# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1215czptz_0m
_database_code_depnum_ccdc_archive 'CCDC 2071819'
loop_
_audit_author_name
_audit_author_address
'Huifang Yang'
;ChangZhou University
China
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-06-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H23 N3 O2 S'
_chemical_formula_sum            'C38 H23 N3 O2 S'
_chemical_formula_weight         585.65
_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                   10.2420(3)
_cell_length_b                   12.2124(4)
_cell_length_c                   12.5571(4)
_cell_angle_alpha                94.7800(10)
_cell_angle_beta                 112.1300(10)
_cell_angle_gamma                101.3630(10)
_cell_volume                     1404.78(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8443
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.409
_cell_measurement_theta_min      2.952
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1039 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.9508. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16391
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4833
_reflns_number_total             5701
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      0.995
_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)+(0.0387P)²+0.6799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C2(H2), C15(H15), C23(H23), C25(H25), C12(H12), C8(H8),
 C28(H28), C4(H4), C18(H18), C14(H14), C9(H9), C37(H37), C31(H31), C5(H5),
 C34(H34), C3(H3), C10(H10), C35(H35), C36(H36), C29(H29), C30(H30)
;
_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 0.70672(4) 0.51791(3) 0.03430(3) 0.02816(11) Uani 1 1 d . . . . .
O2 O 0.45617(12) 0.84483(10) 0.38930(9) 0.0294(3) Uani 1 1 d . . . . .
O1 O 0.62177(13) 0.62200(11) 0.66340(10) 0.0361(3) Uani 1 1 d . . . . .
N2 N 0.51204(13) 0.73858(11) 0.53853(10) 0.0222(3) Uani 1 1 d . . . . .
N3 N 0.14717(14) 0.82571(11) 0.75857(11) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.84558(14) 0.69973(11) 0.24194(10) 0.0229(3) Uani 1 1 d . . . . .
C21 C 0.41773(15) 0.76205(13) 0.59215(12) 0.0206(3) Uani 1 1 d . . . . .
C24 C 0.23792(16) 0.80414(13) 0.70131(12) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.88865(16) 0.54327(13) 0.13726(12) 0.0223(3) Uani 1 1 d . . . . .
C26 C 0.40337(16) 0.87168(13) 0.61250(13) 0.0236(3) Uani 1 1 d . . . . .
H26 H 0.454374 0.931890 0.588938 0.028 Uiso 1 1 calc R . . . .
C13 C 0.79363(16) 0.69196(12) 0.32971(12) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.34235(16) 0.67355(13) 0.62596(13) 0.0234(3) Uani 1 1 d . . . . .
H22 H 0.352441 0.598698 0.611656 0.028 Uiso 1 1 calc R . . . .
C19 C 0.52367(16) 0.78131(13) 0.44108(12) 0.0220(3) Uani 1 1 d . . . . .
C17 C 0.63451(16) 0.73182(12) 0.41767(12) 0.0209(3) Uani 1 1 d . . . . .
C16 C 0.68928(16) 0.66971(12) 0.50431(12) 0.0224(3) Uani 1 1 d . . . . .
C7 C 0.76899(15) 0.73903(13) 0.13690(12) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.94185(16) 0.63238(13) 0.23137(12) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.97956(17) 0.47728(13) 0.12365(13) 0.0265(3) Uani 1 1 d . . . . .
H2 H 0.944157 0.417286 0.058942 0.032 Uiso 1 1 calc R . . . .
C15 C 0.80126(17) 0.62054(13) 0.50741(13) 0.0247(3) Uani 1 1 d . . . . .
H15 H 0.841832 0.579649 0.567675 0.030 Uiso 1 1 calc R . . . .
C11 C 0.69884(16) 0.66117(13) 0.03308(13) 0.0224(3) Uani 1 1 d . . . . .
C23 C 0.25264(16) 0.69481(13) 0.68045(13) 0.0246(3) Uani 1 1 d . . . . .
H23 H 0.201163 0.634507 0.703564 0.030 Uiso 1 1 calc R . . . .
C27 C 0.16646(16) 0.80735(12) 0.87156(13) 0.0232(3) Uani 1 1 d . . . . .
C20 C 0.61175(16) 0.66988(13) 0.58152(13) 0.0241(3) Uani 1 1 d . . . . .
