# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_egg125
_database_code_depnum_ccdc_archive 'CCDC 2091389'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung medical university
Taiwan
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H24 N2 O'
_chemical_formula_sum            'C29 H24 N2 O'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      302(2)
_chemical_formula_weight         416.50

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4665(6)
_cell_length_b                   26.1165(16)
_cell_length_c                   16.4629(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.526(3)
_cell_angle_gamma                90
_cell_volume                     4793.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      3.120
_cell_measurement_theta_max      24.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8715
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74511
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         27.119
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10530
_reflns_number_gt                6681
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0778P)²+1.9014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10530
_refine_ls_number_parameters     577
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1903
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.17788(13) 0.07649(5) 0.24892(9) 0.0499(3) Uani 1 1 d . . . . .
N1 N 0.07809(16) 0.01163(7) 0.30359(11) 0.0516(4) Uani 1 1 d . . . . .
N2 N 0.3648(2) 0.00824(9) 0.04322(14) 0.0789(7) Uani 1 1 d . . . . .
C1 C 0.4242(2) 0.01562(10) 0.36006(17) 0.0701(7) Uani 1 1 d . . . . .
H1B H 0.3567 0.0361 0.3557 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5301(2) 0.02969(12) 0.4136(2) 0.0891(9) Uani 1 1 d . . . . .
H2A H 0.5332 0.0594 0.4453 0.107 Uiso 1 1 calc R U . . .
C3 C 0.6302(2) 0.00086(11) 0.42084(19) 0.0764(8) Uani 1 1 d . . . . .
H3A H 0.7015 0.0107 0.4573 0.092 Uiso 1 1 calc R U . . .
C4 C 0.6261(2) -0.04230(11) 0.3747(2) 0.0799(8) Uani 1 1 d . . . . .
H4A H 0.6948 -0.0621 0.3795 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5204(2) -0.05698(10) 0.32064(17) 0.0680(7) Uani 1 1 d . . . . .
H5A H 0.5189 -0.0866 0.2890 0.082 Uiso 1 1 calc R U . . .
C6 C 0.41620(18) -0.02828(8) 0.31259(13) 0.0483(5) Uani 1 1 d . . . . .
C7 C 0.30462(18) -0.04531(8) 0.25512(13) 0.0477(5) Uani 1 1 d . . . . .
C8 C 0.2744(2) -0.09349(9) 0.23127(16) 0.0646(6) Uani 1 1 d . . . . .
H8A H 0.3202 -0.1221 0.2518 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1611(2) -0.09533(9) 0.16927(16) 0.0627(6) Uani 1 1 d . . . . .
C10 C 0.0933(3) -0.13592(11) 0.1287(2) 0.0908(9) Uani 1 1 d . . . . .
H10A H 0.1198 -0.1695 0.1392 0.109 Uiso 1 1 calc R U . . .
C11 C -0.0141(3) -0.12579(12) 0.0725(2) 0.0964(10) Uani 1 1 d . . . . .
H11A H -0.0600 -0.1528 0.0452 0.116 Uiso 1 1 calc R U . . .
C12 C -0.0538(3) -0.07632(12) 0.05646(19) 0.0877(9) Uani 1 1 d . . . . .
H12A H -0.1259 -0.0702 0.0180 0.105 Uiso 1 1 calc R U . . .
C13 C 0.0131(2) -0.03505(10) 0.09736(15) 0.0656(6) Uani 1 1 d . . . . .
H13A H -0.0140 -0.0016 0.0872 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1197(2) -0.04540(8) 0.15270(13) 0.0508(5) Uani 1 1 d . . . . .
C15 C 0.20799(18) -0.00864(7) 0.20676(12) 0.0433(4) Uani 1 1 d . . . . .
C16 C 0.14732(17) 0.02531(7) 0.25996(12) 0.0421(4) Uani 1 1 d . . . . .
C17 C 0.23963(17) 0.07878(8) 0.18656(12) 0.0445(4) Uani 1 1 d . . . . .
C18 C 0.25948(17) 0.03203(7) 0.15903(12) 0.0435(4) Uani 1 1 d . . . . .
C19 C 0.0177(2) 0.04787(9) 0.35019(15) 0.0575(6) Uani 1 1 d . . . . .
C20 C -0.0727(4) 0.01600(15) 0.3815(3) 0.152(2) Uani 1 1 d . . . . .
H20A H -0.1150 0.0374 0.4124 0.228 Uiso 1 1 calc R U . . .
H20B H -0.1286 0.0011 0.3349 0.228 Uiso 1 1 calc R U . . .
H20C H -0.0318 -0.0107 0.4172 0.228 Uiso 1 1 calc R U . . .
C21 C 0.1074(3) 0.07141(13) 0.42071(18) 0.0854(9) Uani 1 1 d . . . . .
H21A H 0.0675 0.0947 0.4503 0.128 Uiso 1 1 calc R U . . .
H21B H 0.1460 0.0450 0.4580 0.128 Uiso 1 1 calc R U . . .
H21C H 0.1663 0.0897 0.3992 0.128 Uiso 1 1 calc R U . . .
C22 C -0.0498(3) 0.09018(16) 0.2943(2) 0.1143(13) Uani 1 1 d . . . . .
H22A H -0.0872 0.1126 0.3269 0.171 Uiso 1 1 calc R U . . .
H22B H 0.0054 0.1094 0.2705 0.171 Uiso 1 1 calc R U . . .
H22C H -0.1101 0.0752 0.2503 0.171 Uiso 1 1 calc R U . . .
C23 C 0.27023(18) 0.13100(8) 0.16656(13) 0.0481(5) Uani 1 1 d . . . . .
C24 C 0.2556(3) 0.17066(9) 0.21835(17) 0.0736(7) Uani 1 1 d . . . . .
H24A H 0.2270 0.1639 0.2656 0.088 Uiso 1 1 calc R U . . .
C25 C 0.2829(3) 0.22028(10) 0.2010(2) 0.0898(9) Uani 1 1 d . . . . .
H25A H 0.2739 0.2467 0.2370 0.108 Uiso 1 1 calc R U . . .
C26 C 0.3231(3) 0.23074(10) 0.1312(2) 0.0823(8) Uani 1 1 d . . . . .
H26A H 0.3403 0.2643 0.1191 0.099 Uiso 1 1 calc R U . . .
C27 C 0.3382(3) 0.19179(10) 0.07890(19) 0.0788(8) Uani 1 1 d . . . . .
H27A H 0.3655 0.1991 0.0312 0.095 Uiso 1 1 calc R U . . .
C28 C 0.3133(2) 0.14185(9) 0.09629(16) 0.0630(6) Uani 1 1 d . . . . .
H28A H 0.3254 0.1155 0.0611 0.076 Uiso 1 1 calc R U . . .
C29 C 0.31922(19) 0.01959(8) 0.09531(13) 0.0509(5) Uani 1 1 d . . . . .
O2 O 0.73797(15) 0.73848(5) 0.38113(10) 0.0611(4) Uani 1 1 d . . . . .
N3 N 0.66706(18) 0.81958(7) 0.40866(13) 0.0614(5) Uani 1 1 d . . . . .
N4 N 0.9288(3) 0.74894(11) 0.15424(18) 0.1039(9) Uani 1 1 d . . . . .
C30 C 0.9934(2) 0.81558(9) 0.45262(15) 0.0603(6) Uani 1 1 d . . . . .
H30A H 0.9309 0.7937 0.4564 0.072 Uiso 1 1 calc R U . . .
C31 C 1.0962(3) 0.81576(12) 0.51521(17) 0.0773(8) Uani 1 1 d . . . . .
H31A H 1.1019 0.7940 0.5608 0.093 Uiso 1 1 calc R U . . .
C32 C 1.1896(3) 0.84699(14) 0.5120(2) 0.0903(9) Uani 1 1 d . . . . .
H32A H 1.2589 0.8466 0.5547 0.108 Uiso 1 1 calc R U . . .
C33 C 1.1805(3) 0.87893(13) 0.4453(2) 0.0919(9) Uani 1 1 d . . . . .
H33A H 1.2441 0.9005 0.4428 0.110 Uiso 1 1 calc R U . . .
C34 C 1.0791(3) 0.87961(10) 0.38188(19) 0.0757(7) Uani 1 1 d . . . . .
H34A H 1.0751 0.9016 0.3369 0.091 Uiso 1 1 calc R U . . .
C35 C 0.9811(2) 0.84771(8) 0.38343(14) 0.0543(5) Uani 1 1 d . U . . .
C36 C 0.8714(2) 0.85010(8) 0.31532(13) 0.0516(5) Uani 1 1 d . U . . .
C37 C 0.8424(3) 0.88730(9) 0.25902(16) 0.0656(6) Uani 1 1 d . . . . .
H37A H 0.8894 0.9160 0.2566 0.079 Uiso 1 1 calc R U . . .
C38 C 0.7266(3) 0.87693(9) 0.20137(15) 0.0665(7) Uani 1 1 d . . . . .
C39 C 0.6596(3) 0.90464(12) 0.13545(19) 0.0886(9) Uani 1 1 d . . . . .
H39A H 0.6885 0.9355 0.1199 0.106 Uiso 1 1 calc R U . . .
C40 C 0.5505(4) 0.88654(16) 0.0930(2) 0.1031(12) Uani 1 1 d . . . . .
H40A H 0.5047 0.9055 0.0492 0.124 Uiso 1 1 calc R U . . .
C41 C 0.5075(3) 0.84034(18) 0.1146(2) 0.1032(11) Uani 1 1 d . . . . .
H41A H 0.4333 0.8283 0.0851 0.124 Uiso 1 1 calc R U . . .
C42 C 0.5762(3) 0.81119(12) 0.18123(18) 0.0810(8) Uani 1 1 d . . . . .
H42A H 0.5487 0.7799 0.1962 0.097 Uiso 1 1 calc R U . . .
C43 C 0.6844(2) 0.83057(9) 0.22291(14) 0.0586(6) Uani 1 1 d . . . . .
C44 C 0.7761(2) 0.80776(8) 0.29649(13) 0.0508(5) Uani 1 1 d . . . . .
C45 C 0.72063(19) 0.79153(8) 0.36845(14) 0.0512(5) Uani 1 1 d . . . . .
C46 C 0.7987(2) 0.71954(8) 0.32452(14) 0.0528(5) Uani 1 1 d . . . . .
C47 C 0.8253(2) 0.75647(8) 0.27522(14) 0.0517(5) Uani 1 1 d . . . . .
C48 C 0.6099(2) 0.80078(10) 0.47536(17) 0.0703(7) Uani 1 1 d . . . . .
C49 C 0.5595(3) 0.84803(14) 0.5092(2) 0.1081(12) Uani 1 1 d . . . . .
H49A H 0.5213 0.8381 0.5528 0.162 Uiso 1 1 calc R U . . .
H49B H 0.6236 0.8715 0.5312 0.162 Uiso 1 1 calc R U . . .
H49C H 0.5020 0.8643 0.4650 0.162 Uiso 1 1 calc R U . . .
C50 C 0.7010(3) 0.77611(15) 0.5457(2) 0.1018(11) Uani 1 1 d . . . . .
H50A H 0.6618 0.7644 0.5878 0.153 Uiso 1 1 calc R U . . .
H50B H 0.7375 0.7476 0.5244 0.153 Uiso 1 1 calc R U . . .
H50C H 0.7615 0.8007 0.5696 0.153 Uiso 1 1 calc R U . . .
C51 C 0.5099(4) 0.76385(17) 0.4389(3) 0.1224(14) Uani 1 1 d . . . . .
H51A H 0.4735 0.7519 0.4823 0.184 Uiso 1 1 calc R U . . .
H51B H 0.4507 0.7809 0.3967 0.184 Uiso 1 1 calc R U . . .
H51C H 0.5419 0.7353 0.4146 0.184 Uiso 1 1 calc R U . . .
C52 C 0.8210(2) 0.66417(8) 0.33129(16) 0.0625(6) Uani 1 1 d . . . . .
C53 C 0.7804(3) 0.63651(10) 0.39165(18) 0.0875(9) Uani 1 1 d . . . . .
H53A H 0.7393 0.6531 0.4264 0.105 Uiso 1 1 calc R U . . .
C54 C 0.8011(4) 0.58471(13) 0.3999(3) 0.1204(16) Uani 1 1 d . . . . .
H54A H 0.7733 0.5663 0.4399 0.145 Uiso 1 1 calc R U . . .
C55 C 0.8625(4) 0.56025(13) 0.3494(4) 0.1276(19) Uani 1 1 d . . . . .
H55A H 0.8775 0.5253 0.3559 0.153 Uiso 1 1 calc R U . . .
C56 C 0.9017(3) 0.58655(13) 0.2899(3) 0.1180(15) Uani 1 1 d . . . . .
H56A H 0.9424 0.5694 0.2554 0.142 Uiso 1 1 calc R U . . .
C57 C 0.8814(3) 0.63912(10) 0.2800(2) 0.0879(9) Uani 1 1 d . . . . .
H57A H 0.9085 0.6570 0.2392 0.105 Uiso 1 1 calc R U . . .
C58 C 0.8833(2) 0.75141(9) 0.20848(17) 0.0667(6) 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 C17 1.378(2) . ?
O1 C16 1.404(2) . ?
N1 C16 1.241(2) . ?
N1 C19 1.487(3) . ?
N2 C29 1.143(3) . ?
C1 C6 1.379(3) . ?
C1 C2 1.374(4) . ?
C1 H1B 0.9300 . ?
C2 C3 1.354(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.353(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.390(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.471(3) . ?
C7 C8 1.339(3) . ?
C7 C15 1.538(3) . ?
C8 C9 1.454(3) . ?
C8 H8A 0.9300 . ?
C9 C14 1.393(3) . ?
C9 C10 1.390(4) . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.375(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.401(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.369(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.522(3) . ?
C15 C18 1.520(3) . ?
C15 C16 1.524(3) . ?
C17 C18 1.340(3) . ?
C17 C23 1.465(3) . ?
C18 C29 1.418(3) . ?
C19 C21 1.491(4) . ?
C19 C20 1.511(4) . ?
C19 C22 1.528(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.377(3) . ?
C23 C28 1.389(3) . ?
C24 C25 1.379(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.361(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.369(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.380(3) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
O2 C46 1.379(3) . ?
O2 C45 1.408(2) . ?
N3 C45 1.242(3) . ?
N3 C48 1.488(3) . ?
N4 C58 1.137(3) . ?
C30 C31 1.372(4) . ?
C30 C35 1.395(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.357(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.364(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.369(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.404(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.478(3) . ?
C36 C37 1.330(3) . ?
C36 C44 1.534(3) . ?
C37 C38 1.466(4) . ?
C37 H37A 0.9300 . ?
C38 C39 1.379(4) . ?
C38 C43 1.381(4) . ?
C39 C40 1.367(5) . ?
C39 H39A 0.9300 . ?
C40 C41 1.380(5) . ?
C40 H40A 0.9300 . ?
C41 C42 1.414(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.366(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.528(3) . ?
C44 C47 1.526(3) . ?
C44 C45 1.530(3) . ?
C46 C47 1.341(3) . ?
C46 C52 1.468(3) . ?
C47 C58 1.417(3) . ?
C48 C50 1.510(4) . ?
C48 C51 1.511(4) . ?
C48 C49 1.522(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.394(4) . ?
C52 C57 1.377(4) . ?
C53 C54 1.375(4) . ?
C53 H53A 0.9300 . ?
C54 C55 1.367(6) . ?
C54 H54A 0.9300 . ?
C55 C56 1.356(6) . ?
C55 H55A 0.9300 . ?
C56 C57 1.396(4) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C16 108.97(14) . . ?
C16 N1 C19 123.57(18) . . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 H1B 119.4 . . ?
C2 C1 H1B 119.4 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C1 C6 C5 116.9(2) . . ?
C1 C6 C7 123.28(19) . . ?
C5 C6 C7 119.8(2) . . ?
C8 C7 C6 126.8(2) . . ?
C8 C7 C15 109.13(19) . . ?
C6 C7 C15 123.89(17) . . ?
C7 C8 C9 111.4(2) . . ?
C7 C8 H8A 124.3 . . ?
C9 C8 H8A 124.3 . . ?
C14 C9 C10 119.6(2) . . ?
C14 C9 C8 108.33(19) . . ?
C10 C9 C8 132.1(2) . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 H13A 120.9 . . ?
C12 C13 H13A 120.9 . . ?
C13 C14 C9 121.7(2) . . ?
