# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_3o
_database_code_depnum_ccdc_archive 'CCDC 2381131'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N O2'
_chemical_formula_sum            'C30 H27 N O2'
_chemical_formula_weight         433.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.6278(4)
_cell_length_b                   12.3083(6)
_cell_length_c                   10.9519(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.711(3)
_cell_angle_gamma                90
_cell_volume                     1157.25(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      70.012
_cell_measurement_theta_min      4.056
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1375 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.6460.
The λ/2 correction factor is Not present.
;
_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    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7672
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.189
_diffrn_reflns_theta_min         4.056
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.843
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                3559
_reflns_number_total             3988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 1381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(18)
_refine_ls_extinction_coef       0.0073(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.076
_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)+(0.0431P)²+0.0298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1013
_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:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C29(H29A,H29B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18),
 C19(H19), C24(H24), C25(H25), C26(H26)
2.d X=CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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 0.0954(2) 0.66020(15) 0.68397(16) 0.0541(5) Uani 1 1 d . . . . .
O2 O 0.4260(3) 0.3071(2) 0.97636(17) 0.0689(6) Uani 1 1 d . . . . .
N1 N 0.4477(3) 0.2308(2) 0.7870(2) 0.0601(6) Uani 1 1 d . . . . .
C1 C -0.0078(5) 0.8728(3) 0.8700(4) 0.0804(10) Uani 1 1 d . . . . .
H1A H 0.0440 0.8927 0.9496 0.097 Uiso 1 1 calc R U . . .
H1B H -0.0931 0.9231 0.8502 0.097 Uiso 1 1 calc R U . . .
C2 C -0.0710(4) 0.7583(3) 0.8756(3) 0.0653(8) Uani 1 1 d . . . . .
H2A H -0.1300 0.7406 0.7981 0.078 Uiso 1 1 calc R U . . .
H2B H -0.1408 0.7539 0.9396 0.078 Uiso 1 1 calc R U . . .
C3 C 0.0607(3) 0.6769(2) 0.9017(2) 0.0540(7) Uani 1 1 d . . . . .
H3A H 0.0177 0.6042 0.9029 0.065 Uiso 1 1 calc R U . . .
H3B H 0.1148 0.6915 0.9820 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1771(3) 0.6829(2) 0.8045(2) 0.0493(6) Uani 1 1 d . . . . .
C5 C 0.2999(3) 0.5975(2) 0.8222(2) 0.0456(6) Uani 1 1 d . . . . .
C6 C 0.2456(3) 0.4810(2) 0.8170(2) 0.0422(5) Uani 1 1 d . . . . .
H6 H 0.2199 0.4600 0.8989 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3964(3) 0.4179(2) 0.7892(2) 0.0438(5) Uani 1 1 d . . . . .
C8 C 0.3966(3) 0.3761(2) 0.6598(2) 0.0471(6) Uani 1 1 d . . . . .
C9 C 0.4250(3) 0.2657(3) 0.6642(3) 0.0552(7) Uani 1 1 d . . . . .
C10 C 0.4260(4) 0.2037(3) 0.5595(3) 0.0742(10) Uani 1 1 d . . . . .
H10 H 0.4439 0.1292 0.5638 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3997(4) 0.2560(4) 0.4485(3) 0.0847(12) Uani 1 1 d . . . . .
H11 H 0.4003 0.2160 0.3765 0.102 Uiso 1 1 calc R U . . .
C12 C 0.0417(3) 0.5565(2) 0.6642(2) 0.0473(6) Uani 1 1 d . . . . .
C13 C -0.0832(3) 0.5469(3) 0.5708(3) 0.0609(8) Uani 1 1 d . . . . .
H13 H -0.1195 0.6080 0.5268 0.073 Uiso 1 1 calc R U . . .
C14 C -0.1496(3) 0.4495(3) 0.5453(3) 0.0659(9) Uani 1 1 d . . . . .
H14 H -0.2294 0.4437 0.4820 0.079 Uiso 1 1 calc R U . . .
C15 C -0.1004(3) 0.3562(3) 0.6128(3) 0.0568(7) Uani 1 1 d . . . . .
C16 C -0.1731(4) 0.2543(4) 0.5917(3) 0.0783(11) Uani 1 1 d . . . . .
H16 H -0.2518 0.2469 0.5278 0.094 Uiso 1 1 calc R U . . .
C17 C -0.1301(5) 0.1670(3) 0.6629(4) 0.0837(12) Uani 1 1 d . . . . .
H17 H -0.1792 0.1005 0.6475 0.100 Uiso 1 1 calc R U . . .
C18 C -0.0127(4) 0.1769(3) 0.7589(3) 0.0705(9) Uani 1 1 d . . . . .
H18 H 0.0142 0.1175 0.8090 0.085 Uiso 1 1 calc R U . . .
C19 C 0.0635(3) 0.2736(2) 0.7800(3) 0.0558(7) Uani 1 1 d . . . . .
H19 H 0.1428 0.2786 0.8438 0.067 Uiso 1 1 calc R U . . .
C20 C 0.0245(3) 0.3658(2) 0.7072(2) 0.0468(6) Uani 1 1 d . . . . .
C21 C 0.1015(3) 0.4675(2) 0.7280(2) 0.0426(5) Uani 1 1 d . . . . .
C22 C 0.5277(3) 0.5000(2) 0.8227(2) 0.0517(6) Uani 1 1 d . . . . .
C23 C 0.6783(3) 0.4766(3) 0.8382(3) 0.0738(9) Uani 1 1 d . . . . .
H23A H 0.7510 0.5316 0.8561 0.089 Uiso 1 1 calc R U . . .
H23B H 0.7114 0.4051 0.8312 0.089 Uiso 1 1 calc R U . . .
C24 C 0.4545(3) 0.6056(2) 0.8299(2) 0.0519(6) Uani 1 1 d . . . . .
H24 H 0.5087 0.6709 0.8387 0.062 Uiso 1 1 calc R U . . .
C25 C 0.3703(3) 0.4284(3) 0.5477(2) 0.0617(8) Uani 1 1 d . . . . .
H25 H 0.3518 0.5028 0.5435 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3722(4) 0.3666(4) 0.4412(3) 0.0804(12) Uani 1 1 d . . . . .
H26 H 0.3550 0.3999 0.3649 0.097 Uiso 1 1 calc R U . . .
C27 C 0.4722(6) 0.1196(3) 0.8265(4) 0.0949(13) Uani 1 1 d . . . . .
H27A H 0.5716 0.0950 0.8053 0.142 Uiso 1 1 calc R U . . .
H27B H 0.3915 0.0745 0.7867 0.142 Uiso 1 1 calc R U . . .
H27C H 0.4696 0.1153 0.9138 0.142 Uiso 1 1 calc R U . . .
C28 C 0.4248(3) 0.3141(2) 0.8653(2) 0.0519(6) Uani 1 1 d . . . . .
C29 C 0.2393(4) 0.7980(2) 0.7959(3) 0.0649(8) Uani 1 1 d . . . . .
H29A H 0.3057 0.8019 0.7296 0.078 Uiso 1 1 calc R U . . .
H29B H 0.3021 0.8160 0.8716 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1073(5) 0.8809(3) 0.7731(4) 0.0818(11) Uani 1 1 d . . . . .
H30A H 0.1510 0.9535 0.7742 0.098 Uiso 1 1 calc R U . . .
H30B H 0.0527 0.8685 0.6926 0.098 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 C4 1.460(3) . ?
O1 C12 1.367(3) . ?
O2 C28 1.219(3) . ?
N1 C9 1.407(4) . ?
N1 C27 1.445(4) . ?
N1 C28 1.363(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.514(5) . ?
C1 C30 1.527(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.520(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.536(4) . ?
C4 C5 1.491(4) . ?
C4 C29 1.522(4) . ?
C5 C6 1.507(3) . ?
C5 C24 1.332(4) . ?
C6 H6 0.9800 . ?
C6 C7 1.571(3) . ?
C6 C21 1.511(3) . ?
C7 C8 1.508(3) . ?
C7 C22 1.535(4) . ?
C7 C28 1.532(4) . ?
C8 C9 1.382(4) . ?
C8 C25 1.384(4) . ?
C9 C10 1.378(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(6) . ?
C11 H11 0.9300 . ?
C11 C26 1.383(6) . ?
C12 C13 1.415(4) . ?
C12 C21 1.372(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.408(5) . ?
C15 C16 1.410(5) . ?
C15 C20 1.422(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.408(4) . ?
C20 C21 1.425(3) . ?
C22 C23 1.325(4) . ?
C22 C24 1.451(4) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.393(4) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.530(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

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
C12 O1 C4 116.6(2) . . ?
C9 N1 C27 125.2(3) . . ?
C28 N1 C9 110.9(2) . . ?
C28 N1 C27 123.4(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 C30 110.5(3) . . ?
C30 C1 H1A 109.5 . . ?
C30 C1 H1B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.8(3) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.5(2) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
O1 C4 C3 109.1(2) . . ?
O1 C4 C5 104.8(2) . . ?
O1 C4 C29 105.3(2) . . ?
C5 C4 C3 112.4(2) . . ?
C5 C4 C29 114.5(2) . . ?
C29 C4 C3 110.3(2) . . ?
C4 C5 C6 116.8(2) . . ?
C24 C5 C4 130.5(2) . . ?
C24 C5 C6 112.3(2) . . ?
C5 C6 H6 108.3 . . ?
C5 C6 C7 102.55(19) . . ?
C5 C6 C21 111.2(2) . . ?
C7 C6 H6 108.3 . . ?
C21 C6 H6 108.3 . . ?
C21 C6 C7 117.67(19) . . ?
C8 C7 C6 115.4(2) . . ?
C8 C7 C22 112.3(2) . . ?
C8 C7 C28 102.2(2) . . ?
C22 C7 C6 103.5(2) . . ?
C28 C7 C6 113.41(19) . . ?
C28 C7 C22 110.2(2) . . ?
C9 C8 C7 108.6(2) . . ?
C9 C8 C25 120.1(3) . . ?
C25 C8 C7 131.3(3) . . ?
C8 C9 N1 109.9(2) . . ?
C10 C9 N1 128.0(3) . . ?
C10 C9 C8 122.1(3) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.5(4) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C26 121.6(3) . . ?
C26 C11 H11 119.2 . . ?
O1 C12 C13 114.5(3) . . ?
O1 C12 C21 124.1(2) . . ?
C21 C12 C13 121.4(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 122.2(3) . . ?
C14 C15 C20 118.7(3) . . ?
C16 C15 C20 119.1(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C21 119.8(3) . . ?
C19 C20 C15 117.8(3) . . ?
C19 C20 C21 122.4(2) . . ?
C12 C21 C6 119.0(2) . . ?
C12 C21 C20 118.3(2) . . ?
C20 C21 C6 122.7(2) . . ?
C23 C22 C7 125.3(3) . . ?
C23 C22 C24 128.0(3) . . ?
C24 C22 C7 106.7(2) . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
C5 C24 C22 111.6(2) . . ?
C5 C24 H24 124.2 . . ?
C22 C24 H24 124.2 . . ?
C8 C25 H25 120.9 . . ?
C8 C25 C26 118.3(3) . . ?
C26 C25 H25 120.9 . . ?
C11 C26 C25 120.4(3) . . ?
C11 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 N1 126.0(3) . . ?
O2 C28 C7 126.0(3) . . ?
N1 C28 C7 108.1(2) . . ?
C4 C29 H29A 109.3 . . ?
C4 C29 H29B 109.3 . . ?
C4 C29 C30 111.7(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C1 C30 C29 111.6(3) . . ?
C1 C30 H30A 109.3 . . ?
C1 C30 H30B 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?

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 C4 C5 C6 -58.4(3) . . . . ?
O1 C4 C5 C24 113.7(3) . . . . ?
O1 C4 C29 C30 63.4(3) . . . . ?
O1 C12 C13 C14 -177.9(3) . . . . ?
O1 C12 C21 C6 -6.4(3) . . . . ?
O1 C12 C21 C20 173.6(2) . . . . ?
N1 C9 C10 C11 179.5(3) . . . . ?
C1 C2 C3 C4 -57.6(3) . . . . ?
C2 C1 C30 C29 -55.7(5) . . . . ?
C2 C3 C4 O1 -59.4(3) . . . . ?
C2 C3 C4 C5 -175.2(2) . . . . ?