C25 C 0.31363(16) 0.89243(13) 0.66770(13) 0.0245(3) Uani 1 1 d . . . . .
H25 H 0.303946 0.967325 0.682560 0.029 Uiso 1 1 calc R . . . .
C32 C 0.05597(17) 0.83969(13) 0.89791(13) 0.0242(3) Uani 1 1 d . . . . .
C38 C 0.02901(16) 0.87368(12) 0.71483(13) 0.0228(3) Uani 1 1 d . . . . .
C12 C 0.62744(17) 0.69713(14) -0.07101(13) 0.0278(3) Uani 1 1 d . . . . .
H12 H 0.581367 0.644534 -0.142267 0.033 Uiso 1 1 calc R . . . .
C8 C 0.76975(17) 0.85261(13) 0.13631(14) 0.0265(3) Uani 1 1 d . . . . .
H8 H 0.821482 0.906367 0.206459 0.032 Uiso 1 1 calc R . . . .
C33 C -0.03088(16) 0.88271(12) 0.79842(13) 0.0235(3) Uani 1 1 d . . . . .
C28 C 0.27875(17) 0.77246(14) 0.95317(14) 0.0286(3) Uani 1 1 d . . . . .
H28 H 0.353366 0.751802 0.934604 0.034 Uiso 1 1 calc R . . . .
C4 C 1.17500(17) 0.58900(14) 0.29753(14) 0.0290(4) Uani 1 1 d . . . . .
H4 H 1.272886 0.603912 0.352768 0.035 Uiso 1 1 calc R . . . .
C18 C 0.68193(16) 0.74403(12) 0.32950(12) 0.0220(3) Uani 1 1 d . . . . .
H18 H 0.641045 0.786026 0.270429 0.026 Uiso 1 1 calc R . . . .
C14 C 0.85248(17) 0.63242(13) 0.42071(13) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.929732 0.599476 0.422418 0.029 Uiso 1 1 calc R . . . .
C9 C 0.69483(18) 0.88760(14) 0.03309(15) 0.0302(4) Uani 1 1 d . . . . .
H9 H 0.692066 0.964903 0.033073 0.036 Uiso 1 1 calc R . . . .
C37 C -0.02612(17) 0.91197(13) 0.60934(13) 0.0266(3) Uani 1 1 d . . . . .
H37 H 0.012583 0.902983 0.552185 0.032 Uiso 1 1 calc R . . . .
C31 C 0.05580(19) 0.83287(14) 1.00811(14) 0.0311(4) Uani 1 1 d . . . . .
H31 H -0.019635 0.851721 1.026776 0.037 Uiso 1 1 calc R . . . .
C5 C 1.08621(17) 0.65705(14) 0.31018(13) 0.0265(3) Uani 1 1 d . . . . .
H5 H 1.123870 0.719929 0.372211 0.032 Uiso 1 1 calc R . . . .
C34 C -0.14689(17) 0.93413(14) 0.77641(15) 0.0302(4) Uani 1 1 d . . . . .
H34 H -0.189310 0.940296 0.831446 0.036 Uiso 1 1 calc R . . . .
C3 C 1.12197(18) 0.49961(14) 0.20503(14) 0.0297(4) Uani 1 1 d . . . . .
H3 H 1.183484 0.453360 0.197302 0.036 Uiso 1 1 calc R . . . .
C10 C 0.62393(17) 0.80978(15) -0.07013(14) 0.0301(4) Uani 1 1 d . . . . .
H10 H 0.572646 0.834046 -0.140649 0.036 Uiso 1 1 calc R . . . .
C35 C -0.19883(18) 0.97574(14) 0.67374(15) 0.0324(4) Uani 1 1 d . . . . .
H35 H -0.275524 1.012911 0.659119 0.039 Uiso 1 1 calc R . . . .
C36 C -0.13956(17) 0.96366(14) 0.59106(14) 0.0304(4) Uani 1 1 d . . . . .
H36 H -0.178250 0.991737 0.520326 0.037 Uiso 1 1 calc R . . . .
C29 C 0.27727(19) 0.76909(14) 1.06279(14) 0.0328(4) Uani 1 1 d . . . . .
H29 H 0.353075 0.746395 1.120789 0.039 Uiso 1 1 calc R . . . .
C30 C 0.1671(2) 0.79825(15) 1.08985(14) 0.0348(4) Uani 1 1 d . . . . .