C13 C14 C15 129.2(2) . . ?
C9 C14 C15 109.04(19) . . ?
C18 C15 C14 115.09(16) . . ?
C18 C15 C16 100.09(15) . . ?
C14 C15 C16 111.85(16) . . ?
C18 C15 C7 112.50(16) . . ?
C14 C15 C7 102.13(16) . . ?
C16 C15 C7 115.80(16) . . ?
N1 C16 O1 124.17(18) . . ?
N1 C16 C15 127.21(18) . . ?
O1 C16 C15 108.55(15) . . ?
C18 C17 O1 111.71(16) . . ?
C18 C17 C23 134.71(18) . . ?
O1 C17 C23 113.57(17) . . ?
C17 C18 C29 127.48(18) . . ?
C17 C18 C15 110.15(17) . . ?
C29 C18 C15 122.37(17) . . ?
N1 C19 C21 110.16(19) . . ?
N1 C19 C20 105.3(2) . . ?
C21 C19 C20 111.4(3) . . ?
N1 C19 C22 112.4(2) . . ?
C21 C19 C22 109.3(3) . . ?
C20 C19 C22 108.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.7(2) . . ?
C24 C23 C17 119.41(19) . . ?
C28 C23 C17 121.85(19) . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 119.9(2) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C23 119.8(2) . . ?
C27 C28 H28A 120.1 . . ?
C23 C28 H28A 120.1 . . ?
N2 C29 C18 177.8(2) . . ?
C46 O2 C45 109.20(16) . . ?
C45 N3 C48 123.9(2) . . ?
C31 C30 C35 121.1(2) . . ?
C31 C30 H30A 119.5 . . ?
C35 C30 H30A 119.5 . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
C31 C32 C33 119.1(3) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 121.3(3) . . ?
C33 C34 H34A 119.4 . . ?
C35 C34 H34A 119.4 . . ?
C30 C35 C34 116.3(2) . . ?
C30 C35 C36 123.4(2) . . ?
C34 C35 C36 120.3(2) . . ?
C37 C36 C35 126.1(2) . . ?
C37 C36 C44 109.6(2) . . ?
C35 C36 C44 124.23(18) . . ?
C36 C37 C38 110.9(2) . . ?
C36 C37 H37A 124.5 . . ?
C38 C37 H37A 124.5 . . ?
C39 C38 C43 119.8(3) . . ?
C39 C38 C37 131.8(3) . . ?
C43 C38 C37 108.4(2) . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C43 C42 C41 117.8(3) . . ?
C43 C42 H42A 121.1 . . ?
C41 C42 H42A 121.1 . . ?
C42 C43 C38 121.8(2) . . ?
C42 C43 C44 129.0(2) . . ?
C38 C43 C44 109.1(2) . . ?
C47 C44 C43 112.55(18) . . ?
C47 C44 C45 100.22(17) . . ?
C43 C44 C45 112.82(18) . . ?
C47 C44 C36 113.30(17) . . ?
C43 C44 C36 101.83(18) . . ?
C45 C44 C36 116.66(18) . . ?
N3 C45 O2 124.86(19) . . ?
N3 C45 C44 126.61(19) . . ?
O2 C45 C44 108.52(17) . . ?
C47 C46 O2 111.92(18) . . ?
C47 C46 C52 134.0(2) . . ?
O2 C46 C52 114.1(2) . . ?
C46 C47 C58 128.1(2) . . ?
C46 C47 C44 110.13(19) . . ?
C58 C47 C44 121.7(2) . . ?
N3 C48 C50 111.2(2) . . ?
N3 C48 C51 110.0(2) . . ?
C50 C48 C51 110.9(3) . . ?
N3 C48 C49 105.9(2) . . ?
C50 C48 C49 108.6(3) . . ?
C51 C48 C49 110.2(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 119.4(2) . . ?
C53 C52 C46 118.9(2) . . ?
C57 C52 C46 121.7(3) . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C55 C54 C53 120.1(4) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C56 C57 120.6(4) . . ?
C55 C56 H56A 119.7 . . ?
C57 C56 H56A 119.7 . . ?
C56 C57 C52 119.3(4) . . ?
C56 C57 H57A 120.3 . . ?
C52 C57 H57A 120.3 . . ?
N4 C58 C47 177.8(3) . . ?

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
C6 C1 C2 C3 0.5(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C1 C6 C7 C8 -153.2(3) . . . . ?
C5 C6 C7 C8 27.0(3) . . . . ?
C1 C6 C7 C15 32.4(3) . . . . ?
C5 C6 C7 C15 -147.4(2) . . . . ?
C6 C7 C8 C9 -175.9(2) . . . . ?
C15 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C14 1.1(3) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C8 C9 C10 C11 179.0(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 C9 -0.6(4) . . . . ?
C12 C13 C14 C15 -178.3(2) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C8 C9 C14 C13 -179.0(2) . . . . ?
C10 C9 C14 C15 178.3(2) . . . . ?
C8 C9 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C18 -59.5(3) . . . . ?
C9 C14 C15 C18 122.6(2) . . . . ?
C13 C14 C15 C16 53.9(3) . . . . ?
C9 C14 C15 C16 -124.1(2) . . . . ?
C13 C14 C15 C7 178.3(2) . . . . ?
C9 C14 C15 C7 0.4(2) . . . . ?
C8 C7 C15 C18 -123.7(2) . . . . ?
C6 C7 C15 C18 51.6(2) . . . . ?
C8 C7 C15 C14 0.3(2) . . . . ?
C6 C7 C15 C14 175.53(18) . . . . ?
C8 C7 C15 C16 122.0(2) . . . . ?
C6 C7 C15 C16 -62.7(2) . . . . ?
C19 N1 C16 O1 0.1(3) . . . . ?
C19 N1 C16 C15 -176.66(19) . . . . ?
C17 O1 C16 N1 -170.06(19) . . . . ?
C17 O1 C16 C15 7.2(2) . . . . ?
C18 C15 C16 N1 170.2(2) . . . . ?
C14 C15 C16 N1 47.8(3) . . . . ?
C7 C15 C16 N1 -68.6(3) . . . . ?
C18 C15 C16 O1 -6.99(19) . . . . ?
C14 C15 C16 O1 -129.36(17) . . . . ?
C7 C15 C16 O1 114.19(18) . . . . ?
C16 O1 C17 C18 -4.2(2) . . . . ?
C16 O1 C17 C23 176.78(16) . . . . ?
O1 C17 C18 C29 179.55(19) . . . . ?
C23 C17 C18 C29 -1.7(4) . . . . ?
O1 C17 C18 C15 -0.6(2) . . . . ?
C23 C17 C18 C15 178.1(2) . . . . ?
C14 C15 C18 C17 124.67(19) . . . . ?
C16 C15 C18 C17 4.6(2) . . . . ?
C7 C15 C18 C17 -118.89(19) . . . . ?
C14 C15 C18 C29 -55.5(3) . . . . ?
C16 C15 C18 C29 -175.53(18) . . . . ?
C7 C15 C18 C29 61.0(2) . . . . ?
C16 N1 C19 C21 -69.3(3) . . . . ?
C16 N1 C19 C20 170.5(3) . . . . ?
C16 N1 C19 C22 52.9(3) . . . . ?
C18 C17 C23 C24 -167.5(3) . . . . ?
O1 C17 C23 C24 11.2(3) . . . . ?
C18 C17 C23 C28 12.8(4) . . . . ?
O1 C17 C23 C28 -168.53(19) . . . . ?
C28 C23 C24 C25 0.1(4) . . . . ?
C17 C23 C24 C25 -179.6(3) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C23 1.3(4) . . . . ?
C24 C23 C28 C27 -1.3(4) . . . . ?
C17 C23 C28 C27 178.4(2) . . . . ?
C35 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C31 C30 C35 C34 0.1(3) . . . . ?
C31 C30 C35 C36 -178.3(2) . . . . ?
C33 C34 C35 C30 -0.1(4) . . . . ?
C33 C34 C35 C36 178.4(2) . . . . ?
C30 C35 C36 C37 163.0(2) . . . . ?
C34 C35 C36 C37 -15.4(3) . . . . ?
C30 C35 C36 C44 -20.5(3) . . . . ?
C34 C35 C36 C44 161.1(2) . . . . ?
C35 C36 C37 C38 -179.66(19) . . . . ?
C44 C36 C37 C38 3.4(3) . . . . ?
C36 C37 C38 C39 178.0(3) . . . . ?
C36 C37 C38 C43 -1.2(3) . . . . ?
C43 C38 C39 C40 1.4(4) . . . . ?
C37 C38 C39 C40 -177.7(3) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
C41 C42 C43 C38 -0.1(4) . . . . ?
C41 C42 C43 C44 179.9(2) . . . . ?
C39 C38 C43 C42 -0.8(4) . . . . ?
C37 C38 C43 C42 178.5(2) . . . . ?
C39 C38 C43 C44 179.2(2) . . . . ?
C37 C38 C43 C44 -1.5(2) . . . . ?
C42 C43 C44 C47 61.6(3) . . . . ?
C38 C43 C44 C47 -118.4(2) . . . . ?
C42 C43 C44 C45 -50.9(3) . . . . ?
C38 C43 C44 C45 129.1(2) . . . . ?
C42 C43 C44 C36 -176.8(2) . . . . ?
C38 C43 C44 C36 3.3(2) . . . . ?
C37 C36 C44 C47 117.1(2) . . . . ?
C35 C36 C44 C47 -59.9(3) . . . . ?
C37 C36 C44 C43 -4.0(2) . . . . ?
C35 C36 C44 C43 178.95(18) . . . . ?
C37 C36 C44 C45 -127.3(2) . . . . ?
C35 C36 C44 C45 55.7(3) . . . . ?
C48 N3 C45 O2 -1.7(4) . . . . ?
C48 N3 C45 C44 176.9(2) . . . . ?
C46 O2 C45 N3 178.8(2) . . . . ?
C46 O2 C45 C44 0.0(2) . . . . ?
C47 C44 C45 N3 -179.6(2) . . . . ?
C43 C44 C45 N3 -59.7(3) . . . . ?
C36 C44 C45 N3 57.7(3) . . . . ?
C47 C44 C45 O2 -0.8(2) . . . . ?
C43 C44 C45 O2 119.1(2) . . . . ?
C36 C44 C45 O2 -123.49(19) . . . . ?
C45 O2 C46 C47 1.0(3) . . . . ?
C45 O2 C46 C52 -179.40(18) . . . . ?
O2 C46 C47 C58 -177.7(2) . . . . ?
C52 C46 C47 C58 2.8(4) . . . . ?
O2 C46 C47 C44 -1.5(3) . . . . ?
C52 C46 C47 C44 178.9(2) . . . . ?
C43 C44 C47 C46 -118.7(2) . . . . ?
C45 C44 C47 C46 1.4(2) . . . . ?
C36 C44 C47 C46 126.4(2) . . . . ?
C43 C44 C47 C58 57.8(3) . . . . ?
C45 C44 C47 C58 177.9(2) . . . . ?
C36 C44 C47 C58 -57.1(3) . . . . ?
C45 N3 C48 C50 60.3(3) . . . . ?
C45 N3 C48 C51 -63.0(4) . . . . ?
C45 N3 C48 C49 178.0(3) . . . . ?
C47 C46 C52 C53 179.6(3) . . . . ?
O2 C46 C52 C53 0.1(3) . . . . ?
C47 C46 C52 C57 0.1(4) . . . . ?
O2 C46 C52 C57 -179.4(2) . . . . ?
C57 C52 C53 C54 0.2(4) . . . . ?
C46 C52 C53 C54 -179.3(3) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C53 C54 C55 C56 -1.1(6) . . . . ?
C54 C55 C56 C57 0.9(6) . . . . ?
C55 C56 C57 C52 -0.1(5) . . . . ?
C53 C52 C57 C56 -0.5(4) . . . . ?
C46 C52 C57 C56 179.1(3) . . . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.033

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_h-m   P2(1)/n
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_k10908-jjw-a
_database_code_depnum_ccdc_archive 'CCDC 2091394'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University, Kaohsiung
Taiwan
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_audit_creation_date             2020-08-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N2 O'
_chemical_formula_sum            'C30 H27 N2 O'
_chemical_formula_weight         431.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H26 N2 O1'
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.7570(4)
_cell_length_b                   15.0949(4)
_cell_length_c                   18.0269(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4831.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12826
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9270
_cell_measurement_theta_min      2.1000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.076
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  38.00   0.50   88.03    --   10.60 -82.00  60.00  234
  2  ω    -15.00 100.00   0.50   88.03    --   10.60  77.00 -60.00  230
  3  ω    -41.00  79.00   0.50   88.03    --  -10.90  57.00 -60.00  240
  4  ω    -88.00   6.00   0.50   88.03    --  -10.90 -77.00  90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014906000
_diffrn_orient_matrix_UB_12      0.0435913000
_diffrn_orient_matrix_UB_13      -0.0144712000
_diffrn_orient_matrix_UB_21      0.0138532000
_diffrn_orient_matrix_UB_22      -0.0168811000
_diffrn_orient_matrix_UB_23      -0.0341041000
_diffrn_orient_matrix_UB_31      -0.0374901000
_diffrn_orient_matrix_UB_32      -0.0043709000
_diffrn_orient_matrix_UB_33      -0.0132040000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3856
_reflns_number_total             5093
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0020(4)
_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   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+1.7905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C19(H19), C20(H20),
 C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.48784(6) 0.41956(7) 0.19689(6) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.37362(8) 0.38058(9) 0.25502(7) 0.0216(3) Uani 1 1 d . . . . .
H1 H 0.346560 0.383305 0.294517 0.026 Uiso 1 1 calc R U . . .
N2 N 0.65744(8) 0.52764(10) 0.38191(8) 0.0276(4) Uani 1 1 d . . . . .
C1 C 0.43671(9) 0.41500(10) 0.25711(9) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.47381(8) 0.45672(10) 0.32479(9) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.55316(8) 0.47033(10) 0.29540(8) 0.0178(3) Uani 1 1 d . . . . .
C4 C 0.55544(8) 0.45221(10) 0.22264(9) 0.0177(3) Uani 1 1 d . . . . .
C5 C 0.34100(9) 0.33503(12) 0.18982(10) 0.0257(4) Uani 1 1 d . . . . .
C6 C 0.38963(11) 0.25484(13) 0.17027(12) 0.0380(5) Uani 1 1 d . . . . .
H6A H 0.437223 0.274636 0.151220 0.057 Uiso 1 1 calc R U . . .
H6B H 0.364472 0.219793 0.133379 0.057 Uiso 1 1 calc R U . . .
H6C H 0.397733 0.219697 0.213935 0.057 Uiso 1 1 calc R U . . .
C7 C 0.33384(11) 0.39814(13) 0.12423(10) 0.0362(5) Uani 1 1 d . . . . .
H7A H 0.306190 0.449810 0.139143 0.054 Uiso 1 1 calc R U . . .
H7B H 0.307688 0.369046 0.084491 0.054 Uiso 1 1 calc R U . . .
H7C H 0.383118 0.415332 0.107725 0.054 Uiso 1 1 calc R U . . .
C8 C 0.26295(10) 0.30380(14) 0.21369(12) 0.0414(5) Uani 1 1 d . . . . .
H8A H 0.267530 0.265309 0.255847 0.062 Uiso 1 1 calc R U . . .
H8B H 0.239566 0.272309 0.173571 0.062 Uiso 1 1 calc R U . . .
H8C H 0.232656 0.354136 0.226688 0.062 Uiso 1 1 calc R U . . .
C9 C 0.44012(8) 0.54492(10) 0.34920(9) 0.0177(3) Uani 1 1 d . . . . .
C10 C 0.43136(9) 0.62232(11) 0.30933(9) 0.0239(4) Uani 1 1 d . . . . .
H10 H 0.446347 0.625917 0.259993 0.029 Uiso 1 1 calc R U . . .
C11 C 0.39939(10) 0.69487(11) 0.34521(10) 0.0270(4) Uani 1 1 d . . . . .
H11 H 0.391702 0.747251 0.319136 0.032 Uiso 1 1 calc R U . . .
C12 C 0.37893(10) 0.69000(11) 0.41914(10) 0.0259(4) Uani 1 1 d . . . . .
H12 H 0.358066 0.739352 0.442194 0.031 Uiso 1 1 calc R U . . .
C13 C 0.38910(9) 0.61241(11) 0.45947(9) 0.0220(4) Uani 1 1 d . . . . .