C2 C3 C4 C29 55.8(3) . . . . ?
C3 C4 C5 C6 59.9(3) . . . . ?
C3 C4 C5 C24 -127.9(3) . . . . ?
C3 C4 C29 C30 -54.2(3) . . . . ?
C4 O1 C12 C13 156.9(2) . . . . ?
C4 O1 C12 C21 -23.2(3) . . . . ?
C4 C5 C6 C7 159.6(2) . . . . ?
C4 C5 C6 C21 33.0(3) . . . . ?
C4 C5 C24 C22 -168.5(2) . . . . ?
C4 C29 C30 C1 54.9(4) . . . . ?
C5 C4 C29 C30 177.9(3) . . . . ?
C5 C6 C7 C8 -105.6(2) . . . . ?
C5 C6 C7 C22 17.5(2) . . . . ?
C5 C6 C7 C28 136.9(2) . . . . ?
C5 C6 C21 C12 1.1(3) . . . . ?
C5 C6 C21 C20 -178.9(2) . . . . ?
C6 C5 C24 C22 3.9(3) . . . . ?
C6 C7 C8 C9 -125.0(2) . . . . ?
C6 C7 C8 C25 53.2(4) . . . . ?
C6 C7 C22 C23 165.4(3) . . . . ?
C6 C7 C22 C24 -16.2(3) . . . . ?
C6 C7 C28 O2 -51.0(4) . . . . ?
C6 C7 C28 N1 128.7(2) . . . . ?
C7 C6 C21 C12 -116.7(3) . . . . ?
C7 C6 C21 C20 63.3(3) . . . . ?
C7 C8 C9 N1 -1.4(3) . . . . ?
C7 C8 C9 C10 177.4(3) . . . . ?
C7 C8 C25 C26 -177.5(3) . . . . ?
C7 C22 C24 C5 8.3(3) . . . . ?
C8 C7 C22 C23 -69.4(4) . . . . ?
C8 C7 C22 C24 109.0(2) . . . . ?
C8 C7 C28 O2 -176.0(3) . . . . ?
C8 C7 C28 N1 3.7(3) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C8 C25 C26 C11 0.1(5) . . . . ?
C9 N1 C28 O2 174.8(3) . . . . ?
C9 N1 C28 C7 -4.9(3) . . . . ?
C9 C8 C25 C26 0.5(4) . . . . ?
C9 C10 C11 C26 -0.3(5) . . . . ?
C10 C11 C26 C25 -0.1(6) . . . . ?
C12 O1 C4 C3 -68.0(3) . . . . ?
C12 O1 C4 C5 52.5(3) . . . . ?
C12 O1 C4 C29 173.6(2) . . . . ?
C12 C13 C14 C15 2.0(4) . . . . ?
C13 C12 C21 C6 173.5(2) . . . . ?
C13 C12 C21 C20 -6.5(4) . . . . ?
C13 C14 C15 C16 177.0(3) . . . . ?
C13 C14 C15 C20 -1.6(4) . . . . ?
C14 C15 C16 C17 -175.8(3) . . . . ?
C14 C15 C20 C19 175.0(2) . . . . ?
C14 C15 C20 C21 -2.7(4) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C15 C20 C21 C6 -173.3(2) . . . . ?
C15 C20 C21 C12 6.7(3) . . . . ?
C16 C15 C20 C19 -3.7(4) . . . . ?
C16 C15 C20 C21 178.6(2) . . . . ?
C16 C17 C18 C19 -2.0(5) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C15 1.9(4) . . . . ?
C18 C19 C20 C21 179.5(2) . . . . ?
C19 C20 C21 C6 9.1(3) . . . . ?
C19 C20 C21 C12 -170.9(2) . . . . ?
C20 C15 C16 C17 2.8(5) . . . . ?
C21 C6 C7 C8 16.8(3) . . . . ?
C21 C6 C7 C22 139.9(2) . . . . ?
C21 C6 C7 C28 -100.8(3) . . . . ?
C21 C12 C13 C14 2.2(4) . . . . ?
C22 C7 C8 C9 116.7(3) . . . . ?
C22 C7 C8 C25 -65.2(4) . . . . ?
C22 C7 C28 O2 64.5(3) . . . . ?
C22 C7 C28 N1 -115.8(2) . . . . ?
C23 C22 C24 C5 -173.3(3) . . . . ?
C24 C5 C6 C7 -14.0(3) . . . . ?
C24 C5 C6 C21 -140.6(2) . . . . ?
C25 C8 C9 N1 -179.8(2) . . . . ?
C25 C8 C9 C10 -1.0(4) . . . . ?
C27 N1 C9 C8 176.6(3) . . . . ?
C27 N1 C9 C10 -2.1(5) . . . . ?
C27 N1 C28 O2 2.1(5) . . . . ?
C27 N1 C28 C7 -177.6(3) . . . . ?
C28 N1 C9 C8 4.1(3) . . . . ?
C28 N1 C9 C10 -174.6(3) . . . . ?
C28 C7 C8 C9 -1.4(3) . . . . ?
C28 C7 C8 C25 176.8(3) . . . . ?
C28 C7 C22 C23 43.9(3) . . . . ?
C28 C7 C22 C24 -137.7(2) . . . . ?
C29 C4 C5 C6 -173.3(2) . . . . ?
C29 C4 C5 C24 -1.1(4) . . . . ?
C30 C1 C2 C3 57.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20
_database_code_depnum_ccdc_archive 'CCDC 2381135'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H28 N2 O4 S'
_chemical_formula_sum            'C29 H28 N2 O4 S'
_chemical_formula_weight         500.59
_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      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                   7.4687(15)
_cell_length_b                   12.636(2)
_cell_length_c                   14.057(3)
_cell_angle_alpha                86.841(7)
_cell_angle_beta                 76.742(7)
_cell_angle_gamma                75.308(7)
_cell_volume                     1249.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.686
_cell_measurement_theta_min      2.231
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1519 before and 0.0834 after correction.
The Ratio of minimum to maximum transmission is 0.6914.
The λ/2 correction factor is Not present.
;
_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    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17419
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3012
_reflns_number_total             4281
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0965
_refine_ls_restrained_S_all      1.113
_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)+(0.1384P)²+2.7285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2881
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9989(5)
 0.0011(5)
2. 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, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C8(H8), C14(H14), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C18(H18), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.5285(2) 0.01239(11) 0.76000(10) 0.0420(4) Uani 1 1 d . . . . .
O1 O 0.6796(5) 0.4306(3) 0.5931(3) 0.0485(10) Uani 1 1 d . . . . .
O2 O 0.1341(5) 0.5203(3) 0.5888(3) 0.0444(10) Uani 1 1 d . . . . .
H2 H 0.1747 0.5407 0.5318 0.067 Uiso 1 1 calc R U . . .
O3 O 0.4245(7) -0.0542(3) 0.7284(3) 0.0588(12) Uani 1 1 d . . . . .
O4 O 0.6500(6) -0.0310(3) 0.8248(3) 0.0546(11) Uani 1 1 d . . . . .
N1 N 0.3700(6) 0.1197(3) 0.8142(3) 0.0344(10) Uani 1 1 d . . . . .
N2 N 0.5058(6) 0.5812(4) 0.6870(3) 0.0395(11) Uani 1 1 d . . . . .
C1 C 0.9772(11) 0.1976(6) 0.4057(5) 0.068(2) Uani 1 1 d . . . . .
H1A H 1.1116 0.1801 0.4084 0.103 Uiso 1 1 calc R U . . .
H1B H 0.9270 0.2772 0.4066 0.103 Uiso 1 1 calc R U . . .
H1C H 0.9645 0.1676 0.3455 0.103 Uiso 1 1 calc R U . . .
C2 C 0.8676(9) 0.1484(4) 0.4927(4) 0.0454(14) Uani 1 1 d . . . . .
C3 C 0.9329(8) 0.1254(5) 0.5771(4) 0.0456(14) Uani 1 1 d . . . . .
H3 H 1.0501 0.1402 0.5799 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8344(8) 0.0817(4) 0.6577(4) 0.0424(13) Uani 1 1 d . . . . .
H4 H 0.8839 0.0659 0.7148 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6636(8) 0.0609(4) 0.6552(4) 0.0376(12) Uani 1 1 d . . . . .
C6 C 0.4282(7) 0.1923(4) 0.8693(4) 0.0325(11) Uani 1 1 d . . . . .
C7 C 0.4497(7) 0.2937(4) 0.8295(4) 0.0310(11) Uani 1 1 d . . . . .
C8 C 0.4118(7) 0.3169(4) 0.7283(4) 0.0318(11) Uani 1 1 d . . . . .
H8 H 0.5281 0.2771 0.6810 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3620(7) 0.4359(4) 0.6923(4) 0.0323(11) Uani 1 1 d . . . . .
C10 C 0.2415(7) 0.5240(4) 0.7645(4) 0.0357(12) Uani 1 1 d . . . . .
C11 C 0.0708(9) 0.5322(5) 0.8294(4) 0.0517(15) Uani 1 1 d . . . . .
H11 H 0.0102 0.4737 0.8381 0.062 Uiso 1 1 calc R U . . .
C12 C -0.0116(10) 0.6300(6) 0.8828(5) 0.0673(19) Uani 1 1 d . . . . .
H12 H -0.1284 0.6369 0.9293 0.081 Uiso 1 1 calc R U . . .
C13 C 0.0732(11) 0.7159(6) 0.8691(5) 0.0656(19) Uani 1 1 d . . . . .
H13 H 0.0119 0.7820 0.9045 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2095(7) 0.1727(4) 0.7687(4) 0.0362(12) Uani 1 1 d . . . . .
H14 H 0.1975 0.1204 0.7211 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0270(8) 0.1985(5) 0.8484(4) 0.0453(14) Uani 1 1 d . . . . .
H15A H -0.0819 0.2311 0.8183 0.054 Uiso 1 1 calc R U . . .
H15B H 0.0351 0.2530 0.8942 0.054 Uiso 1 1 calc R U . . .
C16 C -0.0074(9) 0.0961(6) 0.9054(5) 0.0608(18) Uani 1 1 d . . . . .
H16A H -0.0115 0.0410 0.8601 0.091 Uiso 1 1 calc R U . . .
H16B H -0.1285 0.1152 0.9535 0.091 Uiso 1 1 calc R U . . .
H16C H 0.0958 0.0665 0.9392 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2496(7) 0.2736(4) 0.7141(4) 0.0353(12) Uani 1 1 d . . . . .
C18 C 0.2465(10) 0.7077(5) 0.8045(5) 0.0521(15) Uani 1 1 d . . . . .
H18 H 0.3061 0.7667 0.7950 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3291(8) 0.6103(4) 0.7546(4) 0.0380(12) Uani 1 1 d . . . . .
C20 C 0.6465(9) 0.6455(5) 0.6676(5) 0.0592(17) Uani 1 1 d . . . . .
H20A H 0.7693 0.5999 0.6340 0.089 Uiso 1 1 calc R U . . .
H20B H 0.6585 0.6720 0.7295 0.089 Uiso 1 1 calc R U . . .
H20C H 0.6063 0.7080 0.6263 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5350(8) 0.4793(5) 0.6503(4) 0.0396(13) Uani 1 1 d . . . . .
C22 C 0.2589(8) 0.4237(4) 0.6095(4) 0.0352(12) Uani 1 1 d . . . . .
H22 H 0.3565 0.3970 0.5486 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1618(8) 0.3333(4) 0.6496(4) 0.0401(13) Uani 1 1 d . . . . .
H23 H 0.0539 0.3212 0.6312 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4533(8) 0.1642(5) 0.9632(4) 0.0407(13) Uani 1 1 d . . . . .
H24 H 0.4326 0.0969 0.9910 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5083(8) 0.2343(5) 1.0154(4) 0.0488(15) Uani 1 1 d . . . . .
H25 H 0.5259 0.2153 1.0795 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5381(8) 0.3327(5) 0.9749(4) 0.0475(14) Uani 1 1 d . . . . .
H26 H 0.5795 0.3800 1.0105 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5074(8) 0.3617(5) 0.8825(4) 0.0413(13) Uani 1 1 d . . . . .
H27 H 0.5266 0.4296 0.8554 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5956(9) 0.0819(5) 0.5703(4) 0.0466(14) Uani 1 1 d . . . . .
H28 H 0.4795 0.0659 0.5670 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6971(9) 0.1256(5) 0.4914(4) 0.0480(15) Uani 1 1 d . . . . .