H30 H 0.168452 0.794275 1.165486 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7693(15) . ?
S1 C11 1.7684(15) . ?
O2 C19 1.2079(17) . ?
O1 C20 1.2058(18) . ?
N2 C21 1.4267(18) . ?
N2 C19 1.4056(18) . ?
N2 C20 1.4268(18) . ?
N3 C24 1.4209(18) . ?
N3 C27 1.4005(18) . ?
N3 C38 1.3934(18) . ?
N1 C13 1.3951(18) . ?
N1 C7 1.4353(18) . ?
N1 C6 1.4374(18) . ?
C21 C26 1.389(2) . ?
C21 C22 1.392(2) . ?
C24 C23 1.387(2) . ?
C24 C25 1.391(2) . ?
C1 C6 1.394(2) . ?
C1 C2 1.392(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(2) . ?
C13 C18 1.414(2) . ?
C13 C14 1.411(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(2) . ?
C19 C17 1.4942(19) . ?
C17 C16 1.385(2) . ?
C17 C18 1.374(2) . ?
C16 C15 1.385(2) . ?
C16 C20 1.467(2) . ?
C7 C11 1.392(2) . ?
C7 C8 1.386(2) . ?
C6 C5 1.389(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(2) . ?
C11 C12 1.392(2) . ?
C23 H23 0.9500 . ?
C27 C32 1.408(2) . ?
C27 C28 1.390(2) . ?
C25 H25 0.9500 . ?
C32 C33 1.444(2) . ?
C32 C31 1.394(2) . ?
C38 C33 1.408(2) . ?
C38 C37 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C10 1.383(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(2) . ?
C33 C34 1.399(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C4 C3 1.384(2) . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.383(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(2) . ?
C5 H5 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.379(2) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.398(2) . ?
C36 H36 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.394(2) . ?
C30 H30 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
C11 S1 C1 97.41(7) . . ?
C21 N2 C20 123.01(12) . . ?
C19 N2 C21 125.78(12) . . ?
C19 N2 C20 111.18(11) . . ?
C27 N3 C24 125.36(12) . . ?
C38 N3 C24 126.11(12) . . ?
C38 N3 C27 108.46(12) . . ?
C13 N1 C7 121.27(12) . . ?
C13 N1 C6 120.65(12) . . ?
C7 N1 C6 114.27(11) . . ?
C26 C21 N2 120.65(13) . . ?
C26 C21 C22 120.42(13) . . ?
C22 C21 N2 118.91(13) . . ?
C23 C24 N3 119.79(13) . . ?
C23 C24 C25 119.94(13) . . ?
C25 C24 N3 120.26(13) . . ?
C6 C1 S1 119.23(11) . . ?
C2 C1 S1 120.79(12) . . ?
C2 C1 C6 119.96(14) . . ?
C21 C26 H26 120.3 . . ?
C21 C26 C25 119.33(14) . . ?
C25 C26 H26 120.3 . . ?
N1 C13 C18 120.70(13) . . ?
N1 C13 C14 120.45(13) . . ?
C14 C13 C18 118.85(13) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.91(14) . . ?
C23 C22 H22 120.0 . . ?
O2 C19 N2 125.62(13) . . ?
O2 C19 C17 128.78(13) . . ?
N2 C19 C17 105.59(11) . . ?
C16 C17 C19 108.16(12) . . ?
C18 C17 C19 128.79(13) . . ?
C18 C17 C16 123.04(13) . . ?
C17 C16 C15 119.93(13) . . ?
C17 C16 C20 109.27(13) . . ?
C15 C16 C20 130.80(13) . . ?
C11 C7 N1 118.49(13) . . ?
C8 C7 N1 121.43(13) . . ?
C8 C7 C11 120.01(13) . . ?
C1 C6 N1 118.51(13) . . ?
C5 C6 N1 121.31(13) . . ?
C5 C6 C1 120.15(13) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.61(15) . . ?
C3 C2 H2 120.2 . . ?
C16 C15 H15 120.8 . . ?
C14 C15 C16 118.36(13) . . ?
C14 C15 H15 120.8 . . ?
C7 C11 S1 119.38(11) . . ?
C12 C11 S1 120.61(12) . . ?
C12 C11 C7 119.97(14) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.03(14) . . ?