H13 H 0.375807 0.609540 0.509312 0.026 Uiso 1 1 calc R U . . .
C14 C 0.41955(9) 0.53932(10) 0.42363(8) 0.0181(3) Uani 1 1 d . . . . .
C15 C 0.43476(9) 0.44914(11) 0.44914(9) 0.0196(4) Uani 1 1 d . . . . .
H15 H 0.424958 0.428589 0.496810 0.023 Uiso 1 1 calc R U . . .
C16 C 0.46465(8) 0.40014(10) 0.39478(8) 0.0180(3) Uani 1 1 d . . . . .
C17 C 0.48247(9) 0.30446(11) 0.39722(8) 0.0196(3) Uani 1 1 d . . . . .
C18 C 0.42767(9) 0.24274(11) 0.42015(9) 0.0231(4) Uani 1 1 d . . . . .
C19 C 0.44858(10) 0.15374(11) 0.42459(10) 0.0282(4) Uani 1 1 d . . . . .
H19 H 0.413153 0.112286 0.440046 0.034 Uiso 1 1 calc R U . . .
C20 C 0.52023(10) 0.12540(11) 0.40675(10) 0.0285(4) Uani 1 1 d . . . . .
H20 H 0.532737 0.065780 0.410940 0.034 Uiso 1 1 calc R U . . .
C21 C 0.57342(10) 0.18591(11) 0.38260(9) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.621574 0.167166 0.369752 0.031 Uiso 1 1 calc R U . . .
C22 C 0.55424(9) 0.27461(11) 0.37775(9) 0.0218(4) Uani 1 1 d . . . . .
H22 H 0.589890 0.315165 0.361175 0.026 Uiso 1 1 calc R U . . .
C23 C 0.34742(10) 0.26859(12) 0.43739(11) 0.0315(4) Uani 1 1 d . . . . .
H23A H 0.344809 0.292517 0.486662 0.047 Uiso 1 1 calc R U . . .
H23B H 0.315647 0.217288 0.434037 0.047 Uiso 1 1 calc R U . . .
H23C H 0.330783 0.312388 0.402431 0.047 Uiso 1 1 calc R U . . .
C24 C 0.61201(9) 0.50318(11) 0.34155(9) 0.0197(4) Uani 1 1 d . . . . .
C25 C 0.61432(9) 0.46188(10) 0.16661(8) 0.0190(3) Uani 1 1 d . . . . .
C26 C 0.67936(9) 0.51059(12) 0.18189(9) 0.0253(4) Uani 1 1 d . . . . .
H26 H 0.685504 0.536639 0.228244 0.030 Uiso 1 1 calc R U . . .
C27 C 0.73462(10) 0.52031(12) 0.12857(9) 0.0288(4) Uani 1 1 d . . . . .
H27 H 0.777800 0.552790 0.139199 0.035 Uiso 1 1 calc R U . . .
C28 C 0.72595(9) 0.48186(12) 0.05938(9) 0.0259(4) Uani 1 1 d . . . . .
H28 H 0.763400 0.488116 0.023696 0.031 Uiso 1 1 calc R U . . .
C29 C 0.66156(9) 0.43419(11) 0.04345(9) 0.0245(4) Uani 1 1 d . . . . .
H29 H 0.655625 0.408698 -0.003150 0.029 Uiso 1 1 calc R U . . .
C30 C 0.60567(9) 0.42413(11) 0.09658(9) 0.0215(4) Uani 1 1 d . . . . .
H30 H 0.562364 0.392134 0.085441 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.4169(18) . ?
O1 C4 1.3782(18) . ?
N1 H1 0.8600 . ?
N1 C1 1.235(2) . ?
N1 C5 1.480(2) . ?
N2 C24 1.147(2) . ?
C1 C2 1.523(2) . ?
C2 C3 1.519(2) . ?
C2 C9 1.524(2) . ?
C2 C16 1.532(2) . ?
C3 C4 1.340(2) . ?
C3 C24 1.425(2) . ?
C4 C25 1.461(2) . ?
C5 C6 1.528(3) . ?
C5 C7 1.524(3) . ?
C5 C8 1.526(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.381(2) . ?
C9 C14 1.393(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(2) . ?
C14 C15 1.462(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.338(2) . ?
C16 C17 1.479(2) . ?
C17 C18 1.409(2) . ?
C17 C22 1.397(2) . ?
C18 C19 1.396(2) . ?
C18 C23 1.510(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(2) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.396(2) . ?
C25 C30 1.394(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(2) . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C1 108.51(11) . . ?
C1 N1 H1 117.5 . . ?
C1 N1 C5 125.07(14) . . ?
C5 N1 H1 117.5 . . ?
O1 C1 C2 108.45(12) . . ?
N1 C1 O1 125.31(14) . . ?
N1 C1 C2 126.20(14) . . ?
C1 C2 C9 115.00(13) . . ?
C1 C2 C16 112.53(12) . . ?
C3 C2 C1 100.24(12) . . ?
C3 C2 C9 110.27(12) . . ?
C3 C2 C16 117.45(13) . . ?
C9 C2 C16 101.98(12) . . ?
C4 C3 C2 109.98(13) . . ?
C4 C3 C24 128.33(14) . . ?
C24 C3 C2 121.58(13) . . ?
O1 C4 C25 115.23(13) . . ?
C3 C4 O1 112.10(13) . . ?
C3 C4 C25 132.66(15) . . ?
N1 C5 C6 109.28(14) . . ?
N1 C5 C7 111.01(14) . . ?
N1 C5 C8 105.96(14) . . ?
C7 C5 C6 111.32(16) . . ?
C7 C5 C8 109.64(15) . . ?
C8 C5 C6 109.49(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C2 129.28(14) . . ?
C10 C9 C14 121.54(15) . . ?
C14 C9 C2 109.14(13) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.01(16) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.85(16) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.96(16) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.47(15) . . ?
C14 C13 H13 120.8 . . ?
C9 C14 C15 108.12(14) . . ?
C13 C14 C9 120.15(15) . . ?
C13 C14 C15 131.72(15) . . ?
C14 C15 H15 124.5 . . ?
C16 C15 C14 110.96(14) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 C2 109.70(14) . . ?
C15 C16 C17 127.09(15) . . ?
C17 C16 C2 123.09(13) . . ?
C18 C17 C16 120.44(14) . . ?
C22 C17 C16 120.19(14) . . ?
C22 C17 C18 119.37(15) . . ?
C17 C18 C23 122.77(15) . . ?
C19 C18 C17 118.00(16) . . ?
C19 C18 C23 119.20(15) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.01(16) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.85(16) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.36(16) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.39(16) . . ?
C21 C22 H22 119.3 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C3 176.31(17) . . ?
C26 C25 C4 120.53(14) . . ?
C30 C25 C4 120.43(14) . . ?
C30 C25 C26 119.02(14) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.41(16) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.22(16) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.86(15) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.37(15) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.11(15) . . ?
C29 C30 H30 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -8.05(15) . . . . ?
O1 C1 C2 C9 110.17(14) . . . . ?
O1 C1 C2 C16 -133.64(13) . . . . ?
O1 C4 C25 C26 166.77(14) . . . . ?
O1 C4 C25 C30 -11.9(2) . . . . ?
N1 C1 C2 C3 170.06(15) . . . . ?
N1 C1 C2 C9 -71.7(2) . . . . ?
N1 C1 C2 C16 44.5(2) . . . . ?
C1 O1 C4 C3 -0.40(17) . . . . ?
C1 O1 C4 C25 -179.36(12) . . . . ?
C1 N1 C5 C6 62.1(2) . . . . ?
C1 N1 C5 C7 -61.1(2) . . . . ?
C1 N1 C5 C8 179.95(16) . . . . ?
C1 C2 C3 C4 7.96(16) . . . . ?
C1 C2 C3 C24 -175.63(14) . . . . ?
C1 C2 C9 C10 -56.9(2) . . . . ?
C1 C2 C9 C14 125.27(14) . . . . ?
C1 C2 C16 C15 -126.30(14) . . . . ?
C1 C2 C16 C17 50.07(19) . . . . ?
C2 C3 C4 O1 -5.17(18) . . . . ?
C2 C3 C4 C25 173.55(16) . . . . ?
C2 C9 C10 C11 -179.18(15) . . . . ?
C2 C9 C14 C13 178.36(14) . . . . ?
C2 C9 C14 C15 -2.76(17) . . . . ?
C2 C16 C17 C18 -124.27(16) . . . . ?
C2 C16 C17 C22 56.6(2) . . . . ?
C3 C2 C9 C10 55.6(2) . . . . ?
C3 C2 C9 C14 -122.31(14) . . . . ?
C3 C2 C16 C15 118.09(15) . . . . ?
C3 C2 C16 C17 -65.55(19) . . . . ?
C3 C4 C25 C26 -11.9(3) . . . . ?
C3 C4 C25 C30 169.41(17) . . . . ?
C4 O1 C1 N1 -172.39(15) . . . . ?
C4 O1 C1 C2 5.74(16) . . . . ?
C4 C25 C26 C27 -179.39(15) . . . . ?
C4 C25 C30 C29 179.47(15) . . . . ?
C5 N1 C1 O1 2.2(3) . . . . ?
C5 N1 C1 C2 -175.56(15) . . . . ?
C9 C2 C3 C4 -113.68(15) . . . . ?
C9 C2 C3 C24 62.73(18) . . . . ?
C9 C2 C16 C15 -2.53(16) . . . . ?
C9 C2 C16 C17 173.83(14) . . . . ?
C9 C10 C11 C12 1.7(2) . . . . ?
C9 C14 C15 C16 1.10(18) . . . . ?
C10 C9 C14 C13 0.3(2) . . . . ?
C10 C9 C14 C15 179.19(14) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 C9 0.9(2) . . . . ?
C12 C13 C14 C15 -177.73(16) . . . . ?
C13 C14 C15 C16 179.82(16) . . . . ?
C14 C9 C10 C11 -1.5(2) . . . . ?
C14 C15 C16 C2 1.03(18) . . . . ?
C14 C15 C16 C17 -175.15(14) . . . . ?
C15 C16 C17 C18 51.4(2) . . . . ?
C15 C16 C17 C22 -127.68(18) . . . . ?
C16 C2 C3 C4 130.14(15) . . . . ?
C16 C2 C3 C24 -53.4(2) . . . . ?
C16 C2 C9 C10 -178.95(16) . . . . ?
C16 C2 C9 C14 3.19(15) . . . . ?
C16 C17 C18 C19 -177.17(15) . . . . ?
C16 C17 C18 C23 4.9(2) . . . . ?
C16 C17 C22 C21 177.17(15) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C18 C17 C22 C21 -1.9(2) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C21 C22 C17 0.5(2) . . . . ?
C22 C17 C18 C19 2.0(2) . . . . ?
C22 C17 C18 C23 -175.95(16) . . . . ?
C23 C18 C19 C20 177.43(16) . . . . ?
C24 C3 C4 O1 178.73(15) . . . . ?
C24 C3 C4 C25 -2.5(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C25 C30 C29 0.8(2) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C29 C30 C25 -0.2(2) . . . . ?
C30 C25 C26 C27 -0.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.691
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# 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_k11009-jjw-d(tpg75)
_database_code_depnum_ccdc_archive 'CCDC 2109876'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical university Kaohsiung
Taiwan
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_audit_creation_date             2021-09-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 N2 O2'
_chemical_formula_sum            'C29 H26 N2 O2'
_chemical_formula_weight         434.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H25 N2 O1'
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'

_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                   7.8883(2)
_cell_length_b                   10.9366(2)
_cell_length_c                   14.0907(3)
_cell_angle_alpha                68.226(2)
_cell_angle_beta                 79.133(2)
_cell_angle_gamma                89.575(2)
_cell_volume                     1106.04(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27803
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0480
_cell_measurement_theta_min      1.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.048
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 100.00   0.50    5.74    --   10.60  19.00 150.00  358
  2  ω    -17.00 100.00   0.50    5.74    --   10.60  82.00   0.00  234
  3  ω    -15.00 100.00   0.50    5.74    --   10.60  77.00 -30.00  230
  4  ω    -79.00  37.00   0.50    5.74    --   10.60 -80.00 -52.21  232
  5  ω    -20.00 100.00   0.50    5.74    --   10.60  57.00-180.00  240
  6  ω    -20.00 100.00   0.50    5.74    --   10.60  57.00 -90.00  240
  7  ω    -17.00 100.00   0.50    5.74    --   10.60  82.00  60.00  234
  8  ω    -17.00 100.00   0.50    5.74    --   10.60  82.00-180.00  234
  9  ω   -100.00  17.00   0.50    5.74    --  -10.90 -82.00 150.00  234
 10  ω    -38.00  79.00   0.50    5.74    --  -10.90  82.00  90.00  234
 11  ω    -38.00  79.00   0.50    5.74    --  -10.90  82.00  30.00  234
 12  ω    -79.00 -10.00   0.50    5.74    --   10.60 -82.00-120.00  138
 13  ω    -79.00  38.00   0.50    5.74    --   10.60 -82.00 -30.00  234
 14  ω    -79.00  38.00   0.50    5.74    --   10.60 -82.00 150.00  234
 15  ω    -79.00  41.00   0.50    5.74    --   10.60 -57.00-180.00  240
 16  ω    -79.00  36.00   0.50    5.74    --   10.60 -77.00 120.00  230
 17  ω    -79.00  38.00   0.50    5.74    --   10.60 -82.00 -90.00  234
 18  ω    -79.00  38.00   0.50    5.74    --   10.60 -82.00   0.00  234
 19  ω    -38.00  79.00   0.50    5.74    --  -10.90  82.00  60.00  234
 20  ω    -41.00  79.00   0.50    5.74    --  -10.90  57.00 -60.00  240
 21  ω    -36.00  79.00   0.50    5.74    --  -10.90  77.00-150.00  230
 22  ω    -38.00  79.00   0.50    5.74    --  -10.90  82.00 150.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0393623000
_diffrn_orient_matrix_UB_12      0.0478957000
_diffrn_orient_matrix_UB_13      -0.0491889000
_diffrn_orient_matrix_UB_21      -0.0570381000
_diffrn_orient_matrix_UB_22      0.0468152000
_diffrn_orient_matrix_UB_23      0.0088781000
_diffrn_orient_matrix_UB_31      0.0601673000
_diffrn_orient_matrix_UB_32      0.0203658000
_diffrn_orient_matrix_UB_33      0.0237138000
_diffrn_oxdiff_digest_frames     
;
01bc4cf0ccf68f45a3477040f6d4deff3700025b47e
;
_diffrn_oxdiff_digest_hkl        
;
012fd4c9319156158dda4aa94bd97ecb5ecae1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4099
_reflns_number_total             4670
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.050
_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)+(0.0440P)²+0.3608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C27(H27B,H27A,H27C), C28(H28B,H28A,H28C), C29(H29C,H29A,H29B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.38252(11) 0.33409(9) 0.14832(7) 0.0257(2) Uani 1 1 d . . . . .
O2 O 0.18390(11) 0.47259(8) 0.44669(6) 0.0249(2) Uani 1 1 d . . . . .
N1 N 0.64058(12) 0.28905(9) 0.19990(7) 0.0189(2) Uani 1 1 d . . . . .
H1 H 0.694867 0.284278 0.248533 0.023 Uiso 1 1 calc R . . . .
N2 N -0.02956(15) 0.33268(13) 0.30198(10) 0.0366(3) Uani 1 1 d . . . . .
C1 C 0.48019(15) 0.33134(11) 0.20709(9) 0.0188(2) Uani 1 1 d . . . . .
C2 C 0.41909(14) 0.37521(11) 0.30037(9) 0.0189(2) Uani 1 1 d . . . . .
C3 C 0.37785(15) 0.25303(11) 0.40063(9) 0.0203(2) Uani 1 1 d . . . . .
C4 C 0.27116(15) 0.14197(12) 0.42464(9) 0.0229(3) Uani 1 1 d . . . . .
H4 H 0.206203 0.135713 0.377775 0.027 Uiso 1 1 calc R . . . .
C5 C 0.26308(16) 0.03932(12) 0.52089(10) 0.0278(3) Uani 1 1 d . . . . .
H5 H 0.192693 -0.036785 0.538375 0.033 Uiso 1 1 calc R . . . .
C6 C 0.35937(17) 0.04977(13) 0.59098(10) 0.0291(3) Uani 1 1 d . . . . .
H6 H 0.351662 -0.019098 0.655243 0.035 Uiso 1 1 calc R . . . .
