 1 calc R U . . .
H20B H 1.063675 0.016033 0.053536 0.016 Uiso 1 1 calc R U . . .
C21 C 1.02046(19) 0.16499(14) 0.06523(11) 0.0135(4) Uani 1 1 d . . . . .
C22 C 0.95984(19) 0.23827(14) 0.12232(11) 0.0136(4) Uani 1 1 d . . . . .
C23 C 0.94684(19) 0.21606(13) 0.21346(11) 0.0133(4) Uani 1 1 d . . . . .
C24 C 1.0252(2) 0.19151(14) -0.01942(12) 0.0166(4) Uani 1 1 d . . . . .
H24 H 1.065645 0.143535 -0.059339 0.020 Uiso 1 1 calc R U . . .
C25 C 0.9726(2) 0.28578(15) -0.04677(12) 0.0181(4) Uani 1 1 d . . . . .
H25 H 0.976958 0.301561 -0.104740 0.022 Uiso 1 1 calc R U . . .
C26 C 0.91288(19) 0.35799(14) 0.01101(12) 0.0162(4) Uani 1 1 d . . . . .
C27 C 0.90750(19) 0.33353(14) 0.09513(12) 0.0143(4) Uani 1 1 d . . . . .
H27 H 0.867836 0.381987 0.134755 0.017 Uiso 1 1 calc R U . . .
C28 C 0.8053(2) 0.52379(14) 0.03795(13) 0.0203(4) Uani 1 1 d . . . . .
H28A H 0.774462 0.585661 0.007987 0.030 Uiso 1 1 calc R U . . .
H28B H 0.878369 0.530327 0.072621 0.030 Uiso 1 1 calc R U . . .
H28C H 0.723862 0.506499 0.073379 0.030 Uiso 1 1 calc R U . . .
O3 O 0.08885(14) 0.66442(10) 0.25371(8) 0.0197(3) Uani 1 1 d . . . . .
O4 O -0.11600(15) 0.75803(11) 0.55232(9) 0.0227(3) Uani 1 1 d . . . . .
N2 N 0.60521(16) 0.40838(11) 0.23862(10) 0.0146(3) Uani 1 1 d . . . . .
H2A H 0.681597 0.365680 0.249504 0.018 Uiso 1 1 d R U . . .
C29 C 0.6188(2) 0.49274(13) 0.27548(11) 0.0145(4) Uani 1 1 d . . . . .
C30 C 0.7399(2) 0.53321(14) 0.26738(12) 0.0161(4) Uani 1 1 d . . . . .
H30 H 0.826351 0.501261 0.237533 0.019 Uiso 1 1 calc R U . . .
C31 C 0.7302(2) 0.62135(15) 0.30413(12) 0.0189(4) Uani 1 1 d . . . . .
H31 H 0.811341 0.650142 0.299213 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6035(2) 0.66857(15) 0.34823(13) 0.0200(4) Uani 1 1 d . . . . .
H32 H 0.598649 0.729450 0.372163 0.024 Uiso 1 1 calc R U . . .
C33 C 0.4840(2) 0.62647(14) 0.35721(12) 0.0175(4) Uani 1 1 d . . . . .
H33 H 0.398008 0.658022 0.387764 0.021 Uiso 1 1 calc R U . . .
C34 C 0.4921(2) 0.53800(14) 0.32105(11) 0.0146(4) Uani 1 1 d . . . . .
C35 C 0.38083(19) 0.47593(13) 0.32073(11) 0.0136(4) Uani 1 1 d . . . . .
C36 C 0.46298(19) 0.38743(13) 0.26458(11) 0.0135(4) Uani 1 1 d . . . . .
C37 C 0.4776(2) 0.28561(14) 0.30369(13) 0.0192(4) Uani 1 1 d . . . . .
H37A H 0.534016 0.238511 0.263954 0.029 Uiso 1 1 calc R U . . .
H37B H 0.383089 0.270544 0.318347 0.029 Uiso 1 1 calc R U . . .
H37C H 0.525058 0.282036 0.354026 0.029 Uiso 1 1 calc R U . . .
C38 C 0.36899(19) 0.40593(14) 0.19125(11) 0.0141(4) Uani 1 1 d . . . . .