H29 H 0.6487 0.1407 0.4339 0.058 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 O3 1.428(4) . ?
S1 O4 1.423(4) . ?
S1 N1 1.645(4) . ?
S1 C5 1.760(6) . ?
O1 C21 1.229(7) . ?
O2 H2 0.8400 . ?
O2 C22 1.397(6) . ?
N1 C6 1.438(6) . ?
N1 C14 1.480(6) . ?
N2 C19 1.413(7) . ?
N2 C20 1.455(7) . ?
N2 C21 1.360(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(9) . ?
C2 C3 1.373(8) . ?
C2 C29 1.380(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(8) . ?
C5 C28 1.388(8) . ?
C6 C7 1.401(7) . ?
C6 C24 1.389(7) . ?
C7 C8 1.512(7) . ?
C7 C27 1.373(7) . ?
C8 H8 1.0000 . ?
C8 C9 1.540(6) . ?
C8 C17 1.506(7) . ?
C9 C10 1.510(7) . ?
C9 C21 1.514(7) . ?
C9 C22 1.569(7) . ?
C10 C11 1.370(8) . ?
C10 C19 1.393(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(11) . ?
C13 H13 0.9500 . ?
C13 C18 1.383(10) . ?
C14 H14 1.0000 . ?
C14 C15 1.528(8) . ?
C14 C17 1.512(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C23 1.330(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.520(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.374(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.367(9) . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 N1 106.3(3) . . ?
O3 S1 C5 107.8(3) . . ?
O4 S1 O3 120.1(3) . . ?
O4 S1 N1 107.2(2) . . ?
O4 S1 C5 108.2(3) . . ?
N1 S1 C5 106.7(2) . . ?
C22 O2 H2 109.5 . . ?
C6 N1 S1 119.3(3) . . ?
C6 N1 C14 114.7(4) . . ?
C14 N1 S1 118.7(3) . . ?
C19 N2 C20 124.7(5) . . ?
C21 N2 C19 110.6(4) . . ?
C21 N2 C20 124.3(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.2(6) . . ?
C3 C2 C29 117.3(5) . . ?
C29 C2 C1 121.5(6) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(6) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 S1 120.3(4) . . ?
C4 C5 C28 119.4(5) . . ?
C28 C5 S1 120.3(4) . . ?
C7 C6 N1 119.4(4) . . ?
C24 C6 N1 120.0(5) . . ?
C24 C6 C7 120.5(5) . . ?
C6 C7 C8 115.7(4) . . ?
C27 C7 C6 118.8(5) . . ?
C27 C7 C8 125.4(5) . . ?
C7 C8 H8 107.0 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 107.0 . . ?
C17 C8 C7 112.3(4) . . ?
C17 C8 H8 107.0 . . ?
C17 C8 C9 103.1(4) . . ?
C8 C9 C22 101.0(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 C21 102.5(4) . . ?
C10 C9 C22 111.3(4) . . ?
C21 C9 C8 113.2(4) . . ?
C21 C9 C22 110.2(4) . . ?
C11 C10 C9 131.9(5) . . ?
C11 C10 C19 119.9(5) . . ?
C19 C10 C9 108.1(4) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.9(6) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C18 121.1(6) . . ?
C18 C13 H13 119.5 . . ?
N1 C14 H14 108.7 . . ?
N1 C14 C15 108.7(4) . . ?
N1 C14 C17 109.4(4) . . ?
C15 C14 H14 108.7 . . ?
C17 C14 H14 108.7 . . ?
C17 C14 C15 112.6(4) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 111.9(5) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 C14 119.8(4) . . ?
C23 C17 C8 111.2(5) . . ?
C23 C17 C14 129.0(5) . . ?
C13 C18 H18 121.4 . . ?
C19 C18 C13 117.2(6) . . ?
C19 C18 H18 121.4 . . ?
C10 C19 N2 109.6(5) . . ?
C18 C19 N2 127.9(5) . . ?
C18 C19 C10 122.5(5) . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 N2 125.2(5) . . ?
O1 C21 C9 125.9(5) . . ?
N2 C21 C9 108.9(5) . . ?
O2 C22 C9 114.0(4) . . ?
O2 C22 H22 109.0 . . ?
O2 C22 C23 113.7(4) . . ?
C9 C22 H22 109.0 . . ?
C23 C22 C9 101.9(4) . . ?
C23 C22 H22 109.0 . . ?
C17 C23 C22 110.2(5) . . ?
C17 C23 H23 124.9 . . ?
C22 C23 H23 124.9 . . ?
C6 C24 H24 120.2 . . ?
C25 C24 C6 119.5(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C7 C27 C26 120.8(5) . . ?
C7 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C5 C28 H28 120.3 . . ?
C29 C28 C5 119.5(6) . . ?
C29 C28 H28 120.3 . . ?
C2 C29 H29 119.0 . . ?
C28 C29 C2 122.0(5) . . ?
C28 C29 H29 119.0 . . ?

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 N1 C6 C7 104.2(5) . . . . ?
S1 N1 C6 C24 -79.0(6) . . . . ?
S1 N1 C14 C15 136.3(4) . . . . ?
S1 N1 C14 C17 -100.4(4) . . . . ?
S1 C5 C28 C29 176.2(4) . . . . ?
O2 C22 C23 C17 -145.9(5) . . . . ?
O3 S1 N1 C6 168.9(4) . . . . ?
O3 S1 N1 C14 -42.6(4) . . . . ?
O3 S1 C5 C4 -149.7(4) . . . . ?
O3 S1 C5 C28 32.4(5) . . . . ?
O4 S1 N1 C6 39.4(4) . . . . ?
O4 S1 N1 C14 -172.1(4) . . . . ?
O4 S1 C5 C4 -18.5(5) . . . . ?
O4 S1 C5 C28 163.6(4) . . . . ?
N1 S1 C5 C4 96.5(5) . . . . ?
N1 S1 C5 C28 -81.4(5) . . . . ?
N1 C6 C7 C8 -1.1(7) . . . . ?
N1 C6 C7 C27 -179.3(5) . . . . ?
N1 C6 C24 C25 -179.8(5) . . . . ?
N1 C14 C15 C16 -56.5(6) . . . . ?
N1 C14 C17 C8 -11.6(7) . . . . ?
N1 C14 C17 C23 166.7(5) . . . . ?
C1 C2 C3 C4 179.3(6) . . . . ?
C1 C2 C29 C28 -179.4(6) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C2 C29 C28 0.0(8) . . . . ?
C3 C4 C5 S1 -176.3(4) . . . . ?
C3 C4 C5 C28 1.7(8) . . . . ?
C4 C5 C28 C29 -1.8(8) . . . . ?
C5 S1 N1 C6 -76.3(4) . . . . ?
C5 S1 N1 C14 72.2(4) . . . . ?
C5 C28 C29 C2 0.9(9) . . . . ?
C6 N1 C14 C15 -73.8(5) . . . . ?
C6 N1 C14 C17 49.5(6) . . . . ?
C6 C7 C8 C9 158.5(4) . . . . ?
C6 C7 C8 C17 37.4(6) . . . . ?
C6 C7 C27 C26 -2.1(8) . . . . ?
C6 C24 C25 C26 0.2(9) . . . . ?
C7 C6 C24 C25 -3.1(8) . . . . ?
C7 C8 C9 C10 -36.3(7) . . . . ?
C7 C8 C9 C21 83.9(6) . . . . ?
C7 C8 C9 C22 -158.3(4) . . . . ?
C7 C8 C17 C14 -30.4(7) . . . . ?
C7 C8 C17 C23 151.0(5) . . . . ?
C8 C7 C27 C26 179.9(5) . . . . ?
C8 C9 C10 C11 -51.2(8) . . . . ?
C8 C9 C10 C19 131.5(5) . . . . ?
C8 C9 C21 O1 45.2(7) . . . . ?
C8 C9 C21 N2 -134.2(4) . . . . ?
C8 C9 C22 O2 156.2(4) . . . . ?
C8 C9 C22 C23 33.3(5) . . . . ?
C8 C17 C23 C22 1.6(6) . . . . ?
C9 C8 C17 C14 -160.7(4) . . . . ?
C9 C8 C17 C23 20.7(6) . . . . ?
C9 C10 C11 C12 -175.7(6) . . . . ?
C9 C10 C19 N2 -4.8(6) . . . . ?
C9 C10 C19 C18 174.4(5) . . . . ?
C9 C22 C23 C17 -22.7(6) . . . . ?
C10 C9 C21 O1 174.2(5) . . . . ?
C10 C9 C21 N2 -5.2(5) . . . . ?
C10 C9 C22 O2 29.2(6) . . . . ?
C10 C9 C22 C23 -93.7(5) . . . . ?
C10 C11 C12 C13 1.4(11) . . . . ?
C11 C10 C19 N2 177.5(5) . . . . ?
C11 C10 C19 C18 -3.3(8) . . . . ?
C11 C12 C13 C18 -2.3(12) . . . . ?
C12 C13 C18 C19 0.3(10) . . . . ?
C13 C18 C19 N2 -178.5(6) . . . . ?
C13 C18 C19 C10 2.5(9) . . . . ?
C14 N1 C6 C7 -45.5(6) . . . . ?
C14 N1 C6 C24 131.2(5) . . . . ?
C14 C17 C23 C22 -176.8(5) . . . . ?
C15 C14 C17 C8 109.4(5) . . . . ?
C15 C14 C17 C23 -72.3(7) . . . . ?
C17 C8 C9 C10 89.3(5) . . . . ?
C17 C8 C9 C21 -150.5(4) . . . . ?
C17 C8 C9 C22 -32.7(5) . . . . ?
C17 C14 C15 C16 -177.9(5) . . . . ?
C19 N2 C21 O1 -176.8(5) . . . . ?
C19 N2 C21 C9 2.6(6) . . . . ?
C19 C10 C11 C12 1.2(9) . . . . ?
C20 N2 C19 C10 -172.0(5) . . . . ?
C20 N2 C19 C18 8.8(9) . . . . ?
C20 N2 C21 O1 -3.3(9) . . . . ?
C20 N2 C21 C9 176.1(5) . . . . ?
C21 N2 C19 C10 1.5(6) . . . . ?
C21 N2 C19 C18 -177.7(5) . . . . ?
C21 C9 C10 C11 -176.8(6) . . . . ?
C21 C9 C10 C19 6.0(5) . . . . ?
C21 C9 C22 O2 -83.8(5) . . . . ?
C21 C9 C22 C23 153.3(4) . . . . ?
C22 C9 C10 C11 65.4(7) . . . . ?
C22 C9 C10 C19 -111.8(5) . . . . ?
C22 C9 C21 O1 -67.2(7) . . . . ?
C22 C9 C21 N2 113.4(5) . . . . ?
C24 C6 C7 C8 -177.8(5) . . . . ?
C24 C6 C7 C27 4.0(8) . . . . ?
C24 C25 C26 C27 1.8(9) . . . . ?
C25 C26 C27 C7 -0.8(9) . . . . ?
C27 C7 C8 C9 -23.4(7) . . . . ?
C27 C7 C8 C17 -144.6(5) . . . . ?
C29 C2 C3 C4 -0.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9989(5)
2 0.0011(5)

####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 2381134'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2024-05-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 F3 N O2'
_chemical_formula_sum            'C28 H20 F3 N O2'
_chemical_formula_weight         459.45
_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'
F F 0.0171 0.0103 '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                   9.9196(10)
_cell_length_b                   9.9973(9)
_cell_length_c                   11.8824(11)
_cell_angle_alpha                91.791(4)
_cell_angle_beta                 104.104(4)
_cell_angle_gamma                102.384(3)
_cell_volume                     1111.91(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6042
_cell_measurement_temperature    227(2)
_cell_measurement_theta_max      26.180
_cell_measurement_theta_min      2.175
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1603 before and 0.0995 after correction.
The Ratio of minimum to maximum transmission is 0.5190.
The λ/2 correction factor is Not present.
;
_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    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18358
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      227.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3218
_reflns_number_total             5062
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.055
_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)+(0.1166P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2161
_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:
 C2(H2), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C27(H27), C3(H3), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 0.16139(16) 0.59609(18) 0.00923(14) 0.0648(5) Uani 1 1 d . . . . .
O2 O 0.55501(18) 1.08542(16) 0.17024(15) 0.0652(5) Uani 1 1 d . . . . .