C7 C 0.46670(16) 0.16156(13) 0.56623(9) 0.0270(3) Uani 1 1 d . . . . .
H7 H 0.530007 0.168639 0.613574 0.032 Uiso 1 1 calc R . . . .
C8 C 0.47803(15) 0.26284(12) 0.46945(9) 0.0223(3) Uani 1 1 d . . . . .
C9 C 0.58674(15) 0.38571(12) 0.41930(9) 0.0222(3) Uani 1 1 d . . . . .
H9 H 0.663949 0.414806 0.450072 0.027 Uiso 1 1 calc R . . . .
C10 C 0.55966(14) 0.45111(12) 0.32224(9) 0.0200(2) Uani 1 1 d . . . . .
C11 C 0.64693(14) 0.57698(12) 0.24641(9) 0.0210(2) Uani 1 1 d . . . . .
C12 C 0.65122(15) 0.61686(12) 0.13923(9) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.597463 0.562280 0.114858 0.027 Uiso 1 1 calc R . . . .
C13 C 0.73393(16) 0.73593(12) 0.06905(10) 0.0261(3) Uani 1 1 d . . . . .
H13 H 0.736488 0.760189 -0.001859 0.031 Uiso 1 1 calc R . . . .
C14 C 0.81268(17) 0.81882(13) 0.10397(11) 0.0299(3) Uani 1 1 d . . . . .
H14 H 0.867063 0.899390 0.056924 0.036 Uiso 1 1 calc R . . . .
C15 C 0.81015(17) 0.78127(13) 0.20939(11) 0.0301(3) Uani 1 1 d . . . . .
H15 H 0.863727 0.836924 0.232892 0.036 Uiso 1 1 calc R . . . .
C16 C 0.72933(16) 0.66246(13) 0.28013(10) 0.0257(3) Uani 1 1 d . . . . .
H16 H 0.729288 0.638651 0.350719 0.031 Uiso 1 1 calc R . . . .
C17 C 0.26151(14) 0.46274(11) 0.27771(9) 0.0191(2) Uani 1 1 d . . . . .
H17 H 0.291035 0.528142 0.206204 0.023 Uiso 1 1 calc R . . . .
C18 C 0.10140(16) 0.38669(12) 0.28914(10) 0.0243(3) Uani 1 1 d . . . . .
C19 C 0.21795(14) 0.53664(12) 0.35359(9) 0.0195(2) Uani 1 1 d . . . . .
C20 C 0.21206(14) 0.68282(12) 0.31123(9) 0.0202(2) Uani 1 1 d . . . . .
C21 C 0.28895(15) 0.76368(12) 0.20937(9) 0.0235(3) Uani 1 1 d . . . . .
H21 H 0.343294 0.726146 0.163244 0.028 Uiso 1 1 calc R . . . .
C22 C 0.28470(16) 0.89946(13) 0.17667(10) 0.0272(3) Uani 1 1 d . . . . .
H22 H 0.337294 0.952796 0.108914 0.033 Uiso 1 1 calc R . . . .
C23 C 0.20248(16) 0.95618(12) 0.24440(10) 0.0272(3) Uani 1 1 d . . . . .
H23 H 0.201582 1.047494 0.222594 0.033 Uiso 1 1 calc R . . . .
C24 C 0.12160(16) 0.87667(13) 0.34468(10) 0.0273(3) Uani 1 1 d . . . . .
H24 H 0.063574 0.914709 0.389522 0.033 Uiso 1 1 calc R . . . .
C25 C 0.12665(15) 0.74069(12) 0.37860(10) 0.0235(3) Uani 1 1 d . . . . .
H25 H 0.073123 0.687849 0.446290 0.028 Uiso 1 1 calc R . . . .
C26 C 0.73136(15) 0.24986(12) 0.11410(9) 0.0215(3) Uani 1 1 d . . . . .
C27 C 0.62333(17) 0.14230(13) 0.10345(10) 0.0284(3) Uani 1 1 d . . . . .
H27B H 0.686304 0.115011 0.050231 0.043 Uiso 1 1 calc GR . . . .
H27A H 0.516574 0.176069 0.084777 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.599111 0.068131 0.168640 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.76894(19) 0.37098(14) 0.01259(10) 0.0330(3) Uani 1 1 d . . . . .
H28B H 0.832689 0.346724 -0.042144 0.049 Uiso 1 1 calc GR . . . .
H28A H 0.835914 0.437482 0.021448 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.661871 0.404915 -0.005387 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.90068(16) 0.19525(14) 0.14320(10) 0.0291(3) Uani 1 1 d . . . . .
H29C H 0.876814 0.124973 0.210620 0.044 Uiso 1 1 calc GR . . . .
H29A H 0.973081 0.264190 0.145025 0.044 Uiso 1 1 calc GR . . . .
H29B H 0.958825 0.162177 0.092301 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2256(14) . ?
O2 C19 1.2133(14) . ?
N1 H1 0.8600 . ?
N1 C1 1.3426(14) . ?
N1 C26 1.4871(13) . ?
N2 C18 1.1437(17) . ?
C1 C2 1.5543(15) . ?
C2 C3 1.5231(16) . ?
C2 C10 1.5317(16) . ?
C2 C17 1.5712(15) . ?
C3 C4 1.3788(17) . ?
C3 C8 1.3942(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.3938(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.3890(17) . ?
C8 C9 1.4576(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.3454(16) . ?
C10 C11 1.4683(17) . ?
C11 C12 1.4016(16) . ?
C11 C16 1.4061(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.3833(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.3799(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.3828(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.3785(18) . ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?
C17 C18 1.4671(17) . ?
C17 C19 1.5534(15) . ?
C19 C20 1.4885(16) . ?
C20 C21 1.3958(17) . ?
C20 C25 1.3977(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.3842(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.3843(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.3843(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.3859(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.5253(18) . ?
C26 C28 1.5260(17) . ?
C26 C29 1.5238(17) . ?
C27 H27B 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 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
C1 N1 H1 117.6 . . ?
C1 N1 C26 124.88(10) . . ?
C26 N1 H1 117.6 . . ?
O1 C1 N1 125.00(10) . . ?
O1 C1 C2 120.05(10) . . ?
N1 C1 C2 114.93(10) . . ?
C1 C2 C17 108.18(9) . . ?
C3 C2 C1 108.91(9) . . ?
C3 C2 C10 102.09(9) . . ?
C3 C2 C17 113.84(9) . . ?
C10 C2 C1 114.21(9) . . ?
C10 C2 C17 109.66(9) . . ?
C4 C3 C2 129.53(11) . . ?
C4 C3 C8 121.42(11) . . ?
C8 C3 C2 108.91(10) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.35(12) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.55(12) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.80(12) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.82(12) . . ?
C8 C7 H7 120.6 . . ?
C3 C8 C9 108.71(10) . . ?
C7 C8 C3 120.03(12) . . ?
C7 C8 C9 131.22(12) . . ?
C8 C9 H9 124.8 . . ?
C10 C9 C8 110.44(11) . . ?
C10 C9 H9 124.8 . . ?
C9 C10 C2 109.79(10) . . ?
C9 C10 C11 126.82(11) . . ?
C11 C10 C2 123.38(10) . . ?
C12 C11 C10 122.08(11) . . ?
C12 C11 C16 117.64(11) . . ?
C16 C11 C10 120.28(11) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.20(12) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.17(12) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.54(12) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.91(13) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.53(12) . . ?
C15 C16 H16 119.7 . . ?
C2 C17 H17 108.6 . . ?
C18 C17 C2 113.38(10) . . ?
C18 C17 H17 108.6 . . ?
C18 C17 C19 105.74(9) . . ?
C19 C17 C2 111.73(9) . . ?
C19 C17 H17 108.6 . . ?
N2 C18 C17 174.97(13) . . ?
O2 C19 C17 118.71(10) . . ?
O2 C19 C20 121.43(10) . . ?
C20 C19 C17 119.82(10) . . ?
C21 C20 C19 123.49(10) . . ?
C21 C20 C25 119.06(11) . . ?
C25 C20 C19 117.44(10) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.32(11) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.27(12) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.86(12) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.34(11) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.11(11) . . ?
C24 C25 H25 119.9 . . ?
N1 C26 C27 110.58(10) . . ?
N1 C26 C28 109.36(10) . . ?
N1 C26 C29 107.01(9) . . ?
C27 C26 C28 111.03(11) . . ?
C29 C26 C27 108.94(10) . . ?
C29 C26 C28 109.83(10) . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27B C27 H27A 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28B C28 H28A 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
C26 C29 H29C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29C C29 H29A 109.5 . . ?
H29C C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 104.29(12) . . . . ?
O1 C1 C2 C10 -142.33(11) . . . . ?
O1 C1 C2 C17 -19.93(15) . . . . ?
O2 C19 C20 C21 163.77(11) . . . . ?
O2 C19 C20 C25 -15.26(17) . . . . ?
N1 C1 C2 C3 -74.05(12) . . . . ?
N1 C1 C2 C10 39.33(14) . . . . ?
N1 C1 C2 C17 161.74(10) . . . . ?
C1 N1 C26 C27 -55.61(15) . . . . ?
C1 N1 C26 C28 66.95(15) . . . . ?
C1 N1 C26 C29 -174.14(11) . . . . ?
C1 C2 C3 C4 -52.83(15) . . . . ?
C1 C2 C3 C8 122.87(10) . . . . ?
C1 C2 C10 C9 -119.66(11) . . . . ?
C1 C2 C10 C11 60.94(13) . . . . ?
C1 C2 C17 C18 73.43(12) . . . . ?
C1 C2 C17 C19 -167.19(9) . . . . ?
C2 C3 C4 C5 176.29(10) . . . . ?
C2 C3 C8 C7 -178.61(10) . . . . ?
C2 C3 C8 C9 -0.72(12) . . . . ?
C2 C10 C11 C12 -20.97(16) . . . . ?
C2 C10 C11 C16 158.77(11) . . . . ?
C2 C17 C19 O2 -57.58(14) . . . . ?
C2 C17 C19 C20 124.75(11) . . . . ?
C3 C2 C10 C9 -2.29(11) . . . . ?
C3 C2 C10 C11 178.31(10) . . . . ?
C3 C2 C17 C18 -47.77(13) . . . . ?
C3 C2 C17 C19 71.60(12) . . . . ?
C3 C4 C5 C6 0.56(17) . . . . ?
C3 C8 C9 C10 -0.81(13) . . . . ?
C4 C3 C8 C7 -2.49(17) . . . . ?
C4 C3 C8 C9 175.40(10) . . . . ?
C4 C5 C6 C7 -0.74(18) . . . . ?
C5 C6 C7 C8 -0.68(18) . . . . ?
C6 C7 C8 C3 2.26(17) . . . . ?
C6 C7 C8 C9 -175.08(11) . . . . ?
C7 C8 C9 C10 176.75(12) . . . . ?
C8 C3 C4 C5 1.05(16) . . . . ?
C8 C9 C10 C2 1.99(13) . . . . ?
C8 C9 C10 C11 -178.62(10) . . . . ?
C9 C10 C11 C12 159.73(11) . . . . ?
C9 C10 C11 C16 -20.53(17) . . . . ?
C10 C2 C3 C4 -173.95(11) . . . . ?
C10 C2 C3 C8 1.76(11) . . . . ?
C10 C2 C17 C18 -161.42(10) . . . . ?
C10 C2 C17 C19 -42.05(12) . . . . ?
C10 C11 C12 C13 179.91(11) . . . . ?
C10 C11 C16 C15 -179.43(11) . . . . ?
C11 C12 C13 C14 -0.73(18) . . . . ?
C12 C11 C16 C15 0.32(17) . . . . ?
C12 C13 C14 C15 0.81(19) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C11 -0.25(19) . . . . ?
C16 C11 C12 C13 0.16(17) . . . . ?
C17 C2 C3 C4 67.96(15) . . . . ?
C17 C2 C3 C8 -116.33(10) . . . . ?
C17 C2 C10 C9 118.75(10) . . . . ?
C17 C2 C10 C11 -60.66(13) . . . . ?
C17 C19 C20 C21 -18.63(17) . . . . ?
C17 C19 C20 C25 162.34(10) . . . . ?
C18 C17 C19 O2 66.21(13) . . . . ?
C18 C17 C19 C20 -111.45(11) . . . . ?
C19 C20 C21 C22 -177.19(11) . . . . ?
C19 C20 C25 C24 177.94(11) . . . . ?
C20 C21 C22 C23 -0.71(19) . . . . ?
C21 C20 C25 C24 -1.13(18) . . . . ?
C21 C22 C23 C24 -1.12(19) . . . . ?
C22 C23 C24 C25 1.82(19) . . . . ?
C23 C24 C25 C20 -0.69(19) . . . . ?
C25 C20 C21 C22 1.82(18) . . . . ?
C26 N1 C1 O1 5.67(19) . . . . ?
C26 N1 C1 C2 -176.09(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.834
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# 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_k10911-jjw-c(tpg-68)
_database_code_depnum_ccdc_archive 'CCDC 2091392'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung medical university
Taiwan
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_audit_creation_date             2020-11-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 N2 O'
_chemical_formula_sum            'C32 H28 N2 O'
_chemical_formula_weight         456.56
_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 0.0033 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'

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

_cell_length_a                   13.3949(4)
_cell_length_b                   9.4455(4)
_cell_length_c                   19.8391(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.089(3)
_cell_angle_gamma                90
_cell_volume                     2503.68(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10643
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.0140
_cell_measurement_theta_min      2.3740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29407
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.079
_diffrn_reflns_theta_min         2.058
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  49.00   0.50   60.76    --   10.60 -35.00 -62.00  256
  2  ω    -28.00  43.00   0.50   60.76    --   10.60  35.00  94.00  142
  3  ω    -13.00  15.00   0.50   60.76    --  -10.90  35.00  94.00   56
  4  ω    -61.00 -36.00   0.50   60.76    --  -10.90 -35.00 -62.00   50
  5  ω      2.00  37.00   0.50   60.76    --   10.60  77.00 150.00   70
  6  ω     11.00  38.00   0.50   60.76    --   10.60  77.00 -90.00   54
  7  ω    -18.00  99.00   0.50   60.76    --   10.60  57.00-150.00  234
  8  ω     68.00  99.00   0.50   60.76    --   10.60  77.00 -90.00   62
  9  ω    -19.00  99.00   0.50   60.76    --   10.60  57.00  90.00  236
 10  ω     45.00  99.00   0.50   60.76    --   10.60  77.00 150.00  108
 11  ω    -92.00 -41.00   0.50   60.76    --  -10.90 -57.00 120.00  102
 12  ω   -100.00 -74.00   0.50   60.76    --  -10.90 -77.00-150.00   52
 13  ω    -14.00  13.00   0.50   60.76    --  -10.90 -57.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451265000
_diffrn_orient_matrix_UB_12      -0.0323817000
_diffrn_orient_matrix_UB_13      0.0086678000
_diffrn_orient_matrix_UB_21      0.0205841000
_diffrn_orient_matrix_UB_22      -0.0092644000
_diffrn_orient_matrix_UB_23      0.0336544000
_diffrn_orient_matrix_UB_31      -0.0189253000
_diffrn_orient_matrix_UB_32      0.0670854000
_diffrn_orient_matrix_UB_33      0.0088278000
_diffrn_oxdiff_digest_frames     
;
0159a15a99df04e1c6067234f79463cc3e00025e206
;
_diffrn_oxdiff_digest_hkl        
;
015ea3a44041d1be13e556264e4c862e580ae2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3630
_reflns_number_total             5222
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²+2.0348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C17(H17), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.32295(12) 0.43519(19) 0.31442(8) 0.0245(4) Uani 1 1 d . . . . .
N1 N 0.27907(15) 0.4621(2) 0.20264(10) 0.0250(5) Uani 1 1 d . . . . .
N2 N 0.64979(18) 0.2393(3) 0.35791(11) 0.0362(6) Uani 1 1 d . . . . .
C1 C 0.34592(18) 0.4259(3) 0.24642(12) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.45199(17) 0.3683(2) 0.24369(12) 0.0205(5) Uani 1 1 d . . . . .
C3 C 0.47843(17) 0.3429(3) 0.31853(12) 0.0214(5) Uani 1 1 d . . . . .
C4 C 0.40281(17) 0.3839(3) 0.35506(12) 0.0221(5) Uani 1 1 d . . . . .
C5 C 0.29995(18) 0.4530(3) 0.13118(12) 0.0238(5) Uani 1 1 d . . . . .