C39 C 0.21646(19) 0.42519(14) 0.23964(12) 0.0152(4) Uani 1 1 d . . . . .
H39A H 0.201126 0.378007 0.285952 0.018 Uiso 1 1 calc R U . . .
H39B H 0.138284 0.437626 0.204101 0.018 Uiso 1 1 calc R U . . .
C40 C 0.26264(19) 0.51856(13) 0.26523(11) 0.0132(4) Uani 1 1 d . . . . .
C41 C 0.34451(19) 0.51868(13) 0.17697(11) 0.0139(4) Uani 1 1 d . . . . .
H41A H 0.431589 0.545826 0.172650 0.017 Uiso 1 1 calc R U . . .
H41B H 0.285058 0.545032 0.132236 0.017 Uiso 1 1 calc R U . . .
C42 C 0.3144(2) 0.45248(14) 0.40869(11) 0.0164(4) Uani 1 1 d . . . . .
H42A H 0.270779 0.395020 0.407201 0.020 Uiso 1 1 calc R U . . .
H42B H 0.389782 0.435927 0.446060 0.020 Uiso 1 1 calc R U . . .
C43 C 0.20223(19) 0.53734(14) 0.44321(12) 0.0151(4) Uani 1 1 d . . . . .
C44 C 0.12210(19) 0.60505(14) 0.39216(11) 0.0142(4) Uani 1 1 d . . . . .
C45 C 0.15210(19) 0.60188(14) 0.29974(11) 0.0142(4) Uani 1 1 d . . . . .
C46 C 0.01391(19) 0.68004(14) 0.42659(12) 0.0156(4) Uani 1 1 d . . . . .
H46 H -0.040557 0.725221 0.391331 0.019 Uiso 1 1 calc R U . . .
C47 C -0.01259(19) 0.68753(14) 0.51207(12) 0.0168(4) Uani 1 1 d . . . . .
C48 C 0.0696(2) 0.62238(15) 0.56356(12) 0.0190(4) Uani 1 1 d . . . . .
H48 H 0.053189 0.628975 0.622215 0.023 Uiso 1 1 calc R U . . .
C49 C 0.1748(2) 0.54821(15) 0.52948(12) 0.0188(4) Uani 1 1 d . . . . .
H49 H 0.229435 0.503825 0.565218 0.023 Uiso 1 1 calc R U . . .
C50 C -0.2087(2) 0.82082(16) 0.50150(14) 0.0243(5) Uani 1 1 d . . . . .
H50A H -0.153166 0.857231 0.461452 0.036 Uiso 1 1 calc R U . . .
H50B H -0.278864 0.866435 0.536698 0.036 Uiso 1 1 calc R U . . .
H50C H -0.257609 0.781919 0.471442 0.036 Uiso 1 1 calc R U . . .
C51 C 0.41148(19) 0.33923(14) 0.11954(11) 0.0142(4) Uani 1 1 d . . . . .
C52 C 0.3343(2) 0.26935(14) 0.10685(12) 0.0167(4) Uani 1 1 d . . . . .
H52 H 0.254299 0.262153 0.145355 0.020 Uiso 1 1 calc R U . . .
C53 C 0.3728(2) 0.20994(15) 0.03846(13) 0.0203(4) Uani 1 1 d . . . . .
H53 H 0.318327 0.163245 0.030099 0.024 Uiso 1 1 calc R U . . .
C54 C 0.4907(2) 0.21880(16) -0.01759(13) 0.0234(4) Uani 1 1 d . . . . .
H54 H 0.517702 0.177751 -0.063936 0.028 Uiso 1 1 calc R U . . .
C55 C 0.5689(2) 0.28783(17) -0.00561(13) 0.0255(5) Uani 1 1 d . . . . .
H55 H 0.649706 0.294222 -0.043750 0.031 Uiso 1 1 calc R U . . .
C56 C 0.5289(2) 0.34763(16) 0.06235(13) 0.0223(4) Uani 1 1 d . . . . .
H56 H 0.582547 0.395093 0.069952 0.027 Uiso 1 1 calc R U . . .


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 C23 1.229(2) . ?
O2 C26 1.366(2) . ?
O2 C28 1.435(2) . ?
N1 H1 0.8801 . ?
N1 C8 1.473(2) . ?