C1 C 0.2846(2) 0.8646(2) 0.15536(18) 0.0464(5) Uani 1 1 d . . . . .
C2 C 0.4425(2) 0.7783(2) 0.10331(16) 0.0422(5) Uani 1 1 d . . . . .
H2 H 0.5282 0.8165 0.0758 0.051 Uiso 1 1 calc R U . . .
N3 N 0.62434(19) 1.01386(18) 0.35214(16) 0.0525(5) Uani 1 1 d . . . . .
C28 C -0.1335(3) 0.5314(3) 0.3836(2) 0.0728(7) Uani 1 1 d . . . . .
H28 H -0.1710 0.4561 0.4210 0.087 Uiso 1 1 calc R U . . .
C27 C -0.1576(3) 0.6566(3) 0.4054(3) 0.0761(8) Uani 1 1 d . . . . .
H27 H -0.2147 0.6672 0.4561 0.091 Uiso 1 1 calc R U . . .
C3 C -0.0994(2) 0.7687(3) 0.3543(2) 0.0634(6) Uani 1 1 d . . . . .
H3 H -0.1163 0.8552 0.3712 0.076 Uiso 1 1 calc R U . . .
C4 C -0.0159(2) 0.7555(2) 0.27786(18) 0.0499(5) Uani 1 1 d . . . . .
C5 C 0.0604(2) 0.8752(2) 0.2297(2) 0.0528(5) Uani 1 1 d . . . . .
C6 C 0.1743(2) 0.8737(2) 0.19157(19) 0.0503(5) Uani 1 1 d . . . . .
C7 C 0.3087(2) 0.8272(2) 0.03812(18) 0.0487(5) Uani 1 1 d . . . . .
H7 H 0.3361 0.9106 -0.0014 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4136(2) 0.6252(2) 0.10588(16) 0.0429(5) Uani 1 1 d . . . . .
C9 C 0.2772(2) 0.5431(2) 0.06068(18) 0.0505(5) Uani 1 1 d . . . . .
C10 C 0.2495(3) 0.4015(3) 0.0668(2) 0.0647(7) Uani 1 1 d . . . . .
H10 H 0.1565 0.3476 0.0369 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3591(3) 0.3406(2) 0.1168(2) 0.0678(7) Uani 1 1 d . . . . .
H11 H 0.3407 0.2450 0.1212 0.081 Uiso 1 1 calc R U . . .
C12 C 0.0039(3) 0.6252(2) 0.2529(2) 0.0584(6) Uani 1 1 d . . . . .
H12 H 0.0569 0.6127 0.1992 0.070 Uiso 1 1 calc R U . . .
C13 C -0.0533(3) 0.5142(3) 0.3059(2) 0.0697(7) Uani 1 1 d . . . . .
H13 H -0.0380 0.4270 0.2894 0.084 Uiso 1 1 calc R U . . .
C14 C 0.1969(3) 0.7207(3) -0.0438(2) 0.0636(6) Uani 1 1 d . . . . .
H14A H 0.1109 0.7563 -0.0706 0.076 Uiso 1 1 calc R U . . .
H14B H 0.2310 0.7013 -0.1120 0.076 Uiso 1 1 calc R U . . .
C15 C 0.4380(2) 0.85999(19) 0.21925(17) 0.0408(5) Uani 1 1 d . . . . .
C16 C 0.4684(2) 0.8045(2) 0.33554(17) 0.0431(5) Uani 1 1 d . . . . .
C17 C 0.4096(3) 0.6849(2) 0.3764(2) 0.0541(6) Uani 1 1 d . . . . .
H17 H 0.3349 0.6191 0.3267 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4618(3) 0.6619(3) 0.4925(2) 0.0692(8) Uani 1 1 d . . . . .
H18 H 0.4222 0.5799 0.5209 0.083 Uiso 1 1 calc R U . . .
C19 C 0.5703(3) 0.7577(4) 0.5654(2) 0.0784(9) Uani 1 1 d . . . . .
H19 H 0.6039 0.7404 0.6434 0.094 Uiso 1 1 calc R U . . .
C20 C 0.6313(3) 0.8792(3) 0.5267(2) 0.0691(7) Uani 1 1 d . . . . .
H20 H 0.7051 0.9451 0.5771 0.083 Uiso 1 1 calc R U . . .
C21 C 0.5799(2) 0.9004(2) 0.41128(18) 0.0491(5) Uani 1 1 d . . . . .
C22 C 0.7386(3) 1.1325(3) 0.4035(3) 0.0763(8) Uani 1 1 d . . . . .
H22A H 0.7485 1.1977 0.3455 0.114 Uiso 1 1 calc R U . . .
H22B H 0.8274 1.1034 0.4304 0.114 Uiso 1 1 calc R U . . .
H22C H 0.7165 1.1758 0.4688 0.114 Uiso 1 1 calc R U . . .
C23 C 0.5433(2) 1.0010(2) 0.24044(19) 0.0470(5) Uani 1 1 d . . . . .
C24 C 0.5226(2) 0.5602(2) 0.15459(18) 0.0502(5) Uani 1 1 d . . . . .
H24 H 0.6162 0.6130 0.1840 0.060 Uiso 1 1 calc R U . . .
C25 C 0.4952(3) 0.4191(2) 0.1603(2) 0.0602(6) Uani 1 1 d . . . . .
H25 H 0.5698 0.3771 0.1939 0.072 Uiso 1 1 calc R U . . .
C26 C 0.0115(3) 1.0064(3) 0.2264(3) 0.0745(8) Uani 1 1 d . . . . .
F27 F -0.12902(17) 0.98621(19) 0.17692(19) 0.1012(6) Uani 1 1 d . . . . .
F28 F 0.0781(2) 1.09901(19) 0.1702(2) 0.1198(8) Uani 1 1 d . . . . .
F29 F 0.02941(19) 1.06816(17) 0.3343(2) 0.1025(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 C9 1.383(3) . ?
O1 C14 1.429(3) . ?
O2 C23 1.213(2) . ?
C1 C6 1.288(3) . ?
C1 C7 1.518(3) . ?
C1 C15 1.537(3) . ?
C2 H2 0.9900 . ?
C2 C7 1.549(3) . ?
C2 C8 1.499(3) . ?
C2 C15 1.594(3) . ?
N3 C21 1.400(3) . ?
N3 C22 1.451(3) . ?
N3 C23 1.360(3) . ?
C28 H28 0.9400 . ?
C28 C27 1.353(4) . ?
C28 C13 1.385(4) . ?
C27 H27 0.9400 . ?
C27 C3 1.377(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.391(3) . ?
C4 C5 1.482(3) . ?
C4 C12 1.393(3) . ?
C5 C6 1.319(3) . ?
C5 C26 1.491(4) . ?
C7 H7 0.9900 . ?
C7 C14 1.487(3) . ?
C8 C9 1.391(3) . ?
C8 C24 1.395(3) . ?
C9 C10 1.390(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.377(4) . ?
C11 H11 0.9400 . ?
C11 C25 1.373(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9400 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.492(3) . ?
C15 C23 1.537(3) . ?
C16 C17 1.371(3) . ?
C16 C21 1.400(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.395(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9400 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.382(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24 0.9400 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9400 . ?
C26 F27 1.343(3) . ?
C26 F28 1.316(3) . ?
C26 F29 1.359(4) . ?

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
C9 O1 C14 114.46(16) . . ?
C6 C1 C7 134.6(2) . . ?
C6 C1 C15 132.62(19) . . ?
C7 C1 C15 91.80(15) . . ?
C7 C2 H2 113.1 . . ?
C7 C2 C15 88.53(14) . . ?
C8 C2 H2 113.1 . . ?
C8 C2 C7 112.23(16) . . ?
C8 C2 C15 114.68(15) . . ?
C15 C2 H2 113.1 . . ?
C21 N3 C22 124.9(2) . . ?
C23 N3 C21 111.23(17) . . ?
C23 N3 C22 123.9(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C13 119.9(2) . . ?
C13 C28 H28 120.1 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C3 120.8(3) . . ?
C3 C27 H27 119.6 . . ?
C27 C3 H3 119.6 . . ?
C27 C3 C4 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 122.6(2) . . ?
C3 C4 C12 117.9(2) . . ?
C12 C4 C5 119.3(2) . . ?
C4 C5 C26 119.9(2) . . ?
C6 C5 C4 123.1(2) . . ?
C6 C5 C26 117.0(2) . . ?
C1 C6 C5 176.6(2) . . ?
C1 C7 C2 88.67(15) . . ?
C1 C7 H7 110.9 . . ?
C2 C7 H7 110.9 . . ?
C14 C7 C1 118.49(18) . . ?
C14 C7 C2 115.29(18) . . ?
C14 C7 H7 110.9 . . ?
C9 C8 C2 121.23(19) . . ?
C9 C8 C24 117.7(2) . . ?
C24 C8 C2 121.04(18) . . ?
O1 C9 C8 122.7(2) . . ?
O1 C9 C10 116.1(2) . . ?
C10 C9 C8 121.2(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C25 C11 C10 120.3(2) . . ?
C25 C11 H11 119.9 . . ?
C4 C12 H12 119.7 . . ?
C13 C12 C4 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C28 C13 H13 120.0 . . ?
C12 C13 C28 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
O1 C14 C7 112.01(18) . . ?
O1 C14 H14A 109.2 . . ?
O1 C14 H14B 109.2 . . ?
C7 C14 H14A 109.2 . . ?
C7 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C1 C15 C2 86.40(14) . . ?
C16 C15 C1 120.54(16) . . ?
C16 C15 C2 122.60(16) . . ?
C16 C15 C23 102.94(17) . . ?
C23 C15 C1 113.60(16) . . ?
C23 C15 C2 110.73(15) . . ?
C17 C16 C15 132.70(19) . . ?
C17 C16 C21 119.16(19) . . ?
C21 C16 C15 108.13(17) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.6(3) . . ?
C21 C20 H20 121.2 . . ?
C16 C21 N3 109.85(18) . . ?
C20 C21 N3 128.2(2) . . ?
C20 C21 C16 121.9(2) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 N3 125.6(2) . . ?
O2 C23 C15 126.7(2) . . ?
N3 C23 C15 107.73(17) . . ?
C8 C24 H24 119.5 . . ?
C25 C24 C8 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C11 C25 C24 120.0(2) . . ?
C11 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
F27 C26 C5 111.9(2) . . ?
F27 C26 F29 104.4(2) . . ?
F28 C26 C5 113.7(2) . . ?
F28 C26 F27 107.4(2) . . ?
F28 C26 F29 106.0(3) . . ?
F29 C26 C5 112.9(2) . . ?

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 C9 C10 C11 -180.0(2) . . . . ?
C1 C7 C14 O1 -53.6(3) . . . . ?
C1 C15 C16 C17 50.5(3) . . . . ?
C1 C15 C16 C21 -129.46(19) . . . . ?
C1 C15 C23 O2 -46.2(3) . . . . ?
C1 C15 C23 N3 135.18(18) . . . . ?
C2 C7 C14 O1 49.6(2) . . . . ?
C2 C8 C9 O1 1.2(3) . . . . ?
C2 C8 C9 C10 -177.74(18) . . . . ?
C2 C8 C24 C25 177.97(18) . . . . ?
C2 C15 C16 C17 -56.4(3) . . . . ?
C2 C15 C16 C21 123.63(19) . . . . ?
C2 C15 C23 O2 49.1(3) . . . . ?
C2 C15 C23 N3 -129.54(17) . . . . ?
C28 C27 C3 C4 0.8(4) . . . . ?
C27 C28 C13 C12 1.2(4) . . . . ?
C27 C3 C4 C5 -173.9(2) . . . . ?
C27 C3 C4 C12 1.5(3) . . . . ?
C3 C4 C5 C6 156.2(2) . . . . ?
C3 C4 C5 C26 -21.9(3) . . . . ?
C3 C4 C12 C13 -2.4(3) . . . . ?
C4 C5 C26 F27 -51.0(3) . . . . ?
C4 C5 C26 F28 -172.9(2) . . . . ?
C4 C5 C26 F29 66.4(3) . . . . ?
C4 C12 C13 C28 1.1(4) . . . . ?
C5 C4 C12 C13 173.1(2) . . . . ?
C6 C1 C7 C2 -152.9(2) . . . . ?
C6 C1 C7 C14 -34.6(3) . . . . ?