H5 H 0.367142 0.413826 0.127734 0.029 Uiso 1 1 calc R . . . .
C6 C 0.2242(2) 0.3568(3) 0.09472(14) 0.0369(7) Uani 1 1 d . . . . .
H6A H 0.157315 0.392380 0.100152 0.044 Uiso 1 1 calc R . . . .
H6B H 0.229166 0.262866 0.114467 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2414(2) 0.3478(3) 0.01981(14) 0.0396(7) Uani 1 1 d . . . . .
H7A H 0.306087 0.305036 0.014200 0.048 Uiso 1 1 calc R . . . .
H7B H 0.190415 0.288247 -0.002830 0.048 Uiso 1 1 calc R . . . .
C8 C 0.2377(3) 0.4942(3) -0.01220(15) 0.0441(8) Uani 1 1 d . . . . .
H8A H 0.253134 0.486935 -0.059109 0.053 Uiso 1 1 calc R . . . .
H8B H 0.170731 0.532731 -0.011036 0.053 Uiso 1 1 calc R . . . .
C9 C 0.3118(3) 0.5928(3) 0.02493(15) 0.0529(9) Uani 1 1 d . . . . .
H9A H 0.305050 0.686858 0.005549 0.063 Uiso 1 1 calc R . . . .
H9B H 0.379316 0.559917 0.019250 0.063 Uiso 1 1 calc R . . . .
C10 C 0.2951(3) 0.5999(3) 0.09987(14) 0.0452(8) Uani 1 1 d . . . . .
H10A H 0.345809 0.659697 0.122627 0.054 Uiso 1 1 calc R . . . .
H10B H 0.230176 0.641614 0.105869 0.054 Uiso 1 1 calc R . . . .
C11 C 0.45861(17) 0.2339(3) 0.20168(12) 0.0216(5) Uani 1 1 d . . . . .
C12 C 0.40324(18) 0.1117(3) 0.20291(12) 0.0248(6) Uani 1 1 d . . . . .
H12 H 0.352011 0.102661 0.231884 0.030 Uiso 1 1 calc R . . . .
C13 C 0.42553(19) 0.0016(3) 0.15980(13) 0.0274(6) Uani 1 1 d . . . . .
H13 H 0.387512 -0.080798 0.159496 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5032(2) 0.0119(3) 0.11719(13) 0.0293(6) Uani 1 1 d . . . . .
C15 C 0.55784(19) 0.1371(3) 0.11586(13) 0.0288(6) Uani 1 1 d . . . . .
H15 H 0.609089 0.146459 0.086917 0.035 Uiso 1 1 calc R . . . .
C16 C 0.53502(18) 0.2483(3) 0.15830(12) 0.0235(5) Uani 1 1 d . . . . .
C17 C 0.57632(18) 0.3904(3) 0.16596(12) 0.0251(6) Uani 1 1 d . . . . .
H17 H 0.627513 0.425678 0.141465 0.030 Uiso 1 1 calc R . . . .
C18 C 0.53072(17) 0.4643(3) 0.21319(12) 0.0213(5) Uani 1 1 d . . . . .
C19 C 0.55558(18) 0.6076(3) 0.23836(12) 0.0236(5) Uani 1 1 d . . . . .
C20 C 0.65027(19) 0.6643(3) 0.22957(14) 0.0313(6) Uani 1 1 d . . . . .
H20 H 0.696656 0.611002 0.207772 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6761(2) 0.7991(3) 0.25292(15) 0.0352(7) Uani 1 1 d . . . . .
H21 H 0.739547 0.834896 0.247071 0.042 Uiso 1 1 calc R . . . .
C22 C 0.6078(2) 0.8796(3) 0.28470(14) 0.0338(6) Uani 1 1 d . . . . .
H22 H 0.624860 0.970100 0.299944 0.041 Uiso 1 1 calc R . . . .
C23 C 0.5141(2) 0.8259(3) 0.29388(13) 0.0284(6) Uani 1 1 d . . . . .
H23 H 0.468135 0.880146 0.315588 0.034 Uiso 1 1 calc R . . . .
C24 C 0.48797(19) 0.6913(3) 0.27091(12) 0.0257(6) Uani 1 1 d . . . . .
H24 H 0.424429 0.656360 0.277310 0.031 Uiso 1 1 calc R . . . .
C25 C 0.5304(2) -0.1144(3) 0.07475(16) 0.0420(7) Uani 1 1 d . . . . .
H25A H 0.560575 -0.081755 0.035131 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.471008 -0.167324 0.061573 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.576776 -0.173863 0.100733 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.57277(18) 0.2862(3) 0.34185(12) 0.0236(5) Uani 1 1 d . . . . .
C27 C 0.38962(18) 0.3864(3) 0.42740(12) 0.0234(5) Uani 1 1 d . . . . .
C28 C 0.45635(19) 0.3134(3) 0.47263(13) 0.0304(6) Uani 1 1 d . . . . .
H28 H 0.508689 0.261855 0.456385 0.036 Uiso 1 1 calc R . . . .
C29 C 0.4448(2) 0.3177(3) 0.54098(13) 0.0340(7) Uani 1 1 d . . . . .
H29 H 0.489051 0.268244 0.570538 0.041 Uiso 1 1 calc R . . . .
C30 C 0.3682(2) 0.3946(3) 0.56608(13) 0.0333(7) Uani 1 1 d . . . . .
H30 H 0.360773 0.396762 0.612319 0.040 Uiso 1 1 calc R . . . .
C31 C 0.3026(2) 0.4685(3) 0.52219(13) 0.0322(6) Uani 1 1 d . . . . .
H31 H 0.251529 0.521612 0.539024 0.039 Uiso 1 1 calc R . . . .
C32 C 0.31265(19) 0.4637(3) 0.45319(13) 0.0276(6) Uani 1 1 d . . . . .
H32 H 0.267573 0.512604 0.423928 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.408(3) . ?
O1 C4 1.380(3) . ?
N1 C1 1.250(3) . ?
N1 C5 1.467(3) . ?
N2 C26 1.147(3) . ?
C1 C2 1.526(3) . ?
C2 C3 1.521(3) . ?
C2 C11 1.525(3) . ?
C2 C18 1.547(3) . ?
C3 C4 1.344(3) . ?
C3 C26 1.419(3) . ?
C4 C27 1.459(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.508(4) . ?
C5 C10 1.519(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.521(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.373(3) . ?
C11 C16 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 C15 1.392(4) . ?
C14 C25 1.519(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(3) . ?
C16 C17 1.456(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.349(3) . ?
C18 C19 1.473(3) . ?
C19 C20 1.399(4) . ?
C19 C24 1.395(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C28 1.402(3) . ?
C27 C32 1.390(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(4) . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C1 108.95(18) . . ?
C1 N1 C5 118.6(2) . . ?
O1 C1 C2 108.90(19) . . ?
N1 C1 O1 117.0(2) . . ?
N1 C1 C2 134.1(2) . . ?
C1 C2 C18 117.88(19) . . ?
C3 C2 C1 100.03(18) . . ?
C3 C2 C11 112.56(19) . . ?
C3 C2 C18 110.89(19) . . ?
C11 C2 C1 114.00(19) . . ?
C11 C2 C18 101.92(19) . . ?
C4 C3 C2 110.4(2) . . ?
C4 C3 C26 128.4(2) . . ?
C26 C3 C2 121.2(2) . . ?
O1 C4 C27 115.2(2) . . ?
C3 C4 O1 111.6(2) . . ?
C3 C4 C27 133.2(2) . . ?
N1 C5 H5 109.2 . . ?
N1 C5 C6 109.3(2) . . ?
N1 C5 C10 109.6(2) . . ?
C6 C5 H5 109.2 . . ?
C6 C5 C10 110.3(2) . . ?
C10 C5 H5 109.2 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.0(2) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.8(2) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.8(2) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C10 111.5(3) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C5 C10 C9 110.8(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C2 129.6(2) . . ?
C12 C11 C16 121.0(2) . . ?
C16 C11 C2 109.3(2) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.5(2) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 C25 120.1(2) . . ?
C15 C14 C25 120.6(2) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 C17 108.5(2) . . ?
C15 C16 C17 131.3(2) . . ?
C16 C17 H17 124.4 . . ?
C18 C17 C16 111.2(2) . . ?
C18 C17 H17 124.4 . . ?
C17 C18 C2 108.9(2) . . ?
C17 C18 C19 127.5(2) . . ?
C19 C18 C2 123.4(2) . . ?
C20 C19 C18 119.6(2) . . ?
C24 C19 C18 122.6(2) . . ?
C24 C19 C20 117.7(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C3 177.1(3) . . ?
C28 C27 C4 120.4(2) . . ?
C32 C27 C4 121.0(2) . . ?
C32 C27 C28 118.6(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.5(2) . . ?
C31 C32 H32 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 2.5(2) . . . . ?
O1 C1 C2 C11 122.9(2) . . . . ?
O1 C1 C2 C18 -117.7(2) . . . . ?
O1 C4 C27 C28 167.9(2) . . . . ?
O1 C4 C27 C32 -13.8(3) . . . . ?
N1 C1 C2 C3 -176.3(3) . . . . ?
N1 C1 C2 C11 -55.9(4) . . . . ?
N1 C1 C2 C18 63.5(4) . . . . ?
N1 C5 C6 C7 178.3(2) . . . . ?
N1 C5 C10 C9 -177.4(3) . . . . ?
C1 O1 C4 C3 0.9(3) . . . . ?
C1 O1 C4 C27 -179.8(2) . . . . ?
C1 N1 C5 C6 121.6(3) . . . . ?
C1 N1 C5 C10 -117.4(3) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C1 C2 C3 C26 179.3(2) . . . . ?
C1 C2 C11 C12 -48.5(3) . . . . ?
C1 C2 C11 C16 132.4(2) . . . . ?
C1 C2 C18 C17 -129.0(2) . . . . ?
C1 C2 C18 C19 56.4(3) . . . . ?
C2 C3 C4 O1 0.8(3) . . . . ?
C2 C3 C4 C27 -178.3(2) . . . . ?
C2 C11 C12 C13 -178.7(2) . . . . ?
C2 C11 C16 C15 178.1(2) . . . . ?
C2 C11 C16 C17 -3.6(3) . . . . ?
C2 C18 C19 C20 153.7(2) . . . . ?
C2 C18 C19 C24 -26.5(3) . . . . ?
C3 C2 C11 C12 64.5(3) . . . . ?
C3 C2 C11 C16 -114.6(2) . . . . ?
C3 C2 C18 C17 116.6(2) . . . . ?
C3 C2 C18 C19 -58.0(3) . . . . ?
C3 C4 C27 C28 -13.1(4) . . . . ?
C3 C4 C27 C32 165.2(3) . . . . ?
C4 O1 C1 N1 176.7(2) . . . . ?
C4 O1 C1 C2 -2.3(2) . . . . ?
C4 C27 C28 C29 178.9(2) . . . . ?
C4 C27 C32 C31 -178.2(2) . . . . ?
C5 N1 C1 O1 -179.6(2) . . . . ?
C5 N1 C1 C2 -0.9(4) . . . . ?
C5 C6 C7 C8 -57.1(3) . . . . ?
C6 C5 C10 C9 -57.0(3) . . . . ?
C6 C7 C8 C9 55.4(4) . . . . ?
C7 C8 C9 C10 -55.3(4) . . . . ?
C8 C9 C10 C5 56.1(4) . . . . ?
C10 C5 C6 C7 57.7(3) . . . . ?
C11 C2 C3 C4 -123.4(2) . . . . ?
C11 C2 C3 C26 57.9(3) . . . . ?
C11 C2 C18 C17 -3.4(2) . . . . ?
C11 C2 C18 C19 -178.0(2) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C11 C16 C17 C18 1.4(3) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
C12 C11 C16 C17 177.2(2) . . . . ?
C12 C13 C14 C15 -2.3(4) . . . . ?
C12 C13 C14 C25 175.4(2) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C14 C15 C16 C11 0.2(4) . . . . ?
C14 C15 C16 C17 -177.6(2) . . . . ?
C15 C16 C17 C18 179.4(3) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C16 C17 C18 C2 1.5(3) . . . . ?
C16 C17 C18 C19 175.8(2) . . . . ?
C17 C18 C19 C20 -19.8(4) . . . . ?
C17 C18 C19 C24 159.9(3) . . . . ?
C18 C2 C3 C4 123.1(2) . . . . ?
C18 C2 C3 C26 -55.6(3) . . . . ?
C18 C2 C11 C12 -176.6(2) . . . . ?
C18 C2 C11 C16 4.3(2) . . . . ?
C18 C19 C20 C21 -179.8(2) . . . . ?
C18 C19 C24 C23 -180.0(2) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C19 0.2(4) . . . . ?
C24 C19 C20 C21 0.4(4) . . . . ?
C25 C14 C15 C16 -176.2(2) . . . . ?
C26 C3 C4 O1 179.4(2) . . . . ?
C26 C3 C4 C27 0.3(5) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C27 C32 C31 0.2(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C27 -1.0(4) . . . . ?
C32 C27 C28 C29 0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.095
_oxdiff_exptl_absorpt_empirical_full_min 0.509
####################################################################### 
# 
# 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_k11001-jjw-f
_database_code_depnum_ccdc_archive 'CCDC 2091404'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 N2 O S'
_chemical_formula_sum            'C31 H23 N2 O S'
_chemical_formula_weight         471.57
_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 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.05840(10)
_cell_length_b                   13.3301(2)
_cell_length_c                   18.3178(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.3790(10)
_cell_angle_gamma                90
_cell_volume                     2423.21(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29908
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9960
_cell_measurement_theta_min      2.1730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50510
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  38.00   0.50   19.18    --   10.60 -82.00  30.00  234
  2  ω    -79.00  36.00   0.50   19.18    --   10.60 -77.00-180.00  230
  3  ω    -17.00 100.00   0.50   19.18    --   10.60  82.00-120.00  234
  4  ω   -100.00  17.00   0.50   19.18    --  -10.90 -82.00 120.00  234
  5  ω   -100.00  17.00   0.50   19.18    --  -10.90 -82.00-150.00  234
  6  ω   -100.00  17.00   0.50   19.18    --  -10.90 -82.00 -30.00  234
  7  ω   -100.00  20.00   0.50   19.18    --  -10.90 -57.00 -30.00  240
  8  ω   -100.00  17.00   0.50   19.18    --  -10.90 -82.00 -90.00  234
  9  ω    -79.00  36.00   0.50   19.18    --   10.60 -77.00  90.00  230
 10  ω    -79.00 -30.00   0.50   19.18    --   10.60 -77.00 -30.00   98
 11  ω    -79.00  41.00   0.50   19.18    --   10.60 -57.00-120.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0441594000
_diffrn_orient_matrix_UB_12      -0.0228440000
_diffrn_orient_matrix_UB_13      -0.0294499000
_diffrn_orient_matrix_UB_21      -0.0205610000
_diffrn_orient_matrix_UB_22      0.0480708000
_diffrn_orient_matrix_UB_23      -0.0141656000
_diffrn_orient_matrix_UB_31      0.0523224000
_diffrn_orient_matrix_UB_32      -0.0003988000
_diffrn_orient_matrix_UB_33      -0.0216988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4525
_reflns_number_total             5154
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.063
_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)+(0.0597P)²+1.9860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 7.4
 C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 7.8
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.05118(4) 0.14264(4) 0.34531(3) 0.02610(13) Uani 1 1 d . . . . .
O1 O 0.40084(11) 0.28584(8) 0.35642(7) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.63197(14) 0.30905(10) 0.36430(8) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.26552(16) -0.04746(12) 0.28773(9) 0.0274(3) Uani 1 1 d . . . . .
C1 C 0.31381(16) 0.20588(12) 0.34125(9) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.37747(16) 0.12243(12) 0.32375(9) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.52662(16) 0.14356(12) 0.32660(9) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.53046(16) 0.25379(12) 0.34988(9) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.17580(16) 0.23109(13) 0.34492(9) 0.0180(3) Uani 1 1 d . U . . .
C6 C 0.12554(16) 0.33029(13) 0.34654(9) 0.0196(3) Uani 1 1 d . U . . .
H6A H 0.143869 0.367037 0.303563 0.024 Uiso 1 1 calc R U . . .
H6B H 0.170096 0.364559 0.390519 0.024 Uiso 1 1 calc R U . . .
C7 C -0.01540(18) 0.32718(16) 0.34670(10) 0.0285(4) Uani 1 1 d . U . . .