N1 C15 1.399(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.391(3) . ?
C1 C6 1.393(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C7 1.496(2) . ?
C7 C8 1.567(3) . ?
C7 C12 1.563(2) . ?
C7 C13 1.561(2) . ?
C8 C9 1.525(2) . ?
C8 C10 1.596(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.548(2) . ?
C10 C14 1.514(2) . ?
C10 C20 1.537(2) . ?
C11 C12 1.543(2) . ?
C11 C13 1.567(2) . ?
C11 C23 1.484(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.393(3) . ?
C14 C19 1.392(3) . ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.516(3) . ?
C21 C22 1.408(3) . ?
C21 C24 1.398(3) . ?
C22 C23 1.486(3) . ?
C22 C27 1.396(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(3) . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O3 C45 1.232(2) . ?
O4 C47 1.380(2) . ?
O4 C50 1.426(2) . ?
N2 H2A 0.8799 . ?
N2 C29 1.396(2) . ?
N2 C36 1.474(2) . ?
C29 C30 1.397(3) . ?
C29 C34 1.398(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 C35 1.524(3) . ?
C35 C36 1.594(2) . ?
C35 C40 1.546(2) . ?
C35 C42 1.535(2) . ?
C36 C37 1.518(3) . ?
C36 C38 1.565(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.561(2) . ?
C38 C41 1.561(3) . ?
C38 C51 1.497(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.567(3) . ?
C40 C41 1.545(2) . ?
C40 C45 1.493(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.516(3) . ?
C43 C44 1.398(3) . ?
C43 C49 1.400(3) . ?
C44 C45 1.490(3) . ?
C44 C46 1.407(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(3) . ?
C47 C48 1.394(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.393(3) . ?
C51 C56 1.394(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(3) . ?
C56 H56 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
C26 O2 C28 116.89(15) . . ?
C8 N1 H1 113.9 . . ?
C15 N1 H1 113.8 . . ?
C15 N1 C8 109.88(15) . . ?
C2 C1 H1A 119.5 . . ?
C2 C1 C6 120.94(18) . . ?
C6 C1 H1A 119.5 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.88(19) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.73(18) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.14(19) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.91(18) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.38(17) . . ?
C1 C6 C7 121.37(17) . . ?
C5 C6 C7 120.23(16) . . ?
C6 C7 C8 119.03(15) . . ?
C6 C7 C12 122.18(15) . . ?
C6 C7 C13 120.15(15) . . ?
C12 C7 C8 101.60(14) . . ?
C13 C7 C8 101.91(14) . . ?
C13 C7 C12 85.60(13) . . ?
N1 C8 C7 111.79(14) . . ?
N1 C8 C9 110.08(15) . . ?
N1 C8 C10 104.78(14) . . ?
C7 C8 C10 99.03(13) . . ?
C9 C8 C7 113.50(15) . . ?
C9 C8 C10 117.00(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 97.91(13) . . ?
C14 C10 C8 103.07(14) . . ?
C14 C10 C11 114.76(14) . . ?
C14 C10 C20 112.25(15) . . ?
C20 C10 C8 118.45(14) . . ?
C20 C10 C11 109.74(15) . . ?
C10 C11 C13 101.76(14) . . ?
C12 C11 C10 104.75(14) . . ?
C12 C11 C13 86.08(13) . . ?
C23 C11 C10 115.12(15) . . ?
C23 C11 C12 124.03(15) . . ?
C23 C11 C13 119.92(15) . . ?
C7 C12 H12A 114.8 . . ?
C7 C12 H12B 114.8 . . ?
C11 C12 C7 82.94(13) . . ?
C11 C12 H12A 114.8 . . ?
C11 C12 H12B 114.8 . . ?
H12A C12 H12B 111.9 . . ?
C7 C13 C11 82.20(13) . . ?
C7 C13 H13A 114.9 . . ?
C7 C13 H13B 114.9 . . ?
C11 C13 H13A 114.9 . . ?
C11 C13 H13B 114.9 . . ?
H13A C13 H13B 112.0 . . ?
C15 C14 C10 109.42(15) . . ?
C19 C14 C10 130.26(17) . . ?
C19 C14 C15 120.20(17) . . ?
C14 C15 N1 112.31(16) . . ?