C6 C1 C15 C2 153.7(2) . . . . ?
C6 C1 C15 C16 27.6(3) . . . . ?
C6 C1 C15 C23 -95.2(3) . . . . ?
C6 C5 C26 F27 130.8(2) . . . . ?
C6 C5 C26 F28 9.0(4) . . . . ?
C6 C5 C26 F29 -111.8(2) . . . . ?
C7 C1 C15 C2 -16.13(14) . . . . ?
C7 C1 C15 C16 -142.26(18) . . . . ?
C7 C1 C15 C23 94.94(18) . . . . ?
C7 C2 C8 C9 -4.3(3) . . . . ?
C7 C2 C8 C24 176.21(17) . . . . ?
C7 C2 C15 C1 15.80(14) . . . . ?
C7 C2 C15 C16 140.14(18) . . . . ?
C7 C2 C15 C23 -98.10(17) . . . . ?
C8 C2 C7 C1 100.19(17) . . . . ?
C8 C2 C7 C14 -20.9(2) . . . . ?
C8 C2 C15 C1 -98.07(17) . . . . ?
C8 C2 C15 C16 26.3(3) . . . . ?
C8 C2 C15 C23 148.03(17) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C8 C24 C25 C11 0.5(3) . . . . ?
C9 O1 C14 C7 -52.9(2) . . . . ?
C9 C8 C24 C25 -1.5(3) . . . . ?
C9 C10 C11 C25 -0.1(4) . . . . ?
C10 C11 C25 C24 0.4(4) . . . . ?
C12 C4 C5 C6 -19.2(3) . . . . ?
C12 C4 C5 C26 162.8(2) . . . . ?
C13 C28 C27 C3 -2.2(4) . . . . ?
C14 O1 C9 C8 28.4(3) . . . . ?
C14 O1 C9 C10 -152.6(2) . . . . ?
C15 C1 C7 C2 16.59(15) . . . . ?
C15 C1 C7 C14 134.86(19) . . . . ?
C15 C2 C7 C1 -15.97(14) . . . . ?
C15 C2 C7 C14 -137.09(18) . . . . ?
C15 C2 C8 C9 94.8(2) . . . . ?
C15 C2 C8 C24 -84.7(2) . . . . ?
C15 C16 C17 C18 -179.7(2) . . . . ?
C15 C16 C21 N3 -0.3(2) . . . . ?
C15 C16 C21 C20 179.02(19) . . . . ?
C16 C15 C23 O2 -178.2(2) . . . . ?
C16 C15 C23 N3 3.2(2) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C16 C21 N3 179.74(17) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 N3 -179.7(2) . . . . ?
C19 C20 C21 C16 1.1(3) . . . . ?
C21 N3 C23 O2 177.8(2) . . . . ?
C21 N3 C23 C15 -3.5(2) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
C22 N3 C21 C16 -179.45(19) . . . . ?
C22 N3 C21 C20 1.3(3) . . . . ?
C22 N3 C23 O2 -0.3(3) . . . . ?
C22 N3 C23 C15 178.39(19) . . . . ?
C23 N3 C21 C16 2.5(2) . . . . ?
C23 N3 C21 C20 -176.7(2) . . . . ?
C23 C15 C16 C17 178.3(2) . . . . ?
C23 C15 C16 C21 -1.7(2) . . . . ?
C24 C8 C9 O1 -179.28(18) . . . . ?
C24 C8 C9 C10 1.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_12g
_database_code_depnum_ccdc_archive 'CCDC 2381132'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2024-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N2 O3 S'
_chemical_formula_sum            'C36 H32 N2 O3 S'
_chemical_formula_weight         572.69
_chemical_absolute_configuration ad
_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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.4257(6)
_cell_length_b                   12.4257(6)
_cell_length_c                   42.988(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6637.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6118
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      21.945
_cell_measurement_theta_min      2.318
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.9095.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            22897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      303.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                4097
_reflns_number_total             7524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1165 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      0.985
_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)+(0.0530P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1296
_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
 S1, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
O3 \\sim S1: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
4.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C30(H30),
  C31(H31), C32(H32)
4.d X=CH2 refined with riding coordinates:
 C36(H36A,H36B)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C28(H28A,H28B,H28C)
;
_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 0.36842(9) 0.27236(8) 0.61622(3) 0.0634(3) Uani 1 1 d . U . . .
C36 C 0.7118(3) 0.7066(3) 0.64670(10) 0.0731(14) Uani 1 1 d . . . . .
H36A H 0.7831 0.6839 0.6469 0.088 Uiso 1 1 calc R U . . .
H36B H 0.6958 0.7794 0.6449 0.088 Uiso 1 1 calc R U . . .
O2 O 0.4799(2) 0.7559(2) 0.60222(7) 0.0581(7) Uani 1 1 d . . . . .
O3 O 0.4596(3) 0.2083(2) 0.60825(8) 0.0846(10) Uani 1 1 d . U . . .
O4 O 0.2673(2) 0.2202(2) 0.62151(8) 0.0895(11) Uani 1 1 d . . . . .
N1 N 0.4000(2) 0.3381(2) 0.64818(7) 0.0467(8) Uani 1 1 d . . . . .
C33 C 0.5431(3) 0.4731(3) 0.65044(9) 0.0449(9) Uani 1 1 d . . . . .
C35 C 0.5122(3) 0.6644(2) 0.65212(9) 0.0432(9) Uani 1 1 d . . . . .
C34 C 0.3234(3) 0.4166(3) 0.65953(9) 0.0453(9) Uani 1 1 d . . . . .
N5 N 0.4656(3) 0.8462(2) 0.64843(8) 0.0568(8) Uani 1 1 d . . . . .
C1 C 0.2894(7) 0.6220(6) 0.52102(18) 0.197(4) Uani 1 1 d . . . . .
H1A H 0.2595 0.5910 0.5025 0.295 Uiso 1 1 calc R U . . .
H1B H 0.3564 0.6565 0.5161 0.295 Uiso 1 1 calc R U . . .
H1C H 0.2402 0.6741 0.5293 0.295 Uiso 1 1 calc R U . . .
C2 C 0.3089(7) 0.5330(4) 0.54521(17) 0.112(2) Uani 1 1 d . . . . .
C3 C 0.2346(5) 0.5061(4) 0.56654(15) 0.1048(18) Uani 1 1 d . . . . .
H3 H 0.1701 0.5440 0.5670 0.126 Uiso 1 1 calc R U . . .
C4 C 0.2499(4) 0.4253(4) 0.58758(11) 0.0814(14) Uani 1 1 d . . . . .
H4 H 0.1959 0.4077 0.6017 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3463(4) 0.3699(3) 0.58782(10) 0.0638(12) Uani 1 1 d . . . . .
C6 C 0.5146(3) 0.3581(3) 0.65641(9) 0.0469(9) Uani 1 1 d . . . . .
H6 H 0.5605 0.3118 0.6436 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4565(2) 0.5554(2) 0.64358(9) 0.0400(8) Uani 1 1 d . . . . .
H7 H 0.4463 0.5556 0.6210 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4944(3) 0.7114(3) 0.68380(9) 0.0472(9) Uani 1 1 d . . . . .
C9 C 0.5045(3) 0.6681(3) 0.71308(11) 0.0670(12) Uani 1 1 d . . . . .
H9 H 0.5206 0.5955 0.7157 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4900(4) 0.7351(4) 0.73896(11) 0.0906(16) Uani 1 1 d . . . . .
H10 H 0.4945 0.7065 0.7589 0.109 Uiso 1 1 calc R U . . .
C11 C 0.4690(5) 0.8436(4) 0.73504(14) 0.1014(18) Uani 1 1 d . . . . .
H11 H 0.4618 0.8876 0.7524 0.122 Uiso 1 1 calc R U . . .
C12 C 0.3497(2) 0.5255(3) 0.65771(8) 0.0406(8) Uani 1 1 d . . . . .
C13 C 0.2724(3) 0.5998(3) 0.66711(9) 0.0525(10) Uani 1 1 d . . . . .
H13 H 0.2876 0.6730 0.6660 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1738(3) 0.5663(4) 0.67802(10) 0.0627(12) Uani 1 1 d . . . . .
H14 H 0.1224 0.6169 0.6838 0.075 Uiso 1 1 calc R U . . .
C15 C 0.1510(3) 0.4579(4) 0.68041(10) 0.0657(12) Uani 1 1 d . . . . .
H15 H 0.0847 0.4358 0.6882 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2260(3) 0.3821(3) 0.67137(10) 0.0586(11) Uani 1 1 d . . . . .
H16 H 0.2112 0.3090 0.6732 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5302(3) 0.3282(3) 0.69065(10) 0.0547(10) Uani 1 1 d . . . . .
H17A H 0.6047 0.3407 0.6963 0.066 Uiso 1 1 calc R U . . .
H17B H 0.4859 0.3751 0.7033 0.066 Uiso 1 1 calc R U . . .
C18 C 0.5014(3) 0.2115(3) 0.69787(10) 0.0660(12) Uani 1 1 d . . . . .
H18A H 0.4271 0.1986 0.6920 0.079 Uiso 1 1 calc R U . . .
H18B H 0.5464 0.1644 0.6854 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5158(4) 0.1837(3) 0.73182(11) 0.0626(12) Uani 1 1 d . . . . .
C20 C 0.4305(5) 0.1737(5) 0.75135(16) 0.1082(19) Uani 1 1 d . . . . .
H20 H 0.3614 0.1852 0.7437 0.130 Uiso 1 1 calc R U . . .
C21 C 0.4444(7) 0.1466(6) 0.78273(16) 0.133(2) Uani 1 1 d . . . . .
H21 H 0.3850 0.1374 0.7956 0.159 Uiso 1 1 calc R U . . .
C22 C 0.5436(8) 0.1341(4) 0.79384(15) 0.108(2) Uani 1 1 d . . . . .
H22 H 0.5532 0.1193 0.8149 0.130 Uiso 1 1 calc R U . . .
C23 C 0.6293(7) 0.1426(5) 0.77539(17) 0.121(2) Uani 1 1 d . . . . .
H23 H 0.6982 0.1318 0.7833 0.145 Uiso 1 1 calc R U . . .
C24 C 0.6147(5) 0.1674(4) 0.74454(14) 0.0959(16) Uani 1 1 d . . . . .
H24 H 0.6749 0.1733 0.7318 0.115 Uiso 1 1 calc R U . . .
C25 C 0.6400(3) 0.5191(3) 0.65195(10) 0.0562(10) Uani 1 1 d . . . . .
H25 H 0.7039 0.4813 0.6546 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6334(3) 0.6355(3) 0.64896(9) 0.0513(10) Uani 1 1 d . . . . .
C27 C 0.4845(3) 0.7578(3) 0.63046(11) 0.0466(9) Uani 1 1 d . . . . .
C28 C 0.4464(4) 0.9533(3) 0.63601(11) 0.0787(14) Uani 1 1 d . . . . .
H28A H 0.4492 0.9510 0.6137 0.118 Uiso 1 1 calc R U . . .
H28B H 0.5006 1.0017 0.6436 0.118 Uiso 1 1 calc R U . . .
H28C H 0.3768 0.9781 0.6425 0.118 Uiso 1 1 calc R U . . .
C29 C 0.4711(3) 0.8200(3) 0.68052(11) 0.0578(11) Uani 1 1 d . . . . .
C30 C 0.4586(4) 0.8872(3) 0.70566(12) 0.0822(15) Uani 1 1 d . . . . .
H30 H 0.4436 0.9600 0.7030 0.099 Uiso 1 1 calc R U . . .
C31 C 0.4244(4) 0.3954(4) 0.56739(14) 0.0899(16) Uani 1 1 d . . . . .
H31 H 0.4902 0.3598 0.5679 0.108 Uiso 1 1 calc R U . . .
C32 C 0.4054(6) 0.4763(6) 0.54534(15) 0.121(2) Uani 1 1 d . . . . .
H32 H 0.4580 0.4923 0.5306 0.146 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 O3 1.427(3) . ?
S1 O4 1.432(3) . ?
S1 N1 1.646(3) . ?
S1 C5 1.742(5) . ?
C36 H36A 0.9300 . ?
C36 H36B 0.9300 . ?
C36 C26 1.319(5) . ?
O2 C27 1.216(4) . ?
N1 C34 1.447(4) . ?
N1 C6 1.488(4) . ?
C33 C6 1.495(5) . ?