H7 H -0.067793 0.384629 0.346966 0.034 Uiso 1 1 calc R U . . .
C8 C -0.06709(17) 0.23328(16) 0.34644(10) 0.0282(4) Uani 1 1 d . . . . .
H8 H -0.157717 0.219893 0.346825 0.034 Uiso 1 1 calc R U . . .
C9 C 0.31528(16) 0.02890(13) 0.30340(9) 0.0197(3) Uani 1 1 d . . . . .
C10 C 0.57955(16) 0.12384(12) 0.25349(10) 0.0202(3) Uani 1 1 d . . . . .
C11 C 0.52302(17) 0.17039(13) 0.18230(10) 0.0220(4) Uani 1 1 d . . . . .
C12 C 0.42589(19) 0.24597(14) 0.17538(10) 0.0261(4) Uani 1 1 d . . . . .
H12 H 0.394084 0.268730 0.217331 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3760(2) 0.28772(15) 0.10725(11) 0.0298(4) Uani 1 1 d . . . . .
H13 H 0.311348 0.338119 0.104075 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4206(2) 0.25575(16) 0.04455(11) 0.0324(4) Uani 1 1 d . . . . .
H14 H 0.385858 0.283534 -0.001164 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5178(2) 0.18168(17) 0.04990(11) 0.0373(5) Uani 1 1 d . . . . .
H15 H 0.549399 0.160338 0.007530 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5686(2) 0.13892(16) 0.11737(11) 0.0324(4) Uani 1 1 d . . . . .
H16 H 0.633621 0.088861 0.119901 0.039 Uiso 1 1 calc R U . . .
C17 C 0.68192(17) 0.05783(13) 0.26592(10) 0.0242(4) Uani 1 1 d . . . . .
H17 H 0.728839 0.034038 0.229725 0.029 Uiso 1 1 calc R U . . .
C18 C 0.70962(17) 0.02852(13) 0.34355(10) 0.0229(4) Uani 1 1 d . . . . .
C19 C 0.80671(18) -0.03533(14) 0.38138(11) 0.0286(4) Uani 1 1 d . . . . .
H19 H 0.866751 -0.069166 0.356530 0.034 Uiso 1 1 calc R U . . .
C20 C 0.81180(19) -0.04731(14) 0.45707(11) 0.0293(4) Uani 1 1 d . . . . .
H20 H 0.876551 -0.089167 0.483337 0.035 Uiso 1 1 calc R U . . .
C21 C 0.72132(19) 0.00248(14) 0.49397(10) 0.0272(4) Uani 1 1 d . . . . .
H21 H 0.725834 -0.006758 0.544640 0.033 Uiso 1 1 calc R U . . .
C22 C 0.62316(18) 0.06657(13) 0.45583(10) 0.0231(4) Uani 1 1 d . . . . .
H22 H 0.562259 0.099957 0.480363 0.028 Uiso 1 1 calc R U . . .
C23 C 0.61993(16) 0.07837(12) 0.38119(10) 0.0195(3) Uani 1 1 d . . . . .
C24 C 0.61329(16) 0.41138(12) 0.38400(10) 0.0196(3) Uani 1 1 d . . . . .
C25 C 0.67642(18) 0.44664(13) 0.45203(11) 0.0262(4) Uani 1 1 d . . . . .
H25 H 0.730316 0.404172 0.484598 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6585(2) 0.54598(14) 0.47117(11) 0.0291(4) Uani 1 1 d . . . . .
H26 H 0.699171 0.568791 0.517433 0.035 Uiso 1 1 calc R U . . .
C27 C 0.58166(19) 0.61218(13) 0.42320(10) 0.0244(4) Uani 1 1 d . . . . .
C28 C 0.5212(2) 0.57566(13) 0.35489(10) 0.0266(4) Uani 1 1 d . . . . .
H28 H 0.469815 0.618641 0.321584 0.032 Uiso 1 1 calc R U . . .
C29 C 0.53596(18) 0.47610(13) 0.33531(10) 0.0242(4) Uani 1 1 d . . . . .
H29 H 0.493878 0.452864 0.289449 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5653(2) 0.72042(14) 0.44546(12) 0.0367(5) Uani 1 1 d . . . . .
H30A H 0.498773 0.722915 0.478276 0.044 Uiso 1 1 calc R U . . .
H30B H 0.650187 0.743275 0.473335 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5233(2) 0.79234(14) 0.38275(12) 0.0370(5) Uani 1 1 d . . . . .
H31A H 0.524286 0.859516 0.401718 0.056 Uiso 1 1 calc R U . . .
H31B H 0.433996 0.775948 0.358520 0.056 Uiso 1 1 calc R U . . .
H31C H 0.584799 0.787487 0.347955 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.7217(16) . ?
S1 C8 1.6980(19) . ?
O1 C1 1.3785(19) . ?
O1 C4 1.3956(19) . ?
N1 C4 1.252(2) . ?
N1 C24 1.431(2) . ?
N2 C9 1.150(2) . ?
C1 C2 1.348(2) . ?
C1 C5 1.440(2) . ?
C2 C3 1.519(2) . ?
C2 C9 1.417(2) . ?
C3 C4 1.529(2) . ?
C3 C10 1.542(2) . ?
C3 C23 1.526(2) . ?
C5 C6 1.418(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.419(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.355(3) . ?
C8 H8 0.9300 . ?
C10 C11 1.472(2) . ?
C10 C17 1.345(2) . ?
C11 C12 1.395(3) . ?
C11 C16 1.407(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.457(3) . ?
C18 C19 1.392(2) . ?
C18 C23 1.391(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.403(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(3) . ?
C24 C25 1.385(3) . ?
C24 C29 1.385(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(3) . ?
C27 C28 1.387(3) . ?
C27 C30 1.516(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(2) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.503(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C8 S1 C5 91.42(9) . . ?
C1 O1 C4 108.51(12) . . ?
C4 N1 C24 118.56(14) . . ?
O1 C1 C5 113.29(14) . . ?
C2 C1 O1 112.05(14) . . ?
C2 C1 C5 134.61(15) . . ?
C1 C2 C3 110.09(14) . . ?
C1 C2 C9 125.60(15) . . ?
C9 C2 C3 124.29(14) . . ?
C2 C3 C4 99.66(12) . . ?
C2 C3 C10 114.66(14) . . ?
C2 C3 C23 114.54(13) . . ?
C4 C3 C10 114.17(13) . . ?
C23 C3 C4 112.30(13) . . ?
C23 C3 C10 102.09(13) . . ?
O1 C4 C3 109.68(13) . . ?
N1 C4 O1 122.89(15) . . ?
N1 C4 C3 127.38(14) . . ?
C1 C5 S1 123.25(13) . . ?
C6 C5 S1 112.11(12) . . ?
C6 C5 C1 124.62(15) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C5 C6 C7 109.43(16) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C6 C7 H7 122.9 . . ?
C8 C7 C6 114.19(17) . . ?
C8 C7 H7 122.9 . . ?
S1 C8 H8 123.6 . . ?
C7 C8 S1 112.84(13) . . ?
C7 C8 H8 123.6 . . ?
N2 C9 C2 179.1(2) . . ?
C11 C10 C3 124.00(15) . . ?
C17 C10 C3 109.11(15) . . ?
C17 C10 C11 126.88(16) . . ?
C12 C11 C10 123.27(16) . . ?
C12 C11 C16 117.31(16) . . ?
C16 C11 C10 119.42(16) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.21(17) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.78(18) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.22(18) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.86(18) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.62(18) . . ?
C15 C16 H16 119.7 . . ?
C10 C17 H17 124.5 . . ?
C10 C17 C18 111.10(15) . . ?
C18 C17 H17 124.5 . . ?
C19 C18 C17 131.05(17) . . ?
C23 C18 C17 108.63(15) . . ?
C23 C18 C19 120.31(17) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.43(17) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.73(17) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.85(17) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 121.1 . . ?
C23 C22 C21 117.82(16) . . ?
C23 C22 H22 121.1 . . ?
C18 C23 C3 109.06(15) . . ?
C22 C23 C3 129.09(15) . . ?
C22 C23 C18 121.85(16) . . ?
C25 C24 N1 119.37(15) . . ?
C29 C24 N1 120.94(15) . . ?
C29 C24 C25 119.66(16) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.42(17) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.87(17) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C30 120.57(17) . . ?
C28 C27 C26 117.70(16) . . ?
C28 C27 C30 121.73(17) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.24(17) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 120.08(16) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C30 H30A 108.4 . . ?
C27 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 C27 115.53(17) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C5 C6 C7 -1.02(18) . . . . ?
O1 C1 C2 C3 0.1(2) . . . . ?
O1 C1 C2 C9 -178.12(15) . . . . ?
O1 C1 C5 S1 -167.76(11) . . . . ?
O1 C1 C5 C6 14.1(2) . . . . ?
N1 C24 C25 C26 179.91(16) . . . . ?
N1 C24 C29 C28 -178.74(16) . . . . ?
C1 O1 C4 N1 -176.15(16) . . . . ?
C1 O1 C4 C3 1.42(17) . . . . ?
C1 C2 C3 C4 0.66(17) . . . . ?
C1 C2 C3 C10 -121.69(16) . . . . ?
C1 C2 C3 C23 120.72(16) . . . . ?
C1 C5 C6 C7 177.31(16) . . . . ?
C2 C1 C5 S1 15.1(3) . . . . ?
C2 C1 C5 C6 -163.08(19) . . . . ?
C2 C3 C4 O1 -1.24(16) . . . . ?
C2 C3 C4 N1 176.18(17) . . . . ?
C2 C3 C10 C11 55.9(2) . . . . ?
C2 C3 C10 C17 -123.37(16) . . . . ?
C2 C3 C23 C18 123.58(15) . . . . ?
C2 C3 C23 C22 -56.8(2) . . . . ?
C3 C10 C11 C12 7.7(3) . . . . ?
C3 C10 C11 C16 -172.94(16) . . . . ?
C3 C10 C17 C18 -0.8(2) . . . . ?
C4 O1 C1 C2 -0.99(19) . . . . ?
C4 O1 C1 C5 -178.81(13) . . . . ?
C4 N1 C24 C25 120.94(19) . . . . ?
C4 N1 C24 C29 -60.7(2) . . . . ?
C4 C3 C10 C11 -58.2(2) . . . . ?
C4 C3 C10 C17 122.53(16) . . . . ?
C4 C3 C23 C18 -123.67(15) . . . . ?
C4 C3 C23 C22 55.9(2) . . . . ?
C5 S1 C8 C7 -0.15(15) . . . . ?
C5 C1 C2 C3 177.33(17) . . . . ?
C5 C1 C2 C9 -0.9(3) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C6 C7 C8 S1 -0.4(2) . . . . ?
C8 S1 C5 C1 -177.67(15) . . . . ?
C8 S1 C5 C6 0.69(13) . . . . ?
C9 C2 C3 C4 178.95(16) . . . . ?
C9 C2 C3 C10 56.6(2) . . . . ?
C9 C2 C3 C23 -61.0(2) . . . . ?
C10 C3 C4 O1 121.46(15) . . . . ?
C10 C3 C4 N1 -61.1(2) . . . . ?
C10 C3 C23 C18 -0.95(17) . . . . ?
C10 C3 C23 C22 178.62(16) . . . . ?
C10 C11 C12 C13 179.80(17) . . . . ?
C10 C11 C16 C15 -179.68(18) . . . . ?
C10 C17 C18 C19 -178.48(18) . . . . ?
C10 C17 C18 C23 0.2(2) . . . . ?
C11 C10 C17 C18 179.91(16) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C17 C10 C11 C12 -173.20(18) . . . . ?
C17 C10 C11 C16 6.2(3) . . . . ?
C17 C18 C19 C20 178.26(18) . . . . ?
C17 C18 C23 C3 0.52(19) . . . . ?
C17 C18 C23 C22 -179.09(15) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C18 C23 C3 179.38(15) . . . . ?
C19 C18 C23 C22 -0.2(3) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C3 -179.08(16) . . . . ?
C21 C22 C23 C18 0.4(2) . . . . ?
C23 C3 C4 O1 -122.93(14) . . . . ?
C23 C3 C4 N1 54.5(2) . . . . ?
C23 C3 C10 C11 -179.64(15) . . . . ?
C23 C3 C10 C17 1.09(17) . . . . ?
C23 C18 C19 C20 -0.3(3) . . . . ?
C24 N1 C4 O1 -3.9(3) . . . . ?
C24 N1 C4 C3 178.97(16) . . . . ?
C24 C25 C26 C27 -1.7(3) . . . . ?
C25 C24 C29 C28 -0.4(3) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C25 C26 C27 C30 -179.37(19) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C26 C27 C30 C31 159.6(2) . . . . ?
C27 C28 C29 C24 -0.7(3) . . . . ?
C28 C27 C30 C31 -20.4(3) . . . . ?
C29 C24 C25 C26 1.6(3) . . . . ?
C30 C27 C28 C29 -179.45(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.827
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# 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_k10911-jjw-a(tpg65)
_database_code_depnum_ccdc_archive 'CCDC 2091402'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H24 N2 O3)'
_chemical_formula_sum            'C60 H48 N4 O6'
_chemical_formula_weight         921.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H24 O3 N2'
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'

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

_cell_length_a                   9.5348(2)
_cell_length_b                   10.9372(2)
_cell_length_c                   26.0649(5)
_cell_angle_alpha                97.414(2)
_cell_angle_beta                 91.066(2)
_cell_angle_gamma                114.383(2)
_cell_volume                     2447.22(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24785
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9990
_cell_measurement_theta_min      2.0630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49294
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.057
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  -8.00   0.50   18.62    --   10.60 -61.00-121.00   52
  2  ω     22.00  61.00   0.50   18.62    --   10.60  61.00  16.00   78
  3  ω    -51.00 -10.00   0.50   18.62    --  -10.90 -61.00-121.00   82
  4  ω     20.00  45.00   0.50   18.62    --  -10.90  61.00  16.00   50
  5  ω     -4.00  22.00   0.50   18.62    --   10.60  82.00  90.00   52
  6  ω     32.00  68.00   0.50   18.62    --   10.60  77.00 150.00   72
  7  ω    -16.00 100.00   0.50   18.62    --   10.60  82.00-180.00  232
  8  ω    -15.00  99.00   0.50   18.62    --   10.60  77.00 120.00  228
  9  ω    -14.00 100.00   0.50   18.62    --   10.60  82.00-120.00  228
 10  ω    -75.00   0.00   0.50   18.62    --   10.60 -82.00 150.00  150
 11  ω     -4.00  30.00   0.50   18.62    --   10.60  57.00  90.00   68
 12  ω     54.00  80.00   0.50   18.62    --   10.60  57.00  90.00   52
 13  ω    -15.00 100.00   0.50   18.62    --   10.60  82.00 -30.00  230
 14  ω    -17.00  95.00   0.50   18.62    --   10.60  82.00  60.00  224
 15  ω    -71.00 -45.00   0.50   18.62    --   10.60 -77.00 120.00   52
 16  ω    -22.00   3.00   0.50   18.62    --   10.60 -77.00 120.00   50
 17  ω    -68.00   5.00   0.50   18.62    --  -10.90 -38.00-120.00  146
 18  ω    -25.00   1.00   0.50   18.62    --  -10.90 -82.00 -90.00   52
 19  ω    -35.00  71.00   0.50   18.62    --  -10.90  77.00-150.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0269483000
_diffrn_orient_matrix_UB_12      0.0684888000
_diffrn_orient_matrix_UB_13      0.0120465000
_diffrn_orient_matrix_UB_21      0.0635492000
_diffrn_orient_matrix_UB_22      0.0184811000
_diffrn_orient_matrix_UB_23      -0.0156224000
_diffrn_orient_matrix_UB_31      -0.0441452000
_diffrn_orient_matrix_UB_32      0.0124296000
_diffrn_orient_matrix_UB_33      -0.0192015000
_diffrn_oxdiff_digest_frames     
;
0118a220793cbef2a030bdb9279ebb52bd000257835
;
_diffrn_oxdiff_digest_hkl        
;
01fe5fdad74bd899d6bfdccaab74e149bf9774
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8007
_reflns_number_total             10225
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.083
_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)+(0.0471P)²+0.3829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C53(H53B,H53A)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C51(H51), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7C,H7A,H7B), C8(H8A,H8B,H8C), C36(H36B,H36A,H36C),
 C37(H37C,H37A,H37B), C38(H38A,H38C,H38B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.33563(10) 0.00343(8) 0.81512(3) 0.0232(2) Uani 1 1 d . . . . .