C16 C15 N1 126.52(17) . . ?
C16 C15 C14 121.17(17) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.29(18) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.21(19) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.13(18) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 118.99(18) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C10 C20 H20A 109.0 . . ?
C10 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C10 112.83(15) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C22 C21 C20 122.31(16) . . ?
C24 C21 C20 120.40(17) . . ?
C24 C21 C22 117.26(17) . . ?
C21 C22 C23 120.94(16) . . ?
C27 C22 C21 121.11(17) . . ?
C27 C22 C23 117.93(17) . . ?
O1 C23 C11 121.64(16) . . ?
O1 C23 C22 121.98(17) . . ?
C11 C23 C22 116.37(16) . . ?
C21 C24 H24 119.1 . . ?
C25 C24 C21 121.87(18) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.11(17) . . ?
C26 C25 H25 119.9 . . ?
O2 C26 C25 116.61(17) . . ?
O2 C26 C27 124.33(18) . . ?
C27 C26 C25 119.06(17) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.59(18) . . ?
C26 C27 H27 119.7 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C47 O4 C50 116.65(15) . . ?
C29 N2 H2A 103.7 . . ?
C29 N2 C36 110.19(15) . . ?
C36 N2 H2A 120.1 . . ?
N2 C29 C30 126.40(17) . . ?
N2 C29 C34 112.23(16) . . ?
C30 C29 C34 121.33(18) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.11(18) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.23(18) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.10(18) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.38(18) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C35 109.39(16) . . ?
C33 C34 C29 119.82(18) . . ?
C33 C34 C35 130.79(17) . . ?
C34 C35 C36 102.82(14) . . ?
C34 C35 C40 114.07(15) . . ?
C34 C35 C42 112.64(15) . . ?
C40 C35 C36 98.55(14) . . ?
C42 C35 C36 118.11(15) . . ?
C42 C35 C40 109.94(15) . . ?
N2 C36 C35 105.18(14) . . ?
N2 C36 C37 109.56(15) . . ?
N2 C36 C38 111.56(14) . . ?
C37 C36 C35 117.57(15) . . ?
C37 C36 C38 113.80(16) . . ?
C38 C36 C35 98.53(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C36 101.33(14) . . ?
C39 C38 C41 85.71(13) . . ?
C41 C38 C36 102.69(14) . . ?
C51 C38 C36 117.51(15) . . ?
C51 C38 C39 122.64(16) . . ?
C51 C38 C41 121.01(15) . . ?
C38 C39 H39A 114.9 . . ?
C38 C39 H39B 114.9 . . ?
C38 C39 C40 82.24(13) . . ?
H39A C39 H39B 112.0 . . ?
C40 C39 H39A 114.9 . . ?
C40 C39 H39B 114.9 . . ?
C35 C40 C39 102.49(14) . . ?
C41 C40 C35 103.17(14) . . ?
C41 C40 C39 86.07(13) . . ?
C45 C40 C35 115.94(15) . . ?
C45 C40 C39 119.50(15) . . ?
C45 C40 C41 124.27(16) . . ?
C38 C41 H41A 114.8 . . ?
C38 C41 H41B 114.8 . . ?
C40 C41 C38 82.93(13) . . ?
C40 C41 H41A 114.8 . . ?
C40 C41 H41B 114.8 . . ?
H41A C41 H41B 111.9 . . ?
C35 C42 H42A 109.3 . . ?
C35 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C35 111.78(15) . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C44 C43 C42 122.51(17) . . ?
C44 C43 C49 118.08(17) . . ?
C49 C43 C42 119.39(17) . . ?
C43 C44 C45 120.96(16) . . ?
C43 C44 C46 120.94(17) . . ?
C46 C44 C45 118.06(16) . . ?
O3 C45 C40 121.36(17) . . ?
O3 C45 C44 121.99(17) . . ?
C44 C45 C40 116.65(16) . . ?
C44 C46 H46 120.2 . . ?
C47 C46 C44 119.54(18) . . ?
C47 C46 H46 120.2 . . ?
O4 C47 C46 124.31(18) . . ?
O4 C47 C48 115.61(17) . . ?
C46 C47 C48 120.06(17) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.17(18) . . ?
C49 C48 H48 119.9 . . ?
C43 C49 H49 119.4 . . ?