C33 C7 1.514(4) . ?
C33 C25 1.333(5) . ?
C35 C7 1.564(4) . ?
C35 C8 1.498(5) . ?
C35 C26 1.555(5) . ?
C35 C27 1.527(5) . ?
C34 C12 1.394(4) . ?
C34 C16 1.381(5) . ?
N5 C27 1.364(5) . ?
N5 C28 1.454(4) . ?
N5 C29 1.419(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.538(8) . ?
C2 C3 1.343(8) . ?
C2 C32 1.391(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(6) . ?
C5 C31 1.347(6) . ?
C6 H6 0.9800 . ?
C6 C17 1.530(5) . ?
C7 H7 0.9800 . ?
C7 C12 1.506(4) . ?
C8 C9 1.375(5) . ?
C8 C29 1.387(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.401(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9300 . ?
C11 C30 1.381(6) . ?
C12 C13 1.392(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.526(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.510(5) . ?
C19 C20 1.357(7) . ?
C19 C24 1.360(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.401(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.331(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.333(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.454(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.375(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.401(8) . ?
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
O3 S1 O4 118.82(18) . . ?
O3 S1 N1 106.76(16) . . ?
O3 S1 C5 110.2(2) . . ?
O4 S1 N1 107.55(18) . . ?
O4 S1 C5 106.7(2) . . ?
N1 S1 C5 106.10(17) . . ?
H36A C36 H36B 120.0 . . ?
C26 C36 H36A 120.0 . . ?
C26 C36 H36B 120.0 . . ?
C34 N1 S1 117.3(2) . . ?
C34 N1 C6 115.9(3) . . ?
C6 N1 S1 120.6(2) . . ?
C6 C33 C7 120.7(3) . . ?
C25 C33 C6 128.0(3) . . ?
C25 C33 C7 111.2(3) . . ?
C8 C35 C7 119.1(3) . . ?
C8 C35 C26 108.2(3) . . ?
C8 C35 C27 103.0(3) . . ?
C26 C35 C7 102.0(3) . . ?
C27 C35 C7 114.5(3) . . ?
C27 C35 C26 109.9(3) . . ?
C12 C34 N1 118.8(3) . . ?
C16 C34 N1 119.4(3) . . ?
C16 C34 C12 121.8(3) . . ?
C27 N5 C28 123.9(4) . . ?
C27 N5 C29 110.9(3) . . ?
C29 N5 C28 125.1(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 C32 117.6(6) . . ?
C32 C2 C1 120.2(7) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.7(6) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 S1 119.3(4) . . ?
C31 C5 S1 120.5(4) . . ?
C31 C5 C4 120.2(5) . . ?
N1 C6 C33 110.2(3) . . ?
N1 C6 H6 109.0 . . ?
N1 C6 C17 108.0(3) . . ?
C33 C6 H6 109.0 . . ?
C33 C6 C17 111.5(3) . . ?
C17 C6 H6 109.0 . . ?
C33 C7 C35 102.9(3) . . ?
C33 C7 H7 106.7 . . ?
C35 C7 H7 106.7 . . ?
C12 C7 C33 112.4(3) . . ?
C12 C7 C35 120.6(3) . . ?
C12 C7 H7 106.7 . . ?
C9 C8 C35 131.7(3) . . ?
C9 C8 C29 119.5(4) . . ?
C29 C8 C35 108.5(4) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.6 . . ?
C30 C11 C10 120.8(5) . . ?
C30 C11 H11 119.6 . . ?
C34 C12 C7 118.0(3) . . ?
C13 C12 C34 117.8(3) . . ?
C13 C12 C7 124.1(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C34 C16 H16 120.5 . . ?
C15 C16 C34 118.9(4) . . ?
C15 C16 H16 120.5 . . ?
C6 C17 H17A 108.9 . . ?
C6 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C6 113.4(3) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.7(3) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C20 C19 C18 121.8(5) . . ?
C20 C19 C24 116.3(5) . . ?
C24 C19 C18 122.0(5) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.5(6) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(7) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1(7) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 122.8(6) . . ?
C19 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C33 C25 H25 124.1 . . ?
C33 C25 C26 111.8(3) . . ?
C26 C25 H25 124.1 . . ?
C36 C26 C35 124.6(3) . . ?
C36 C26 C25 129.2(4) . . ?
C25 C26 C35 106.0(3) . . ?
O2 C27 C35 127.2(3) . . ?
O2 C27 N5 125.0(3) . . ?
N5 C27 C35 107.8(3) . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C29 N5 109.4(4) . . ?
C30 C29 N5 128.2(4) . . ?
C30 C29 C8 122.4(4) . . ?
C11 C30 H30 121.0 . . ?
C29 C30 C11 118.0(4) . . ?
C29 C30 H30 121.0 . . ?
C5 C31 H31 120.4 . . ?
C5 C31 C32 119.3(5) . . ?
C32 C31 H31 120.4 . . ?
C2 C32 C31 120.7(6) . . ?
C2 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C34 C12 -110.3(3) . . . . ?
S1 N1 C34 C16 68.7(4) . . . . ?
S1 N1 C6 C33 105.2(3) . . . . ?
S1 N1 C6 C17 -132.7(3) . . . . ?
S1 C5 C31 C32 -178.2(4) . . . . ?
O3 S1 N1 C34 174.6(3) . . . . ?
O3 S1 N1 C6 23.3(3) . . . . ?
O3 S1 C5 C4 166.5(3) . . . . ?
O3 S1 C5 C31 -17.3(4) . . . . ?
O4 S1 N1 C34 -56.8(3) . . . . ?
O4 S1 N1 C6 151.9(3) . . . . ?
O4 S1 C5 C4 36.2(4) . . . . ?
O4 S1 C5 C31 -147.6(4) . . . . ?
N1 S1 C5 C4 -78.3(4) . . . . ?
N1 S1 C5 C31 98.0(4) . . . . ?
N1 C34 C12 C7 0.7(5) . . . . ?
N1 C34 C12 C13 176.4(3) . . . . ?
N1 C34 C16 C15 -176.2(4) . . . . ?
N1 C6 C17 C18 58.4(4) . . . . ?
C33 C6 C17 C18 179.7(3) . . . . ?
C33 C7 C12 C34 -33.8(5) . . . . ?
C33 C7 C12 C13 150.8(3) . . . . ?
C33 C25 C26 C36 -173.6(5) . . . . ?
C33 C25 C26 C35 11.7(5) . . . . ?
C35 C7 C12 C34 -155.5(3) . . . . ?
C35 C7 C12 C13 29.1(5) . . . . ?
C35 C8 C9 C10 175.1(4) . . . . ?
C35 C8 C29 N5 3.7(4) . . . . ?
C35 C8 C29 C30 -175.1(4) . . . . ?
C34 N1 C6 C33 -46.5(4) . . . . ?
C34 N1 C6 C17 75.6(3) . . . . ?
C34 C12 C13 C14 0.4(6) . . . . ?
N5 C29 C30 C11 -179.1(5) . . . . ?
C1 C2 C3 C4 178.2(6) . . . . ?
C1 C2 C32 C31 179.6(6) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C3 C2 C32 C31 -1.1(10) . . . . ?
C3 C4 C5 S1 176.2(4) . . . . ?
C3 C4 C5 C31 -0.1(7) . . . . ?
C4 C5 C31 C32 -2.0(8) . . . . ?
C5 S1 N1 C34 57.1(3) . . . . ?
C5 S1 N1 C6 -94.2(3) . . . . ?
C5 C31 C32 C2 2.6(9) . . . . ?
C6 N1 C34 C12 42.4(5) . . . . ?
C6 N1 C34 C16 -138.6(4) . . . . ?
C6 C33 C7 C35 158.2(3) . . . . ?
C6 C33 C7 C12 26.9(5) . . . . ?
C6 C33 C25 C26 -171.8(4) . . . . ?
C6 C17 C18 C19 -179.2(3) . . . . ?
C7 C33 C6 N1 11.5(5) . . . . ?
C7 C33 C6 C17 -108.5(4) . . . . ?
C7 C33 C25 C26 4.4(5) . . . . ?
C7 C35 C8 C9 51.4(5) . . . . ?
C7 C35 C8 C29 -133.6(3) . . . . ?
C7 C35 C26 C36 163.3(4) . . . . ?
C7 C35 C26 C25 -21.8(4) . . . . ?
C7 C35 C27 O2 -43.8(5) . . . . ?
C7 C35 C27 N5 136.4(3) . . . . ?
C7 C12 C13 C14 175.8(4) . . . . ?
C8 C35 C7 C33 -95.6(3) . . . . ?
C8 C35 C7 C12 30.6(5) . . . . ?
C8 C35 C26 C36 -70.4(5) . . . . ?
C8 C35 C26 C25 104.6(3) . . . . ?
C8 C35 C27 O2 -174.5(3) . . . . ?
C8 C35 C27 N5 5.6(3) . . . . ?
C8 C9 C10 C11 -1.9(7) . . . . ?
C8 C29 C30 C11 -0.5(7) . . . . ?
C9 C8 C29 N5 179.5(3) . . . . ?
C9 C8 C29 C30 0.7(6) . . . . ?
C9 C10 C11 C30 2.1(8) . . . . ?
C10 C11 C30 C29 -0.8(8) . . . . ?
C12 C34 C16 C15 2.8(6) . . . . ?
C12 C13 C14 C15 1.4(6) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C14 C15 C16 C34 -0.9(6) . . . . ?
C16 C34 C12 C7 -178.2(3) . . . . ?
C16 C34 C12 C13 -2.5(6) . . . . ?
C17 C18 C19 C20 104.2(5) . . . . ?
C17 C18 C19 C24 -75.8(5) . . . . ?
C18 C19 C20 C21 179.1(5) . . . . ?
C18 C19 C24 C23 179.7(5) . . . . ?
C19 C20 C21 C22 2.4(10) . . . . ?
C20 C19 C24 C23 -0.3(7) . . . . ?
C20 C21 C22 C23 -2.9(10) . . . . ?
C21 C22 C23 C24 1.8(10) . . . . ?
C22 C23 C24 C19 -0.1(9) . . . . ?
C24 C19 C20 C21 -0.9(8) . . . . ?
C25 C33 C6 N1 -172.7(4) . . . . ?
C25 C33 C6 C17 67.3(5) . . . . ?
C25 C33 C7 C35 -18.3(4) . . . . ?
C25 C33 C7 C12 -149.6(3) . . . . ?
C26 C35 C7 C33 23.4(4) . . . . ?
C26 C35 C7 C12 149.6(3) . . . . ?
C26 C35 C8 C9 -64.3(5) . . . . ?
C26 C35 C8 C29 110.7(3) . . . . ?
C26 C35 C27 O2 70.4(4) . . . . ?
C26 C35 C27 N5 -109.5(3) . . . . ?
C27 C35 C7 C33 142.1(3) . . . . ?
C27 C35 C7 C12 -91.8(4) . . . . ?
C27 C35 C8 C9 179.3(4) . . . . ?
C27 C35 C8 C29 -5.6(4) . . . . ?
C27 C35 C26 C36 41.4(5) . . . . ?
C27 C35 C26 C25 -143.7(3) . . . . ?
C27 N5 C29 C8 0.1(4) . . . . ?
C27 N5 C29 C30 178.8(4) . . . . ?
C28 N5 C27 O2 -5.7(6) . . . . ?
C28 N5 C27 C35 174.2(3) . . . . ?
C28 N5 C29 C8 -177.8(3) . . . . ?
C28 N5 C29 C30 0.9(7) . . . . ?
C29 N5 C27 O2 176.4(3) . . . . ?
C29 N5 C27 C35 -3.7(4) . . . . ?
C29 C8 C9 C10 0.5(6) . . . . ?
C32 C2 C3 C4 -1.1(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 196 electrons were 
found in a volume of 1000Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[n-Hexane] per Asymmetric Unit 
which account for 4 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.066 -0.066 0.000 12.6 0.0 ?
2 0.066 0.066 0.500 12.6 0.0 ?
3 -0.122 0.122 0.250 236.5 49.1 '1 n-Hexane'
4 0.122 0.878 0.750 236.5 49.2 '1 n-Hexane'
5 0.378 0.378 1.000 236.5 49.1 '1 n-Hexane'
6 0.622 0.622 0.500 236.5 49.1 '1 n-Hexane'
7 0.434 0.566 0.250 12.6 0.0 ?