C22 C23 H23 120.0 . . ?
N3 C27 C32 108.68(13) . . ?
C28 C27 N3 128.91(14) . . ?
C28 C27 C32 122.22(14) . . ?
O1 C20 N2 124.19(13) . . ?
O1 C20 C16 130.12(14) . . ?
N2 C20 C16 105.66(12) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.37(14) . . ?
C26 C25 H25 119.8 . . ?
C27 C32 C33 106.93(13) . . ?
C31 C32 C27 119.13(14) . . ?
C31 C32 C33 133.76(15) . . ?
N3 C38 C33 108.82(13) . . ?
C37 C38 N3 129.26(13) . . ?
C37 C38 C33 121.90(14) . . ?
C11 C12 H12 120.2 . . ?
C10 C12 C11 119.65(15) . . ?
C10 C12 H12 120.2 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.85(15) . . ?
C9 C8 H8 120.1 . . ?
C38 C33 C32 107.06(13) . . ?
C34 C33 C32 133.51(14) . . ?
C34 C33 C38 119.26(14) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 C27 117.20(15) . . ?
C29 C28 H28 121.4 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.49(15) . . ?
C13 C18 H18 121.1 . . ?
C17 C18 C13 117.71(13) . . ?
C17 C18 H18 121.1 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.05(14) . . ?
C15 C14 H14 119.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.03(15) . . ?
C10 C9 H9 120.0 . . ?
C38 C37 H37 121.4 . . ?
C36 C37 C38 117.30(14) . . ?
C36 C37 H37 121.4 . . ?
C32 C31 H31 120.5 . . ?
C30 C31 C32 119.01(15) . . ?
C30 C31 H31 120.5 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.42(15) . . ?
C4 C5 H5 120.3 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.12(15) . . ?
C35 C34 H34 120.4 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.29(14) . . ?
C4 C3 H3 119.9 . . ?
C12 C10 C9 120.41(14) . . ?
C12 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.54(15) . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 121.83(15) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.50(15) . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 120.90(15) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?

_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_1018yhf_0m
_database_code_depnum_ccdc_archive 'CCDC 2071820'
loop_
_audit_author_name
_audit_author_address
'Huifang '
;ChangZhou University
China
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-06-06 downloaded from the CCDC.
;
_audit_creation_date             2020-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H41 N3 O2'
_chemical_formula_sum            'C46 H41 N3 O2'
_chemical_formula_weight         667.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4680(7)
_cell_length_b                   15.4885(7)
_cell_length_c                   16.8014(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.651(2)
_cell_angle_gamma                90
_cell_volume                     3625.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    170
_cell_measurement_theta_max      23.282
_cell_measurement_theta_min      2.518
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0995 before and 0.0718 after correction. The Ratio of minimum to maximum transmission is 0.8723. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25185
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3710
_reflns_number_total             6642
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.045
_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)+(0.0522P)²+1.1779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C34(H34), C33(H33), C28(H28), C30(H30), C22(H22), C43(H43),
 C13(H13), C31(H31), C12(H12), C36(H36), C15(H15), C6(H6), C16(H16), C7(H7),
 C39(H39), C44(H44), C38(H38), C37(H37), C10(H10), C9(H9), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C2(H2A,H2B,H2C), C18(H18A,H18B,H18C), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C20(H20A,H20B,H20C)
;
_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
O2 O 0.48136(15) 0.50018(12) 0.38180(11) 0.0398(5) Uani 1 1 d . . . . .
O1 O 0.50916(16) 0.77061(12) 0.27852(12) 0.0438(6) Uani 1 1 d . . . . .
N2 N 0.48422(17) 0.64556(13) 0.34680(13) 0.0306(6) Uani 1 1 d . . . . .
N1 N 0.75201(19) 0.59702(14) 0.13682(15) 0.0404(7) Uani 1 1 d . . . . .
N3 N 0.34097(18) 0.81048(14) 0.58662(13) 0.0347(6) Uani 1 1 d . . . . .
C26 C 0.5689(2) 0.55132(16) 0.28631(15) 0.0288(7) Uani 1 1 d . . . . .
C29 C 0.4422(2) 0.68355(17) 0.40611(16) 0.0291(7) Uani 1 1 d . . . . .
C27 C 0.6148(2) 0.48225(17) 0.26122(16) 0.0332(7) Uani 1 1 d . . . . .