C48 C49 C43 121.15(18) . . ?
C48 C49 H49 119.4 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C38 121.60(16) . . ?
C52 C51 C56 118.31(18) . . ?
C56 C51 C38 120.07(17) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.82(17) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.12(19) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.71(19) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.84(19) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.19(19) . . ?
C55 C56 H56 119.4 . . ?

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
O2 C26 C27 C22 179.20(17) . . . . ?
N1 C8 C10 C11 112.87(14) . . . . ?
N1 C8 C10 C14 -4.92(17) . . . . ?
N1 C8 C10 C20 -129.54(16) . . . . ?
N1 C15 C16 C17 -179.73(18) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 C6 C7 C8 -75.5(2) . . . . ?
C1 C6 C7 C12 52.9(3) . . . . ?
C1 C6 C7 C13 157.95(18) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C2 C1 C6 C7 -178.58(18) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C4 C5 C6 C7 177.68(18) . . . . ?
C5 C6 C7 C8 105.6(2) . . . . ?
C5 C6 C7 C12 -125.98(19) . . . . ?
C5 C6 C7 C13 -20.9(3) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C6 C7 C8 N1 72.9(2) . . . . ?
C6 C7 C8 C9 -52.4(2) . . . . ?
C6 C7 C8 C10 -177.14(15) . . . . ?
C6 C7 C12 C11 158.61(17) . . . . ?
C6 C7 C13 C11 -159.86(17) . . . . ?
C7 C8 C10 C11 -2.64(15) . . . . ?
C7 C8 C10 C14 -120.44(14) . . . . ?
C7 C8 C10 C20 114.95(16) . . . . ?
C8 N1 C15 C14 -7.3(2) . . . . ?
C8 N1 C15 C16 173.22(18) . . . . ?
C8 C7 C12 C11 -65.79(14) . . . . ?
C8 C7 C13 C11 66.04(14) . . . . ?
C8 C10 C11 C12 -41.95(16) . . . . ?
C8 C10 C11 C13 47.04(15) . . . . ?
C8 C10 C11 C23 178.36(14) . . . . ?
C8 C10 C14 C15 0.96(18) . . . . ?
C8 C10 C14 C19 -175.00(19) . . . . ?
C8 C10 C20 C21 -157.71(15) . . . . ?
C9 C8 C10 C11 -124.93(16) . . . . ?
C9 C8 C10 C14 117.28(17) . . . . ?
C9 C8 C10 C20 -7.3(2) . . . . ?
C10 C11 C12 C7 65.84(14) . . . . ?
C10 C11 C13 C7 -68.86(14) . . . . ?
C10 C11 C23 O1 145.55(17) . . . . ?
C10 C11 C23 C22 -35.3(2) . . . . ?
C10 C14 C15 N1 3.8(2) . . . . ?
C10 C14 C15 C16 -176.72(17) . . . . ?
C10 C14 C19 C18 175.41(18) . . . . ?
C10 C20 C21 C22 23.4(2) . . . . ?
C10 C20 C21 C24 -158.36(16) . . . . ?
C11 C10 C14 C15 -104.28(17) . . . . ?
C11 C10 C14 C19 79.8(2) . . . . ?
C11 C10 C20 C21 -46.6(2) . . . . ?
C12 C7 C8 N1 -64.49(17) . . . . ?
C12 C7 C8 C9 170.27(15) . . . . ?
C12 C7 C8 C10 45.49(15) . . . . ?
C12 C7 C13 C11 -34.90(12) . . . . ?
C12 C11 C13 C7 35.40(12) . . . . ?
C12 C11 C23 O1 14.6(3) . . . . ?
C12 C11 C23 C22 -166.26(16) . . . . ?
C13 C7 C8 N1 -152.38(14) . . . . ?
C13 C7 C8 C9 82.38(17) . . . . ?
C13 C7 C8 C10 -42.40(15) . . . . ?
C13 C7 C12 C11 35.48(13) . . . . ?
C13 C11 C12 C7 -35.29(13) . . . . ?
C13 C11 C23 O1 -92.5(2) . . . . ?
C13 C11 C23 C22 86.7(2) . . . . ?
C14 C10 C11 C12 66.44(18) . . . . ?