8 0.566 0.434 0.750 12.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_17
_database_code_depnum_ccdc_archive 'CCDC 2381133'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 N2 O4'
_chemical_formula_sum            'C43 H34 N2 O4'
_chemical_formula_weight         642.72
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.731(4)
_cell_length_b                   9.1510(15)
_cell_length_c                   34.748(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.204(9)
_cell_angle_gamma                90
_cell_volume                     6601(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      19.880
_cell_measurement_theta_min      2.454
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.6914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34640
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_temperature      304.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2485
_reflns_number_total             5737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0067(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.025
_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)+(0.1116P)²+2.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2470
_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:
 C11(H11), C25(H25), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C43(H43), C6(H6), C10(H10), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C35(H35A,H35B,H35C)
;
_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 0.79343(13) 0.7417(3) 0.39989(9) 0.0620(9) Uani 1 1 d . . . . .
O2 O 0.53299(15) 0.4558(4) 0.36123(12) 0.0827(11) Uani 1 1 d . . . . .
O3 O 0.66403(19) 0.8653(5) 0.26126(11) 0.0940(12) Uani 1 1 d . . . . .
O4 O 0.64459(17) 0.8559(4) 0.49258(12) 0.0814(11) Uani 1 1 d . . . . .
N1 N 0.6153(2) 0.6444(5) 0.24095(13) 0.0804(13) Uani 1 1 d . . . . .
C2 C 0.63893(19) 0.7942(5) 0.42274(13) 0.0530(12) Uani 1 1 d . . . . .
N3 N 0.58458(19) 0.9942(5) 0.43989(14) 0.0684(12) Uani 1 1 d . . . . .
C1 C 0.6192(3) 0.2405(7) 0.2486(2) 0.0977(19) Uani 1 1 d . . . . .
H1 H 0.5952 0.1571 0.2389 0.117 Uiso 1 1 calc R U . . .
C43 C 0.5943(3) 0.3749(8) 0.23458(18) 0.0931(19) Uani 1 1 d . . . . .
H43 H 0.5541 0.3834 0.2155 0.112 Uiso 1 1 calc R U . . .
C3 C 0.6307(3) 0.4966(6) 0.24971(16) 0.0734(15) Uani 1 1 d . . . . .
C4 C 0.6917(2) 0.4855(6) 0.27857(15) 0.0660(14) Uani 1 1 d . . . . .
C5 C 0.7155(3) 0.6335(6) 0.28862(15) 0.0689(14) Uani 1 1 d . . . . .
C6 C 0.7649(2) 0.6897(6) 0.31692(16) 0.0695(14) Uani 1 1 d . . . . .
H6 H 0.7666 0.7911 0.3185 0.083 Uiso 1 1 calc R U . . .
C7 C 0.8169(2) 0.6118(5) 0.34582(16) 0.0619(13) Uani 1 1 d . . . . .
C8 C 0.8289(2) 0.6365(5) 0.38695(16) 0.0583(13) Uani 1 1 d . . . . .
C9 C 0.73534(19) 0.6964(5) 0.40528(13) 0.0530(12) Uani 1 1 d . . . . .
C10 C 0.7052(2) 0.5743(5) 0.39135(15) 0.0606(13) Uani 1 1 d . . . . .
H10 H 0.7234 0.5133 0.3763 0.073 Uiso 1 1 calc R U . . .
C11 C 0.6439(2) 0.5278(5) 0.39819(15) 0.0601(13) Uani 1 1 d . . . . .
H11 H 0.6515 0.4321 0.4114 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5933(2) 0.5068(6) 0.35791(16) 0.0749(15) Uani 1 1 d . . . . .
H12A H 0.5865 0.5991 0.3436 0.090 Uiso 1 1 calc R U . . .
H12B H 0.6093 0.4374 0.3421 0.090 Uiso 1 1 calc R U . . .
C13 C 0.5127(2) 0.5137(6) 0.39193(18) 0.0697(14) Uani 1 1 d . . . . .
C14 C 0.4504(3) 0.4721(6) 0.3908(2) 0.0920(19) Uani 1 1 d . . . . .
H14 H 0.4255 0.4158 0.3696 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4264(3) 0.5149(8) 0.4213(3) 0.106(2) Uani 1 1 d . . . . .
H15 H 0.3848 0.4880 0.4207 0.127 Uiso 1 1 calc R U . . .
C16 C 0.5561(3) 0.6963(7) 0.21332(17) 0.102(2) Uani 1 1 d . . . . .
H16A H 0.5537 0.8006 0.2155 0.153 Uiso 1 1 calc R U . . .
H16B H 0.5202 0.6521 0.2197 0.153 Uiso 1 1 calc R U . . .
H16C H 0.5548 0.6708 0.1863 0.153 Uiso 1 1 calc R U . . .
C17 C 0.6642(3) 0.7328(7) 0.26287(16) 0.0723(15) Uani 1 1 d . . . . .
C18 C 0.8547(3) 0.5065(6) 0.33483(18) 0.0785(16) Uani 1 1 d . . . . .
H18 H 0.8485 0.4869 0.3077 0.094 Uiso 1 1 calc R U . . .
C19 C 0.9008(3) 0.4312(6) 0.3634(2) 0.0867(18) Uani 1 1 d . . . . .
H19 H 0.9253 0.3606 0.3554 0.104 Uiso 1 1 calc R U . . .
C20 C 0.9110(2) 0.4586(6) 0.4034(2) 0.0817(17) Uani 1 1 d . . . . .
H20 H 0.9424 0.4066 0.4225 0.098 Uiso 1 1 calc R U . . .
C21 C 0.8753(2) 0.5627(5) 0.41558(16) 0.0654(14) Uani 1 1 d . . . . .
H21 H 0.8825 0.5827 0.4428 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4628(3) 0.5965(7) 0.4524(2) 0.100(2) Uani 1 1 d . . . . .
H22 H 0.4464 0.6258 0.4730 0.120 Uiso 1 1 calc R U . . .
C23 C 0.5247(3) 0.6358(6) 0.45306(18) 0.0822(17) Uani 1 1 d . . . . .
H23 H 0.5495 0.6900 0.4748 0.099 Uiso 1 1 calc R U . . .
C24 C 0.5512(2) 0.5974(5) 0.42263(16) 0.0630(14) Uani 1 1 d . . . . .
C25 C 0.62016(19) 0.6306(5) 0.42586(14) 0.0573(13) Uani 1 1 d . . . . .
H25 H 0.6444 0.6011 0.4533 0.069 Uiso 1 1 calc R U . . .
C26 C 0.71372(19) 0.8022(5) 0.43140(13) 0.0515(12) Uani 1 1 d . . . . .
H26 H 0.7316 0.7651 0.4589 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7394(2) 0.9578(5) 0.43249(16) 0.0572(13) Uani 1 1 d . . . . .
C28 C 0.7653(2) 1.0225(6) 0.46920(17) 0.0761(15) Uani 1 1 d . . . . .
H28 H 0.7668 0.9707 0.4925 0.091 Uiso 1 1 calc R U . . .
C29 C 0.7892(3) 1.1628(8) 0.4723(2) 0.0929(19) Uani 1 1 d . . . . .
H29 H 0.8069 1.2048 0.4975 0.112 Uiso 1 1 calc R U . . .
C30 C 0.7867(3) 1.2391(7) 0.4386(3) 0.0911(19) Uani 1 1 d . . . . .
H30 H 0.8027 1.3340 0.4408 0.109 Uiso 1 1 calc R U . . .
C31 C 0.7611(3) 1.1785(7) 0.4017(2) 0.0856(17) Uani 1 1 d . . . . .
H31 H 0.7594 1.2322 0.3787 0.103 Uiso 1 1 calc R U . . .
C32 C 0.7374(2) 1.0360(6) 0.39814(17) 0.0708(15) Uani 1 1 d . . . . .
H32 H 0.7204 0.9940 0.3728 0.085 Uiso 1 1 calc R U . . .
C33 C 0.60316(19) 0.8816(5) 0.38571(15) 0.0542(12) Uani 1 1 d . . . . .
C34 C 0.5737(2) 0.9981(5) 0.39828(18) 0.0618(13) Uani 1 1 d . . . . .
C35 C 0.5659(3) 1.1070(6) 0.4635(2) 0.104(2) Uani 1 1 d . . . . .
H35A H 0.5841 1.0859 0.4916 0.157 Uiso 1 1 calc R U . . .
H35B H 0.5198 1.1098 0.4570 0.157 Uiso 1 1 calc R U . . .
H35C H 0.5814 1.1999 0.4575 0.157 Uiso 1 1 calc R U . . .
C36 C 0.6237(2) 0.8816(6) 0.45660(18) 0.0647(14) Uani 1 1 d . . . . .
C37 C 0.5425(2) 1.1053(6) 0.3719(2) 0.0848(18) Uani 1 1 d . . . . .
H37 H 0.5228 1.1836 0.3806 0.102 Uiso 1 1 calc R U . . .
C38 C 0.5413(3) 1.0930(7) 0.3323(2) 0.0887(19) Uani 1 1 d . . . . .
H38 H 0.5202 1.1641 0.3140 0.106 Uiso 1 1 calc R U . . .
C39 C 0.5700(3) 0.9805(7) 0.31920(18) 0.0781(16) Uani 1 1 d . . . . .
H39 H 0.5681 0.9743 0.2922 0.094 Uiso 1 1 calc R U . . .
C40 C 0.6021(2) 0.8748(5) 0.34592(16) 0.0647(14) Uani 1 1 d . . . . .
H40 H 0.6229 0.7990 0.3371 0.078 Uiso 1 1 calc R U . . .
C41 C 0.7154(3) 0.3486(6) 0.29153(16) 0.0736(15) Uani 1 1 d . . . . .
H41 H 0.7559 0.3379 0.3102 0.088 Uiso 1 1 calc R U . . .
C42 C 0.6778(3) 0.2261(7) 0.27608(19) 0.0908(18) Uani 1 1 d . . . . .
H42 H 0.6932 0.1334 0.2848 0.109 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 C8 1.389(5) . ?
O1 C9 1.393(5) . ?
O2 C12 1.427(5) . ?
O2 C13 1.375(6) . ?
O3 C17 1.213(6) . ?
O4 C36 1.220(6) . ?
N1 C3 1.405(6) . ?
N1 C16 1.440(6) . ?
N1 C17 1.373(6) . ?
C2 C25 1.563(6) . ?
C2 C26 1.564(5) . ?
C2 C33 1.519(6) . ?
C2 C36 1.537(6) . ?
N3 C34 1.395(6) . ?
N3 C35 1.449(6) . ?
N3 C36 1.353(6) . ?
C1 H1 0.9300 . ?
C1 C43 1.374(8) . ?
C1 C42 1.352(8) . ?
C43 H43 0.9300 . ?
C43 C3 1.378(7) . ?
C3 C4 1.409(7) . ?
C4 C5 1.456(7) . ?
C4 C41 1.379(7) . ?
C5 C6 1.326(6) . ?
C5 C17 1.510(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.456(7) . ?
C7 C8 1.393(6) . ?
C7 C18 1.391(7) . ?
C8 C21 1.366(6) . ?
C9 C10 1.314(6) . ?
C9 C26 1.495(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.483(6) . ?
C11 H11 0.9800 . ?
C11 C12 1.515(7) . ?
C11 C25 1.540(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.397(7) . ?
C13 C24 1.378(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(8) . ?
C15 H15 0.9300 . ?
C15 C22 1.359(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.369(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(7) . ?
C24 C25 1.499(6) . ?
C25 H25 0.9800 . ?
C26 H26 0.9800 . ?
C26 C27 1.526(6) . ?
C27 C28 1.367(6) . ?
C27 C32 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.350(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.356(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.394(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(6) . ?
C33 C40 1.377(6) . ?
C34 C37 1.377(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.373(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.350(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.398(7) . ?
C42 H42 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
C8 O1 C9 116.7(3) . . ?
C13 O2 C12 116.7(4) . . ?
C3 N1 C16 124.8(5) . . ?
C17 N1 C3 110.6(5) . . ?
C17 N1 C16 124.6(5) . . ?
C25 C2 C26 108.0(3) . . ?
C33 C2 C25 119.0(4) . . ?
C33 C2 C26 112.4(4) . . ?
C33 C2 C36 101.7(4) . . ?
C36 C2 C25 109.0(4) . . ?
C36 C2 C26 105.9(4) . . ?