O2 O -0.19634(11) 0.01464(10) 0.93599(4) 0.0328(2) Uani 1 1 d . . . . .
O3 O -0.11282(11) 0.15185(10) 1.01603(4) 0.0360(2) Uani 1 1 d . . . . .
N1 N 0.37039(12) -0.05350(10) 0.89698(4) 0.0213(2) Uani 1 1 d . . . . .
N2 N 0.33034(15) 0.44070(12) 0.83244(5) 0.0394(3) Uani 1 1 d . . . . .
C1 C 0.35691(14) 0.02723(12) 0.86987(5) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.35702(14) 0.16574(12) 0.88871(5) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.34704(14) 0.21384(12) 0.83723(5) 0.0212(3) Uani 1 1 d . . . . .
C4 C 0.33274(14) 0.11644(12) 0.79777(5) 0.0208(3) Uani 1 1 d . . . . .
C5 C 0.36079(14) -0.18942(12) 0.87408(5) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.19956(15) -0.27698(13) 0.84775(6) 0.0298(3) Uani 1 1 d . . . . .
H6A H 0.123839 -0.281593 0.872091 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.190975 -0.366791 0.835863 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.182385 -0.237676 0.818718 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.48524(16) -0.17615(14) 0.83633(5) 0.0297(3) Uani 1 1 d . . . . .
H7C H 0.583904 -0.111855 0.852620 0.045 Uiso 1 1 calc GR . . . .
H7A H 0.461959 -0.145398 0.805761 0.045 Uiso 1 1 calc GR . . . .
H7B H 0.488045 -0.262864 0.826904 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.38873(17) -0.25318(13) 0.91967(5) 0.0308(3) Uani 1 1 d . . . . .
H8A H 0.488647 -0.196411 0.937063 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.384411 -0.341246 0.907148 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.310721 -0.262022 0.943495 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.49330(14) 0.26366(12) 0.92698(5) 0.0217(3) Uani 1 1 d . . . . .
C10 C 0.65560(15) 0.30929(12) 0.91568(5) 0.0231(3) Uani 1 1 d . . . . .
C11 C 0.70379(16) 0.24345(13) 0.87483(5) 0.0274(3) Uani 1 1 d . . . . .
H11 H 0.630613 0.169289 0.853104 0.033 Uiso 1 1 calc R . . . .
C12 C 0.85881(16) 0.28692(15) 0.86621(6) 0.0339(3) Uani 1 1 d . . . . .
H12 H 0.888527 0.240079 0.839431 0.041 Uiso 1 1 calc R . . . .
C13 C 0.96945(17) 0.39885(15) 0.89691(6) 0.0361(3) Uani 1 1 d . . . . .
H13 H 1.073292 0.427973 0.890877 0.043 Uiso 1 1 calc R . . . .
C14 C 0.92390(17) 0.46726(15) 0.93681(6) 0.0369(4) Uani 1 1 d . . . . .
H14 H 0.997359 0.544088 0.957237 0.044 Uiso 1 1 calc R . . . .
C15 C 0.77002(16) 0.42218(13) 0.94649(5) 0.0300(3) Uani 1 1 d . . . . .
H15 H 0.741818 0.467854 0.974100 0.036 Uiso 1 1 calc R . . . .
C16 C 0.43708(15) 0.30004(12) 0.97052(5) 0.0235(3) Uani 1 1 d . . . . .
H16 H 0.498136 0.360419 0.998971 0.028 Uiso 1 1 calc R . . . .
C17 C 0.26935(15) 0.23342(12) 0.96761(5) 0.0225(3) Uani 1 1 d . . . . .
C18 C 0.16471(15) 0.23938(13) 1.00403(5) 0.0260(3) Uani 1 1 d . . . . .
H18 H 0.197140 0.291778 1.036642 0.031 Uiso 1 1 calc R . . . .
C19 C 0.01178(15) 0.16293(13) 0.98832(5) 0.0254(3) Uani 1 1 d . . . . .
C20 C -0.03793(15) 0.08211(12) 0.94025(5) 0.0248(3) Uani 1 1 d . . . . .
C21 C 0.06215(15) 0.07367(13) 0.90429(5) 0.0241(3) Uani 1 1 d . . . . .
H21 H 0.028275 0.019317 0.872082 0.029 Uiso 1 1 calc R . . . .
C22 C 0.21784(15) 0.15213(12) 0.91937(5) 0.0210(3) Uani 1 1 d . . . . .
C23 C -0.24682(16) 0.06596(14) 0.98211(5) 0.0301(3) Uani 1 1 d . . . . .
H23A H -0.303884 0.117118 0.973358 0.036 Uiso 1 1 calc R . . . .
H23B H -0.314007 -0.008613 0.998993 0.036 Uiso 1 1 calc R . . . .
C24 C 0.33818(15) 0.33903(13) 0.83384(5) 0.0251(3) Uani 1 1 d . . . . .
C25 C 0.30900(14) 0.10376(13) 0.74148(5) 0.0227(3) Uani 1 1 d . . . . .
C26 C 0.34104(16) 0.21752(15) 0.71679(5) 0.0305(3) Uani 1 1 d . . . . .
H26 H 0.382892 0.304031 0.736062 0.037 Uiso 1 1 calc R . . . .
C27 C 0.31041(17) 0.20117(17) 0.66373(6) 0.0376(4) Uani 1 1 d . . . . .
H27 H 0.330754 0.276784 0.647378 0.045 Uiso 1 1 calc R . . . .
C28 C 0.24985(17) 0.07332(18) 0.63493(6) 0.0438(4) Uani 1 1 d . . . . .
H28 H 0.228734 0.062791 0.599256 0.053 Uiso 1 1 calc R . . . .
C29 C 0.22056(17) -0.03890(17) 0.65892(5) 0.0448(4) Uani 1 1 d . . . . .
H29 H 0.180567 -0.124933 0.639282 0.054 Uiso 1 1 calc R . . . .
C30 C 0.25024(15) -0.02448(14) 0.71200(5) 0.0310(3) Uani 1 1 d . . . . .
H30 H 0.230877 -0.100583 0.727948 0.037 Uiso 1 1 calc R . . . .
O4 O 0.83121(10) 0.35076(8) 0.70188(3) 0.0244(2) Uani 1 1 d . . . . .
O5 O 0.46846(13) 0.12302(12) 0.43646(4) 0.0526(3) Uani 1 1 d . . . . .
O6 O 0.35420(12) 0.13578(12) 0.51316(4) 0.0524(3) Uani 1 1 d . . . . .
N3 N 0.83805(12) 0.16025(10) 0.65022(4) 0.0227(2) Uani 1 1 d . . . . .
N4 N 0.88679(14) 0.69101(12) 0.59585(4) 0.0329(3) Uani 1 1 d . . . . .
C31 C 0.84904(14) 0.27861(12) 0.65514(5) 0.0214(3) Uani 1 1 d . . . . .
C32 C 0.87763(14) 0.36896(12) 0.61286(5) 0.0222(3) Uani 1 1 d . . . . .
C33 C 0.86850(14) 0.49319(12) 0.64312(5) 0.0215(3) Uani 1 1 d . . . . .
C34 C 0.84282(14) 0.47578(12) 0.69278(5) 0.0214(3) Uani 1 1 d . . . . .
C35 C 0.80580(15) 0.07977(13) 0.69385(5) 0.0240(3) Uani 1 1 d . . . . .
C36 C 0.65336(18) 0.06552(17) 0.71582(7) 0.0452(4) Uani 1 1 d . . . . .
H36B H 0.626617 0.001694 0.739982 0.068 Uiso 1 1 calc GR . . . .
H36A H 0.573481 0.033762 0.688023 0.068 Uiso 1 1 calc GR . . . .
H36C H 0.664134 0.152155 0.733251 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.94083(18) 0.14603(15) 0.73516(6) 0.0361(3) Uani 1 1 d . . . . .
H37C H 0.951834 0.235841 0.748459 0.054 Uiso 1 1 calc GR . . . .
H37A H 1.033935 0.151205 0.720153 0.054 Uiso 1 1 calc GR . . . .
H37B H 0.921841 0.092825 0.762926 0.054 Uiso 1 1 calc GR . . . .
C38 C 0.79290(19) -0.06005(14) 0.67130(6) 0.0386(4) Uani 1 1 d . . . . .
H38A H 0.706075 -0.103044 0.645936 0.058 Uiso 1 1 calc GR . . . .
H38C H 0.778871 -0.114268 0.698574 0.058 Uiso 1 1 calc GR . . . .
H38B H 0.885610 -0.051178 0.655149 0.058 Uiso 1 1 calc GR . . . .
C39 C 1.02807(15) 0.39684(13) 0.58603(5) 0.0260(3) Uani 1 1 d . . . . .
C40 C 1.18282(15) 0.46204(14) 0.61367(6) 0.0309(3) Uani 1 1 d . . . . .
C41 C 1.20566(16) 0.48857(14) 0.66769(6) 0.0363(3) Uani 1 1 d . . . . .
H41 H 1.120417 0.464901 0.687310 0.044 Uiso 1 1 calc R . . . .
C42 C 1.35317(18) 0.54962(16) 0.69278(7) 0.0468(4) Uani 1 1 d . . . . .
H42 H 1.365887 0.566590 0.728844 0.056 Uiso 1 1 calc R . . . .
C43 C 1.48106(19) 0.58518(17) 0.66420(9) 0.0565(5) Uani 1 1 d . . . . .
H43 H 1.579962 0.625980 0.680893 0.068 Uiso 1 1 calc R . . . .
C44 C 1.46099(19) 0.55982(19) 0.61096(9) 0.0589(5) Uani 1 1 d . . . . .
H44 H 1.546888 0.583234 0.591657 0.071 Uiso 1 1 calc R . . . .
C45 C 1.31474(17) 0.49997(17) 0.58579(7) 0.0463(4) Uani 1 1 d . . . . .
H45 H 1.303561 0.484554 0.549703 0.056 Uiso 1 1 calc R . . . .
C46 C 0.99195(16) 0.35501(14) 0.53500(5) 0.0335(3) Uani 1 1 d . . . . .
H46 H 1.064351 0.362797 0.510753 0.040 Uiso 1 1 calc R . . . .
C47 C 0.82572(16) 0.29586(14) 0.52199(5) 0.0291(3) Uani 1 1 d . . . . .
C48 C 0.73763(18) 0.23675(16) 0.47453(5) 0.0382(4) Uani 1 1 d . . . . .
H48 H 0.782820 0.232277 0.443443 0.046 Uiso 1 1 calc R . . . .
C49 C 0.58071(18) 0.18593(15) 0.47678(5) 0.0354(3) Uani 1 1 d . . . . .
C50 C 0.51223(16) 0.19317(14) 0.52272(5) 0.0320(3) Uani 1 1 d . . . . .
C51 C 0.59600(15) 0.25206(14) 0.56966(5) 0.0294(3) Uani 1 1 d . . . . .
H51 H 0.549496 0.257690 0.600389 0.035 Uiso 1 1 calc R . . . .
C52 C 0.75493(15) 0.30252(12) 0.56792(5) 0.0235(3) Uani 1 1 d . . . . .
C53 C 0.32473(19) 0.08494(18) 0.45923(6) 0.0499(4) Uani 1 1 d . . . . .
H53B H 0.261796 0.122188 0.443037 0.060 Uiso 1 1 calc R . . . .
H53A H 0.269196 -0.013172 0.454041 0.060 Uiso 1 1 calc R . . . .
C54 C 0.87887(14) 0.60493(13) 0.61844(5) 0.0235(3) Uani 1 1 d . . . . .
C55 C 0.82816(14) 0.56064(13) 0.73866(5) 0.0218(3) Uani 1 1 d . . . . .
C56 C 0.88053(15) 0.70039(13) 0.74058(5) 0.0268(3) Uani 1 1 d . . . . .
H56 H 0.924307 0.741158 0.712161 0.032 Uiso 1 1 calc R . . . .
C57 C 0.86747(17) 0.77866(14) 0.78476(5) 0.0314(3) Uani 1 1 d . . . . .
H57 H 0.902575 0.871983 0.785838 0.038 Uiso 1 1 calc R . . . .
C58 C 0.80288(16) 0.71968(14) 0.82725(5) 0.0302(3) Uani 1 1 d . . . . .
H58 H 0.794511 0.773008 0.856809 0.036 Uiso 1 1 calc R . . . .
C59 C 0.75077(16) 0.58122(14) 0.82569(5) 0.0318(3) Uani 1 1 d . . . . .
H59 H 0.706897 0.541078 0.854219 0.038 Uiso 1 1 calc R . . . .
C60 C 0.76363(16) 0.50218(14) 0.78185(5) 0.0297(3) Uani 1 1 d . . . . .
H60 H 0.728893 0.409001 0.781141 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.4127(14) . ?
O1 C4 1.3801(14) . ?
O2 C20 1.3749(16) . ?
O2 C23 1.4360(15) . ?
O3 C19 1.3724(15) . ?
O3 C23 1.4315(17) . ?
N1 C1 1.2437(15) . ?
N1 C5 1.4937(15) . ?
N2 C24 1.1499(17) . ?
C1 C2 1.5307(16) . ?
C2 C3 1.5182(17) . ?
C2 C9 1.5354(17) . ?
C2 C22 1.5261(17) . ?
C3 C4 1.3428(17) . ?
C3 C24 1.4200(18) . ?
C4 C25 1.4603(17) . ?
C5 C6 1.5255(18) . ?
C5 C7 1.5281(18) . ?
C5 C8 1.5248(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.4656(18) . ?
C9 C16 1.3476(17) . ?
C10 C11 1.3988(18) . ?
C10 C15 1.3997(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.3859(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.4537(18) . ?
C17 C18 1.4049(17) . ?
C17 C22 1.3931(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.3696(19) . ?
C19 C20 1.3863(18) . ?
C20 C21 1.3717(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.3907(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 C26 1.3985(18) . ?
C25 C30 1.3888(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.3812(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.3826(19) . ?
C30 H30 0.9300 . ?
O4 C31 1.4164(14) . ?
O4 C34 1.3776(14) . ?
O5 C49 1.3737(17) . ?
O5 C53 1.424(2) . ?
O6 C50 1.3752(17) . ?
O6 C53 1.4210(18) . ?
N3 C31 1.2441(16) . ?
N3 C35 1.4870(16) . ?
N4 C54 1.1509(16) . ?
C31 C32 1.5281(17) . ?
C32 C33 1.5166(17) . ?
C32 C39 1.5397(17) . ?
C32 C52 1.5153(17) . ?
C33 C34 1.3448(17) . ?
C33 C54 1.4222(17) . ?
C34 C55 1.4621(17) . ?
C35 C36 1.5270(19) . ?
C35 C37 1.5227(19) . ?
C35 C38 1.5197(19) . ?
C36 H36B 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H38B 0.9600 . ?
C39 C40 1.4710(19) . ?
C39 C46 1.3389(19) . ?
C40 C41 1.395(2) . ?
C40 C45 1.401(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(2) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.4568(19) . ?
C47 C48 1.400(2) . ?
C47 C52 1.3936(17) . ?
C48 H48 0.9300 . ?
C48 C49 1.370(2) . ?
C49 C50 1.3835(19) . ?
C50 C51 1.3730(18) . ?
C51 H51 0.9300 . ?
C51 C52 1.3862(18) . ?
C53 H53B 0.9700 . ?
C53 H53A 0.9700 . ?
C55 C56 1.3919(18) . ?
C55 C60 1.3934(18) . ?
C56 H56 0.9300 . ?
C56 C57 1.3832(18) . ?
C57 H57 0.9300 . ?
C57 C58 1.3797(19) . ?
C58 H58 0.9300 . ?
C58 C59 1.3798(19) . ?
C59 H59 0.9300 . ?
C59 C60 1.3805(18) . ?
C60 H60 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C1 109.15(9) . . ?
C20 O2 C23 105.81(10) . . ?
C19 O3 C23 105.95(10) . . ?
C1 N1 C5 122.37(10) . . ?
O1 C1 C2 108.08(10) . . ?
N1 C1 O1 124.60(11) . . ?
N1 C1 C2 127.31(11) . . ?
C1 C2 C9 115.88(10) . . ?
C3 C2 C1 100.59(9) . . ?
C3 C2 C9 115.05(10) . . ?
C3 C2 C22 111.62(10) . . ?
C22 C2 C1 111.62(10) . . ?
C22 C2 C9 102.47(9) . . ?