C14 C10 C11 C13 155.44(15) . . . . ?
C14 C10 C11 C23 -73.2(2) . . . . ?
C14 C10 C20 C21 82.31(19) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 N1 C8 C7 113.66(16) . . . . ?
C15 N1 C8 C9 -119.22(17) . . . . ?
C15 N1 C8 C10 7.38(18) . . . . ?
C15 C14 C19 C18 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C14 0.1(3) . . . . ?
C19 C14 C15 N1 -179.81(16) . . . . ?
C19 C14 C15 C16 -0.3(3) . . . . ?
C20 C10 C11 C12 -166.07(14) . . . . ?
C20 C10 C11 C13 -77.07(16) . . . . ?
C20 C10 C11 C23 54.2(2) . . . . ?
C20 C10 C14 C15 129.53(16) . . . . ?
C20 C10 C14 C19 -46.4(3) . . . . ?
C20 C21 C22 C23 -3.4(3) . . . . ?
C20 C21 C22 C27 177.92(17) . . . . ?
C20 C21 C24 C25 -178.38(17) . . . . ?
C21 C22 C23 O1 -171.75(17) . . . . ?
C21 C22 C23 C11 9.1(2) . . . . ?
C21 C22 C27 C26 0.6(3) . . . . ?
C21 C24 C25 C26 0.3(3) . . . . ?
C22 C21 C24 C25 -0.1(3) . . . . ?
C23 C11 C12 C7 -159.14(18) . . . . ?
C23 C11 C13 C7 162.82(17) . . . . ?
C23 C22 C27 C26 -178.13(16) . . . . ?
C24 C21 C22 C23 178.34(16) . . . . ?
C24 C21 C22 C27 -0.4(3) . . . . ?
C24 C25 C26 O2 -179.65(17) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C27 C22 C23 O1 7.0(3) . . . . ?
C27 C22 C23 C11 -172.17(16) . . . . ?
C28 O2 C26 C25 -178.21(16) . . . . ?
C28 O2 C26 C27 2.2(3) . . . . ?
O4 C47 C48 C49 179.14(18) . . . . ?
N2 C29 C30 C31 175.60(18) . . . . ?
N2 C29 C34 C33 -175.68(16) . . . . ?
N2 C29 C34 C35 3.9(2) . . . . ?
N2 C36 C38 C39 -155.69(14) . . . . ?
N2 C36 C38 C41 -67.58(17) . . . . ?
N2 C36 C38 C51 67.9(2) . . . . ?
C29 N2 C36 C35 3.33(18) . . . . ?
C29 N2 C36 C37 -123.92(16) . . . . ?
C29 N2 C36 C38 109.15(17) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C29 C34 C35 C36 -1.60(19) . . . . ?
C29 C34 C35 C40 -107.18(18) . . . . ?
C29 C34 C35 C42 126.60(17) . . . . ?
C30 C29 C34 C33 1.9(3) . . . . ?
C30 C29 C34 C35 -178.50(16) . . . . ?
C30 C31 C32 C33 1.1(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C32 C33 C34 C29 -0.7(3) . . . . ?
C32 C33 C34 C35 179.85(18) . . . . ?
C33 C34 C35 C36 177.91(19) . . . . ?
C33 C34 C35 C40 72.3(2) . . . . ?
C33 C34 C35 C42 -53.9(3) . . . . ?
C34 C29 C30 C31 -1.6(3) . . . . ?
C34 C35 C36 N2 -1.01(17) . . . . ?
C34 C35 C36 C37 121.20(17) . . . . ?
C34 C35 C36 C38 -116.21(14) . . . . ?
C34 C35 C40 C39 151.98(15) . . . . ?
C34 C35 C40 C41 63.14(19) . . . . ?
C34 C35 C40 C45 -76.1(2) . . . . ?
C34 C35 C42 C43 79.0(2) . . . . ?
C35 C36 C38 C39 -45.56(16) . . . . ?
C35 C36 C38 C41 42.54(16) . . . . ?
C35 C36 C38 C51 178.00(15) . . . . ?
C35 C40 C41 C38 66.73(14) . . . . ?
C35 C40 C45 O3 151.36(17) . . . . ?
C35 C40 C45 C44 -28.9(2) . . . . ?