C34 N3 C35 125.4(5) . . ?
C36 N3 C34 110.9(4) . . ?
C36 N3 C35 123.1(5) . . ?
C43 C1 H1 119.1 . . ?
C42 C1 H1 119.1 . . ?
C42 C1 C43 121.9(6) . . ?
C1 C43 H43 121.1 . . ?
C1 C43 C3 117.8(6) . . ?
C3 C43 H43 121.1 . . ?
N1 C3 C4 109.7(5) . . ?
C43 C3 N1 128.5(6) . . ?
C43 C3 C4 121.8(5) . . ?
C3 C4 C5 107.3(5) . . ?
C41 C4 C3 118.8(5) . . ?
C41 C4 C5 134.0(5) . . ?
C4 C5 C17 105.6(5) . . ?
C6 C5 C4 133.8(5) . . ?
C6 C5 C17 120.0(5) . . ?
C5 C6 H6 116.1 . . ?
C5 C6 C7 127.9(5) . . ?
C7 C6 H6 116.1 . . ?
C8 C7 C6 120.1(5) . . ?
C18 C7 C6 123.4(5) . . ?
C18 C7 C8 116.5(5) . . ?
O1 C8 C7 119.4(4) . . ?
C21 C8 O1 117.8(4) . . ?
C21 C8 C7 122.8(5) . . ?
O1 C9 C26 110.4(4) . . ?
C10 C9 O1 125.2(4) . . ?
C10 C9 C26 124.2(4) . . ?
C9 C10 H10 118.0 . . ?
C9 C10 C11 124.0(4) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 107.2 . . ?
C10 C11 C12 109.2(4) . . ?
C10 C11 C25 114.0(4) . . ?
C12 C11 H11 107.2 . . ?
C12 C11 C25 111.6(4) . . ?
C25 C11 H11 107.2 . . ?
O2 C12 C11 113.6(4) . . ?
O2 C12 H12A 108.9 . . ?
O2 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O2 C13 C14 113.9(5) . . ?
O2 C13 C24 123.7(4) . . ?
C24 C13 C14 122.4(6) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C22 C15 C14 120.4(6) . . ?
C22 C15 H15 119.8 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 N1 124.9(6) . . ?
O3 C17 C5 128.4(5) . . ?
N1 C17 C5 106.8(5) . . ?
C7 C18 H18 119.5 . . ?
C19 C18 C7 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C8 C21 C20 118.8(5) . . ?
C8 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C15 C22 H22 120.3 . . ?
C15 C22 C23 119.5(6) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.7(6) . . ?
C24 C23 H23 118.7 . . ?
C13 C24 C23 115.8(5) . . ?
C13 C24 C25 122.4(5) . . ?
C23 C24 C25 121.5(5) . . ?
C2 C25 H25 104.8 . . ?
C11 C25 C2 113.5(4) . . ?
C11 C25 H25 104.8 . . ?
C24 C25 C2 117.6(4) . . ?
C24 C25 C11 109.9(4) . . ?
C24 C25 H25 104.8 . . ?
C2 C26 H26 105.2 . . ?
C9 C26 C2 110.4(3) . . ?
C9 C26 H26 105.2 . . ?
C9 C26 C27 116.1(4) . . ?
C27 C26 C2 113.6(4) . . ?
C27 C26 H26 105.2 . . ?
C28 C27 C26 118.3(5) . . ?
C28 C27 C32 118.8(5) . . ?
C32 C27 C26 123.0(5) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 119.4(5) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C2 107.9(4) . . ?
C40 C33 C2 132.8(4) . . ?
C40 C33 C34 118.7(5) . . ?
C33 C34 N3 110.9(4) . . ?
C37 C34 N3 127.4(5) . . ?
C37 C34 C33 121.6(6) . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 C2 125.8(5) . . ?
O4 C36 N3 125.6(5) . . ?
N3 C36 C2 108.6(5) . . ?
C34 C37 H37 121.1 . . ?
C38 C37 C34 117.9(6) . . ?
C38 C37 H37 121.1 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C33 C40 C39 120.0(5) . . ?
C33 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C4 C41 H41 120.6 . . ?
C4 C41 C42 118.8(5) . . ?
C42 C41 H41 120.6 . . ?
C1 C42 C41 121.0(6) . . ?
C1 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?

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 C8 C21 C20 -179.8(4) . . . . ?
O1 C9 C10 C11 178.9(4) . . . . ?
O1 C9 C26 C2 155.3(3) . . . . ?
O1 C9 C26 C27 24.1(5) . . . . ?
O2 C13 C14 C15 175.8(5) . . . . ?
O2 C13 C24 C23 -174.4(5) . . . . ?
O2 C13 C24 C25 -1.4(8) . . . . ?
N1 C3 C4 C5 0.4(6) . . . . ?
N1 C3 C4 C41 179.5(4) . . . . ?
C2 C26 C27 C28 99.1(5) . . . . ?
C2 C26 C27 C32 -80.6(5) . . . . ?
C2 C33 C34 N3 -1.9(5) . . . . ?
C2 C33 C34 C37 173.8(4) . . . . ?
C2 C33 C40 C39 -172.6(5) . . . . ?
N3 C34 C37 C38 175.1(5) . . . . ?
C1 C43 C3 N1 -178.4(6) . . . . ?
C1 C43 C3 C4 0.1(9) . . . . ?
C43 C1 C42 C41 0.2(10) . . . . ?
C43 C3 C4 C5 -178.4(5) . . . . ?
C43 C3 C4 C41 0.7(8) . . . . ?
C3 N1 C17 O3 179.8(5) . . . . ?
C3 N1 C17 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 169.7(6) . . . . ?
C3 C4 C5 C17 -0.9(5) . . . . ?
C3 C4 C41 C42 -1.1(8) . . . . ?
C4 C5 C6 C7 7.1(9) . . . . ?
C4 C5 C17 O3 -179.6(5) . . . . ?
C4 C5 C17 N1 1.1(5) . . . . ?
C4 C41 C42 C1 0.7(9) . . . . ?
C5 C4 C41 C42 177.7(6) . . . . ?
C5 C6 C7 C8 -124.0(6) . . . . ?
C5 C6 C7 C18 53.1(8) . . . . ?
C6 C5 C17 O3 8.2(9) . . . . ?
C6 C5 C17 N1 -171.1(5) . . . . ?
C6 C7 C8 O1 -3.6(6) . . . . ?
C6 C7 C8 C21 177.4(4) . . . . ?
C6 C7 C18 C19 -176.6(5) . . . . ?
C7 C8 C21 C20 -0.8(7) . . . . ?
C7 C18 C19 C20 -0.5(8) . . . . ?
C8 O1 C9 C10 -15.2(6) . . . . ?
C8 O1 C9 C26 161.3(4) . . . . ?
C8 C7 C18 C19 0.5(7) . . . . ?
C9 O1 C8 C7 87.5(5) . . . . ?
C9 O1 C8 C21 -93.4(5) . . . . ?
C9 C10 C11 C12 121.7(5) . . . . ?
C9 C10 C11 C25 -4.0(7) . . . . ?
C9 C26 C27 C28 -131.3(4) . . . . ?
C9 C26 C27 C32 49.1(6) . . . . ?
C10 C9 C26 C2 -28.1(6) . . . . ?
C10 C9 C26 C27 -159.3(4) . . . . ?
C10 C11 C12 O2 177.5(4) . . . . ?
C10 C11 C25 C2 31.5(5) . . . . ?
C10 C11 C25 C24 165.7(4) . . . . ?
C12 O2 C13 C14 173.1(4) . . . . ?
C12 O2 C13 C24 -10.9(7) . . . . ?
C12 C11 C25 C2 -92.9(4) . . . . ?
C12 C11 C25 C24 41.3(5) . . . . ?
C13 O2 C12 C11 39.4(6) . . . . ?
C13 C14 C15 C22 -0.3(10) . . . . ?
C13 C24 C25 C2 117.2(5) . . . . ?
C13 C24 C25 C11 -14.9(6) . . . . ?
C14 C13 C24 C23 1.3(8) . . . . ?
C14 C13 C24 C25 174.3(5) . . . . ?
C14 C15 C22 C23 -0.2(10) . . . . ?
C15 C22 C23 C24 1.3(9) . . . . ?
C16 N1 C3 C43 -0.1(9) . . . . ?
C16 N1 C3 C4 -178.7(5) . . . . ?
C16 N1 C17 O3 -1.2(9) . . . . ?
C16 N1 C17 C5 178.2(5) . . . . ?
C17 N1 C3 C43 179.0(6) . . . . ?
C17 N1 C3 C4 0.3(6) . . . . ?
C17 C5 C6 C7 176.6(5) . . . . ?
C18 C7 C8 O1 179.1(4) . . . . ?
C18 C7 C8 C21 0.1(7) . . . . ?
C18 C19 C20 C21 -0.2(9) . . . . ?
C19 C20 C21 C8 0.8(8) . . . . ?
C22 C23 C24 C13 -1.8(8) . . . . ?
C22 C23 C24 C25 -174.8(5) . . . . ?
C23 C24 C25 C2 -70.3(6) . . . . ?
C23 C24 C25 C11 157.7(5) . . . . ?
C24 C13 C14 C15 -0.3(9) . . . . ?
C25 C2 C26 C9 51.9(5) . . . . ?
C25 C2 C26 C27 -175.6(4) . . . . ?
C25 C2 C33 C34 119.8(4) . . . . ?
C25 C2 C33 C40 -69.1(6) . . . . ?
C25 C2 C36 O4 56.7(6) . . . . ?
C25 C2 C36 N3 -124.8(4) . . . . ?
C25 C11 C12 O2 -55.5(6) . . . . ?
C26 C2 C25 C11 -55.4(5) . . . . ?
C26 C2 C25 C24 174.2(4) . . . . ?
C26 C2 C33 C34 -112.6(4) . . . . ?
C26 C2 C33 C40 58.5(6) . . . . ?
C26 C2 C36 O4 -59.3(6) . . . . ?
C26 C2 C36 N3 119.2(4) . . . . ?
C26 C9 C10 C11 2.8(7) . . . . ?
C26 C27 C28 C29 -179.8(4) . . . . ?
C26 C27 C32 C31 179.1(4) . . . . ?
C27 C28 C29 C30 0.5(8) . . . . ?
C28 C27 C32 C31 -0.5(7) . . . . ?
C28 C29 C30 C31 -0.2(9) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C30 C31 C32 C27 0.8(8) . . . . ?
C32 C27 C28 C29 -0.1(7) . . . . ?
C33 C2 C25 C11 74.2(5) . . . . ?
C33 C2 C25 C24 -56.2(6) . . . . ?
C33 C2 C26 C9 -81.3(5) . . . . ?
C33 C2 C26 C27 51.2(5) . . . . ?
C33 C2 C36 O4 -176.9(5) . . . . ?
C33 C2 C36 N3 1.7(5) . . . . ?
C33 C34 C37 C38 0.1(7) . . . . ?
C34 N3 C36 O4 175.6(5) . . . . ?
C34 N3 C36 C2 -3.0(5) . . . . ?
C34 C33 C40 C39 -2.2(6) . . . . ?
C34 C37 C38 C39 -0.4(8) . . . . ?
C35 N3 C34 C33 173.8(4) . . . . ?
C35 N3 C34 C37 -1.7(8) . . . . ?
C35 N3 C36 O4 4.7(8) . . . . ?
C35 N3 C36 C2 -173.8(4) . . . . ?
C36 C2 C25 C11 -170.0(4) . . . . ?
C36 C2 C25 C24 59.6(5) . . . . ?
C36 C2 C26 C9 168.6(4) . . . . ?
C36 C2 C26 C27 -58.9(5) . . . . ?
C36 C2 C33 C34 0.2(4) . . . . ?
C36 C2 C33 C40 171.3(5) . . . . ?
C36 N3 C34 C33 3.2(5) . . . . ?
C36 N3 C34 C37 -172.3(5) . . . . ?
C37 C38 C39 C40 -0.7(8) . . . . ?
C38 C39 C40 C33 2.0(7) . . . . ?
C40 C33 C34 N3 -174.5(4) . . . . ?
C40 C33 C34 C37 1.2(7) . . . . ?
C41 C4 C5 C6 -9.2(10) . . . . ?
C41 C4 C5 C17 -179.8(5) . . . . ?
C42 C1 C43 C3 -0.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