H27 H 0.605653 0.425158 0.278324 0.040 Uiso 1 1 calc R . . . .
C25 C 0.5079(2) 0.55661(17) 0.34322(16) 0.0312(7) Uani 1 1 d . . . . .
C11 C 0.8160(2) 0.53148(17) 0.12225(17) 0.0334(7) Uani 1 1 d . . . . .
C34 C 0.4686(2) 0.65400(17) 0.48705(16) 0.0322(7) Uani 1 1 d . . . . .
H34 H 0.509701 0.605357 0.501549 0.039 Uiso 1 1 calc R . . . .
C23 C 0.5803(2) 0.63362(16) 0.25751(16) 0.0296(7) Uani 1 1 d . . . . .
C24 C 0.5220(2) 0.69423(17) 0.29242(16) 0.0315(7) Uani 1 1 d . . . . .
C33 C 0.4348(2) 0.69555(17) 0.54679(17) 0.0335(7) Uani 1 1 d . . . . .
H33 H 0.453247 0.675768 0.602362 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3744(2) 0.76579(17) 0.52523(16) 0.0326(7) Uani 1 1 d . . . . .
C21 C 0.6896(2) 0.58241(17) 0.18453(16) 0.0330(7) Uani 1 1 d . . . . .
C14 C 0.9414(2) 0.40475(17) 0.09046(16) 0.0313(7) Uani 1 1 d . . . . .
C28 C 0.6741(2) 0.49799(17) 0.21087(16) 0.0335(7) Uani 1 1 d . . . . .
H28 H 0.705521 0.450744 0.193286 0.040 Uiso 1 1 calc R . . . .
C8 C 0.7688(2) 0.68344(17) 0.11130(17) 0.0337(7) Uani 1 1 d . . . . .
C42 C 0.2789(2) 0.77729(17) 0.62912(16) 0.0320(7) Uani 1 1 d . . . . .
C35 C 0.3580(2) 0.89733(17) 0.60781(16) 0.0346(7) Uani 1 1 d . . . . .
C5 C 0.8030(2) 0.85187(17) 0.06385(17) 0.0338(7) Uani 1 1 d . . . . .
C30 C 0.3800(2) 0.75334(17) 0.38415(17) 0.0350(7) Uani 1 1 d . . . . .
H30 H 0.360930 0.772835 0.328498 0.042 Uiso 1 1 calc R . . . .
C41 C 0.2558(2) 0.84282(18) 0.67874(16) 0.0347(7) Uani 1 1 d . . . . .
C22 C 0.6386(2) 0.65127(17) 0.20764(17) 0.0346(7) Uani 1 1 d . . . . .
H22 H 0.644533 0.708397 0.189052 0.042 Uiso 1 1 calc R . . . .
C43 C 0.2408(2) 0.69456(18) 0.62648(17) 0.0386(8) Uani 1 1 d . . . . .
H43 H 0.256634 0.650872 0.592704 0.046 Uiso 1 1 calc R . . . .
C40 C 0.3067(2) 0.91953(18) 0.66493(16) 0.0359(7) Uani 1 1 d . . . . .
C13 C 0.8714(2) 0.44337(18) 0.02769(18) 0.0403(8) Uani 1 1 d . . . . .
H13 H 0.865712 0.426719 -0.027854 0.048 Uiso 1 1 calc R . . . .
C31 C 0.3460(2) 0.79421(17) 0.44401(17) 0.0372(7) Uani 1 1 d . . . . .
H31 H 0.303289 0.841724 0.429377 0.045 Uiso 1 1 calc R . . . .
C12 C 0.8097(2) 0.50521(18) 0.04305(18) 0.0391(8) Uani 1 1 d . . . . .
H12 H 0.762309 0.529791 -0.001728 0.047 Uiso 1 1 calc R . . . .
C36 C 0.4159(2) 0.95629(19) 0.58167(18) 0.0410(8) Uani 1 1 d . . . . .
H36 H 0.451638 0.940163 0.544159 0.049 Uiso 1 1 calc R . . . .
C15 C 0.9479(2) 0.43357(19) 0.17010(17) 0.0437(8) Uani 1 1 d . . . . .
H15 H 0.995891 0.409890 0.214947 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8656(2) 0.81084(19) 0.12984(17) 0.0450(8) Uani 1 1 d . . . . .