C35 C42 C43 C44 28.8(3) . . . . ?
C35 C42 C43 C49 -152.49(18) . . . . ?
C36 N2 C29 C30 177.90(17) . . . . ?
C36 N2 C29 C34 -4.6(2) . . . . ?
C36 C35 C40 C39 43.74(16) . . . . ?
C36 C35 C40 C41 -45.10(16) . . . . ?
C36 C35 C40 C45 175.70(15) . . . . ?
C36 C35 C42 C43 -161.32(16) . . . . ?
C36 C38 C39 C40 67.25(14) . . . . ?
C36 C38 C41 C40 -65.30(14) . . . . ?
C36 C38 C51 C52 107.4(2) . . . . ?
C36 C38 C51 C56 -74.1(2) . . . . ?
C37 C36 C38 C39 79.72(18) . . . . ?
C37 C36 C38 C41 167.83(15) . . . . ?
C37 C36 C38 C51 -56.7(2) . . . . ?
C38 C39 C40 C35 -67.37(14) . . . . ?
C38 C39 C40 C41 35.26(12) . . . . ?
C38 C39 C40 C45 162.83(17) . . . . ?
C38 C51 C52 C53 178.05(18) . . . . ?
C38 C51 C56 C55 -178.78(19) . . . . ?
C39 C38 C41 C40 35.36(13) . . . . ?
C39 C38 C51 C52 -19.2(3) . . . . ?
C39 C38 C51 C56 159.25(18) . . . . ?
C39 C40 C41 C38 -35.19(12) . . . . ?
C39 C40 C45 O3 -85.2(2) . . . . ?
C39 C40 C45 C44 94.5(2) . . . . ?
C40 C35 C36 N2 116.19(15) . . . . ?
C40 C35 C36 C37 -121.60(17) . . . . ?
C40 C35 C36 C38 0.99(16) . . . . ?
C40 C35 C42 C43 -49.4(2) . . . . ?
C41 C38 C39 C40 -34.85(12) . . . . ?
C41 C38 C51 C52 -125.58(19) . . . . ?
C41 C38 C51 C56 52.9(2) . . . . ?
C41 C40 C45 O3 21.7(3) . . . . ?
C41 C40 C45 C44 -158.60(17) . . . . ?
C42 C35 C36 N2 -125.69(17) . . . . ?
C42 C35 C36 C37 -3.5(2) . . . . ?
C42 C35 C36 C38 119.11(17) . . . . ?
C42 C35 C40 C39 -80.40(17) . . . . ?
C42 C35 C40 C41 -169.24(15) . . . . ?
C42 C35 C40 C45 51.6(2) . . . . ?
C42 C43 C44 C45 -5.4(3) . . . . ?
C42 C43 C44 C46 176.72(18) . . . . ?
C42 C43 C49 C48 -177.43(18) . . . . ?
C43 C44 C45 O3 -175.32(18) . . . . ?
C43 C44 C45 C40 5.0(3) . . . . ?
C43 C44 C46 C47 0.7(3) . . . . ?
C44 C43 C49 C48 1.4(3) . . . . ?
C44 C46 C47 O4 -179.92(18) . . . . ?
C44 C46 C47 C48 1.4(3) . . . . ?
C45 C40 C41 C38 -158.58(18) . . . . ?
C45 C44 C46 C47 -177.27(17) . . . . ?
C46 C44 C45 O3 2.6(3) . . . . ?
C46 C44 C45 C40 -177.08(16) . . . . ?
C46 C47 C48 C49 -2.1(3) . . . . ?
C47 C48 C49 C43 0.7(3) . . . . ?
C49 C43 C44 C45 175.86(17) . . . . ?
C49 C43 C44 C46 -2.0(3) . . . . ?
C50 O4 C47 C46 6.0(3) . . . . ?
C50 O4 C47 C48 -175.26(18) . . . . ?
C51 C38 C39 C40 -159.29(17) . . . . ?
C51 C38 C41 C40 161.23(17) . . . . ?
C51 C52 C53 C54 1.0(3) . . . . ?
C52 C51 C56 C55 -0.2(3) . . . . ?
C52 C53 C54 C55 -0.7(3) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 C51 0.5(3) . . . . ?
C56 C51 C52 C53 -0.5(3) . . . . ?