C4 C3 C2 110.10(10) . . ?
C4 C3 C24 127.04(12) . . ?
C24 C3 C2 122.55(11) . . ?
O1 C4 C25 114.48(10) . . ?
C3 C4 O1 111.87(10) . . ?
C3 C4 C25 133.59(12) . . ?
N1 C5 C6 109.77(10) . . ?
N1 C5 C7 111.34(10) . . ?
N1 C5 C8 105.78(10) . . ?
C6 C5 C7 111.35(11) . . ?
C8 C5 C6 109.38(10) . . ?
C8 C5 C7 109.05(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7C C7 H7A 109.5 . . ?
H7C C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C2 123.88(10) . . ?
C16 C9 C2 108.59(11) . . ?
C16 C9 C10 127.52(12) . . ?
C11 C10 C9 122.62(11) . . ?
C11 C10 C15 117.17(12) . . ?
C15 C10 C9 120.21(11) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.08(13) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.72(13) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.11(14) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.43(14) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.45(13) . . ?
C14 C15 H15 119.3 . . ?
C9 C16 H16 124.1 . . ?
C9 C16 C17 111.76(11) . . ?
C17 C16 H16 124.1 . . ?
C18 C17 C16 130.84(12) . . ?
C22 C17 C16 108.10(11) . . ?
C22 C17 C18 121.05(12) . . ?
C17 C18 H18 122.2 . . ?
C19 C18 C17 115.57(12) . . ?
C19 C18 H18 122.2 . . ?
O3 C19 C20 109.99(12) . . ?
C18 C19 O3 127.22(12) . . ?
C18 C19 C20 122.78(12) . . ?
O2 C20 C19 109.73(11) . . ?
C21 C20 O2 127.61(12) . . ?
C21 C20 C19 122.65(12) . . ?
C20 C21 H21 122.4 . . ?
C20 C21 C22 115.28(12) . . ?
C22 C21 H21 122.4 . . ?
C17 C22 C2 109.05(11) . . ?
C21 C22 C2 128.31(11) . . ?
C21 C22 C17 122.64(12) . . ?
O2 C23 H23A 110.1 . . ?
O2 C23 H23B 110.1 . . ?
O3 C23 O2 108.00(10) . . ?
O3 C23 H23A 110.1 . . ?
O3 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
N2 C24 C3 178.21(14) . . ?
C26 C25 C4 121.47(12) . . ?
C30 C25 C4 119.15(12) . . ?
C30 C25 C26 119.37(12) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.88(14) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.28(15) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.08(14) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.42(15) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 119.93(14) . . ?
C29 C30 H30 120.0 . . ?
C34 O4 C31 109.06(9) . . ?
C49 O5 C53 105.95(11) . . ?
C50 O6 C53 105.79(11) . . ?
C31 N3 C35 122.73(11) . . ?
O4 C31 C32 108.35(10) . . ?
N3 C31 O4 124.50(11) . . ?
N3 C31 C32 127.11(11) . . ?
C31 C32 C39 115.39(10) . . ?
C33 C32 C31 100.42(10) . . ?
C33 C32 C39 114.99(10) . . ?
C52 C32 C31 111.30(10) . . ?
C52 C32 C33 112.64(10) . . ?
C52 C32 C39 102.54(10) . . ?
C34 C33 C32 110.44(11) . . ?
C34 C33 C54 128.24(11) . . ?
C54 C33 C32 121.24(11) . . ?
O4 C34 C55 114.05(10) . . ?
C33 C34 O4 111.72(11) . . ?
C33 C34 C55 134.22(12) . . ?
N3 C35 C36 110.88(11) . . ?
N3 C35 C37 109.23(10) . . ?
N3 C35 C38 106.28(10) . . ?
C37 C35 C36 111.89(12) . . ?
C38 C35 C36 109.08(12) . . ?
C38 C35 C37 109.33(11) . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36B C36 H36A 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
C35 C37 H37C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37C C37 H37A 109.5 . . ?
H37C C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38C 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38C C38 H38B 109.5 . . ?
C40 C39 C32 123.75(12) . . ?
C46 C39 C32 108.46(12) . . ?
C46 C39 C40 127.78(12) . . ?
C41 C40 C39 122.54(12) . . ?
C41 C40 C45 117.26(14) . . ?
C45 C40 C39 120.19(14) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.32(15) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.06(17) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.50(16) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.72(16) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.13(17) . . ?
C44 C45 H45 119.4 . . ?
C39 C46 H46 124.0 . . ?
C39 C46 C47 111.95(12) . . ?
C47 C46 H46 124.0 . . ?
C48 C47 C46 131.38(12) . . ?
C52 C47 C46 107.73(12) . . ?
C52 C47 C48 120.87(13) . . ?
C47 C48 H48 122.1 . . ?
C49 C48 C47 115.79(13) . . ?
C49 C48 H48 122.1 . . ?
O5 C49 C50 109.57(13) . . ?
C48 C49 O5 127.81(13) . . ?
C48 C49 C50 122.62(13) . . ?
O6 C50 C49 109.85(12) . . ?
C51 C50 O6 127.41(13) . . ?
C51 C50 C49 122.73(13) . . ?
C50 C51 H51 122.4 . . ?
C50 C51 C52 115.13(12) . . ?
C52 C51 H51 122.4 . . ?
C47 C52 C32 109.30(11) . . ?
C51 C52 C32 127.83(11) . . ?
C51 C52 C47 122.86(12) . . ?
O5 C53 H53B 110.0 . . ?
O5 C53 H53A 110.0 . . ?
O6 C53 O5 108.63(12) . . ?
O6 C53 H53B 110.0 . . ?
O6 C53 H53A 110.0 . . ?
H53B C53 H53A 108.3 . . ?
N4 C54 C33 176.18(13) . . ?
C56 C55 C34 121.16(11) . . ?
C56 C55 C60 118.85(12) . . ?
C60 C55 C34 119.98(11) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.01(12) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.67(13) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.70(12) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.11(13) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.65(13) . . ?
C59 C60 H60 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -4.55(12) . . . . ?
O1 C1 C2 C9 -129.26(10) . . . . ?
O1 C1 C2 C22 113.96(11) . . . . ?
O1 C4 C25 C26 -163.78(11) . . . . ?
O1 C4 C25 C30 17.58(16) . . . . ?
O2 C20 C21 C22 -178.97(12) . . . . ?
O3 C19 C20 O2 -1.05(15) . . . . ?
O3 C19 C20 C21 179.81(12) . . . . ?
N1 C1 C2 C3 176.52(12) . . . . ?
N1 C1 C2 C9 51.81(17) . . . . ?
N1 C1 C2 C22 -64.97(16) . . . . ?
C1 O1 C4 C3 -1.46(14) . . . . ?
C1 O1 C4 C25 -179.15(10) . . . . ?
C1 N1 C5 C6 -64.08(15) . . . . ?
C1 N1 C5 C7 59.68(15) . . . . ?
C1 N1 C5 C8 178.01(12) . . . . ?
C1 C2 C3 C4 3.79(13) . . . . ?
C1 C2 C3 C24 177.76(11) . . . . ?
C1 C2 C9 C10 57.96(15) . . . . ?
C1 C2 C9 C16 -123.29(12) . . . . ?
C1 C2 C22 C17 125.73(11) . . . . ?
C1 C2 C22 C21 -54.25(17) . . . . ?
C2 C3 C4 O1 -1.70(14) . . . . ?
C2 C3 C4 C25 175.40(13) . . . . ?
C2 C9 C10 C11 -16.32(18) . . . . ?
C2 C9 C10 C15 164.25(12) . . . . ?
C2 C9 C16 C17 1.41(14) . . . . ?
C3 C2 C9 C10 -58.92(15) . . . . ?
C3 C2 C9 C16 119.83(12) . . . . ?
C3 C2 C22 C17 -122.57(11) . . . . ?
C3 C2 C22 C21 57.45(16) . . . . ?
C3 C4 C25 C26 19.2(2) . . . . ?
C3 C4 C25 C30 -159.47(14) . . . . ?
C4 O1 C1 N1 -177.10(12) . . . . ?
C4 O1 C1 C2 3.94(12) . . . . ?
C4 C25 C26 C27 -176.98(12) . . . . ?
C4 C25 C30 C29 177.13(13) . . . . ?
C5 N1 C1 O1 -1.83(18) . . . . ?
C5 N1 C1 C2 176.93(11) . . . . ?
C9 C2 C3 C4 129.07(11) . . . . ?
C9 C2 C3 C24 -56.97(16) . . . . ?
C9 C2 C22 C17 1.08(13) . . . . ?
C9 C2 C22 C21 -178.90(12) . . . . ?
C9 C10 C11 C12 -178.03(12) . . . . ?
C9 C10 C15 C14 179.86(12) . . . . ?
C9 C16 C17 C18 178.43(13) . . . . ?
C9 C16 C17 C22 -0.70(15) . . . . ?
C10 C9 C16 C17 -179.90(11) . . . . ?
C10 C11 C12 C13 -1.8(2) . . . . ?
C11 C10 C15 C14 0.4(2) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C12 C13 C14 C15 1.5(2) . . . . ?
C13 C14 C15 C10 -1.9(2) . . . . ?
C15 C10 C11 C12 1.41(19) . . . . ?
C16 C9 C10 C11 165.17(13) . . . . ?
C16 C9 C10 C15 -14.3(2) . . . . ?
C16 C17 C18 C19 179.75(12) . . . . ?
C16 C17 C22 C2 -0.33(14) . . . . ?
C16 C17 C22 C21 179.65(11) . . . . ?
C17 C18 C19 O3 -179.39(12) . . . . ?
C17 C18 C19 C20 1.44(19) . . . . ?
C18 C17 C22 C2 -179.57(11) . . . . ?
C18 C17 C22 C21 0.42(19) . . . . ?
C18 C19 C20 O2 178.25(12) . . . . ?
C18 C19 C20 C21 -0.9(2) . . . . ?
C19 O3 C23 O2 6.62(14) . . . . ?
C19 C20 C21 C22 0.01(19) . . . . ?
C20 O2 C23 O3 -7.23(13) . . . . ?
C20 C21 C22 C2 -179.81(12) . . . . ?
C20 C21 C22 C17 0.21(18) . . . . ?
C22 C2 C3 C4 -114.72(12) . . . . ?
C22 C2 C3 C24 59.25(15) . . . . ?
C22 C2 C9 C10 179.75(11) . . . . ?
C22 C2 C9 C16 -1.50(13) . . . . ?
C22 C17 C18 C19 -1.21(18) . . . . ?
C23 O2 C20 C19 5.12(14) . . . . ?
C23 O2 C20 C21 -175.79(13) . . . . ?
C23 O3 C19 C18 177.23(13) . . . . ?
C23 O3 C19 C20 -3.52(14) . . . . ?
C24 C3 C4 O1 -175.33(12) . . . . ?
C24 C3 C4 C25 1.8(2) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C26 C25 C30 C29 -1.5(2) . . . . ?
C26 C27 C28 C29 -0.5(2) . . . . ?
C27 C28 C29 C30 0.6(2) . . . . ?
C28 C29 C30 C25 0.4(2) . . . . ?
C30 C25 C26 C27 1.65(19) . . . . ?
O4 C31 C32 C33 -1.26(12) . . . . ?
O4 C31 C32 C39 122.98(11) . . . . ?
O4 C31 C32 C52 -120.72(11) . . . . ?
O4 C34 C55 C56 161.07(11) . . . . ?
O4 C34 C55 C60 -17.63(17) . . . . ?
O5 C49 C50 O6 -0.31(18) . . . . ?
O5 C49 C50 C51 -179.44(14) . . . . ?
O6 C50 C51 C52 -179.77(14) . . . . ?
N3 C31 C32 C33 176.74(12) . . . . ?
N3 C31 C32 C39 -59.02(17) . . . . ?
N3 C31 C32 C52 57.28(16) . . . . ?
C31 O4 C34 C33 -0.49(14) . . . . ?
C31 O4 C34 C55 -179.25(10) . . . . ?
C31 N3 C35 C36 58.59(16) . . . . ?
C31 N3 C35 C37 -65.16(15) . . . . ?
C31 N3 C35 C38 177.00(12) . . . . ?
C31 C32 C33 C34 1.00(13) . . . . ?
C31 C32 C33 C54 -176.01(11) . . . . ?
C31 C32 C39 C40 -59.04(16) . . . . ?
C31 C32 C39 C46 122.35(13) . . . . ?
C31 C32 C52 C47 -124.87(12) . . . . ?
C31 C32 C52 C51 54.02(17) . . . . ?
C32 C33 C34 O4 -0.39(14) . . . . ?
C32 C33 C34 C55 178.04(13) . . . . ?
C32 C39 C40 C41 8.5(2) . . . . ?
C32 C39 C40 C45 -171.61(13) . . . . ?
C32 C39 C46 C47 -1.04(16) . . . . ?
C33 C32 C39 C40 57.19(16) . . . . ?
C33 C32 C39 C46 -121.41(13) . . . . ?
C33 C32 C52 C47 123.24(12) . . . . ?
C33 C32 C52 C51 -57.87(17) . . . . ?
C33 C34 C55 C56 -17.3(2) . . . . ?
C33 C34 C55 C60 163.96(14) . . . . ?
C34 O4 C31 N3 -176.92(12) . . . . ?
C34 O4 C31 C32 1.14(12) . . . . ?
C34 C55 C56 C57 -178.99(12) . . . . ?
C34 C55 C60 C59 179.20(12) . . . . ?
C35 N3 C31 O4 -0.63(18) . . . . ?
C35 N3 C31 C32 -178.33(11) . . . . ?
C39 C32 C33 C34 -123.52(12) . . . . ?
C39 C32 C33 C54 59.46(16) . . . . ?
C39 C32 C52 C47 -0.94(13) . . . . ?
C39 C32 C52 C51 177.96(13) . . . . ?
C39 C40 C41 C42 179.65(13) . . . . ?
C39 C40 C45 C44 -179.23(14) . . . . ?
C39 C46 C47 C48 -178.00(15) . . . . ?
C39 C46 C47 C52 0.43(17) . . . . ?
C40 C39 C46 C47 -179.57(12) . . . . ?
C40 C41 C42 C43 -0.1(2) . . . . ?
C41 C40 C45 C44 0.6(2) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
C43 C44 C45 C40 -0.7(3) . . . . ?
C45 C40 C41 C42 -0.2(2) . . . . ?
C46 C39 C40 C41 -173.16(14) . . . . ?
C46 C39 C40 C45 6.7(2) . . . . ?
C46 C47 C48 C49 177.53(15) . . . . ?
C46 C47 C52 C32 0.39(15) . . . . ?
C46 C47 C52 C51 -178.57(13) . . . . ?
C47 C48 C49 O5 -179.86(14) . . . . ?
C47 C48 C49 C50 0.6(2) . . . . ?
C48 C47 C52 C32 179.02(13) . . . . ?
C48 C47 C52 C51 0.1(2) . . . . ?
C48 C49 C50 O6 179.27(14) . . . . ?
C48 C49 C50 C51 0.1(2) . . . . ?
C49 O5 C53 O6 4.43(18) . . . . ?
C49 C50 C51 C52 -0.8(2) . . . . ?
C50 O6 C53 O5 -4.61(18) . . . . ?
C50 C51 C52 C32 -178.05(13) . . . . ?
C50 C51 C52 C47 0.7(2) . . . . ?
C52 C32 C33 C34 119.48(12) . . . . ?
C52 C32 C33 C54 -57.54(15) . . . . ?
C52 C32 C39 C40 179.80(11) . . . . ?
C52 C32 C39 C46 1.19(14) . . . . ?
C52 C47 C48 C49 -0.7(2) . . . . ?
C53 O5 C49 C48 177.89(16) . . . . ?
C53 O5 C49 C50 -2.56(17) . . . . ?
C53 O6 C50 C49 3.04(17) . . . . ?
C53 O6 C50 C51 -177.88(16) . . . . ?
C54 C33 C34 O4 176.36(12) . . . . ?
C54 C33 C34 C55 -5.2(2) . . . . ?
C55 C56 C57 C58 0.0(2) . . . . ?
C56 C55 C60 C59 0.5(2) . . . . ?
C56 C57 C58 C59 0.0(2) . . . . ?
C57 C58 C59 C60 0.2(2) . . . . ?
C58 C59 C60 C55 -0.4(2) . . . . ?
C60 C55 C56 C57 -0.27(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.987
_oxdiff_exptl_absorpt_empirical_full_min 0.584