H6 H 0.921683 0.840334 0.160000 0.054 Uiso 1 1 calc R . . . .
C16 C 0.8866(2) 0.49560(19) 0.18609(18) 0.0462(9) Uani 1 1 d . . . . .
H16 H 0.893061 0.513712 0.241345 0.055 Uiso 1 1 calc R . . . .
C7 C 0.8485(2) 0.72768(18) 0.15312(17) 0.0426(8) Uani 1 1 d . . . . .
H7 H 0.892973 0.701269 0.198742 0.051 Uiso 1 1 calc R . . . .
C17 C 1.0073(2) 0.33399(18) 0.07411(18) 0.0389(8) Uani 1 1 d . . . . .
C39 C 0.3125(2) 1.00415(19) 0.69500(18) 0.0463(9) Uani 1 1 d . . . . .
H39 H 0.278251 1.020654 0.733537 0.056 Uiso 1 1 calc R . . . .
C1 C 0.8184(2) 0.94429(18) 0.03753(18) 0.0405(8) Uani 1 1 d . . . . .
C44 C 0.1794(2) 0.6783(2) 0.67450(18) 0.0440(8) Uani 1 1 d . . . . .
H44 H 0.152461 0.622275 0.673945 0.053 Uiso 1 1 calc R . . . .
C38 C 0.3683(3) 1.0630(2) 0.6680(2) 0.0507(9) Uani 1 1 d . . . . .
H38 H 0.371954 1.120806 0.687646 0.061 Uiso 1 1 calc R . . . .
C37 C 0.4195(2) 1.0393(2) 0.6123(2) 0.0488(9) Uani 1 1 d . . . . .
H37 H 0.457960 1.081152 0.594994 0.059 Uiso 1 1 calc R . . . .
C10 C 0.7050(2) 0.72182(19) 0.04456(19) 0.0493(9) Uani 1 1 d . . . . .
H10 H 0.649487 0.691620 0.014327 0.059 Uiso 1 1 calc R . . . .
C9 C 0.7230(2) 0.80467(19) 0.02220(19) 0.0481(9) Uani 1 1 d . . . . .
H9 H 0.678517 0.830538 -0.023761 0.058 Uiso 1 1 calc R . . . .
C45 C 0.1560(2) 0.7422(2) 0.72387(19) 0.0489(9) Uani 1 1 d . . . . .
H45 H 0.113466 0.728865 0.756455 0.059 Uiso 1 1 calc R . . . .
C46 C 0.1931(2) 0.8241(2) 0.72653(18) 0.0467(9) Uani 1 1 d . . . . .
H46 H 0.176339 0.867293 0.760327 0.056 Uiso 1 1 calc R . . . .
C19 C 1.0042(3) 0.3282(2) -0.01758(19) 0.0566(10) Uani 1 1 d . . . . .
H19A H 0.939707 0.311052 -0.049607 0.085 Uiso 1 1 calc GR . . . .
H19B H 1.050912 0.285193 -0.024986 0.085 Uiso 1 1 calc GR . . . .
H19C H 1.020080 0.384596 -0.036815 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.7336(3) 1.0006(2) 0.0440(2) 0.0625(11) Uani 1 1 d . . . . .
H2A H 0.674694 0.980042 0.004648 0.094 Uiso 1 1 calc GR . . . .
H2B H 0.745452 1.060691 0.031224 0.094 Uiso 1 1 calc GR . . . .
H2C H 0.726310 0.997224 0.100245 0.094 Uiso 1 1 calc GR . . . .
C18 C 1.1118(3) 0.3517(3) 0.1217(2) 0.0656(11) Uani 1 1 d . . . . .
H18A H 1.130784 0.408813 0.106702 0.098 Uiso 1 1 calc GR . . . .
H18B H 1.153353 0.307613 0.107588 0.098 Uiso 1 1 calc GR . . . .
H18C H 1.117955 0.349827 0.181198 0.098 Uiso 1 1 calc GR . . . .
C3 C 0.8234(3) 0.9440(2) -0.0523(2) 0.0673(11) Uani 1 1 d . . . . .
H3A H 0.877205 0.907850 -0.057163 0.101 Uiso 1 1 calc GR . . . .
H3B H 0.832885 1.003152 -0.069362 0.101 Uiso 1 1 calc GR . . . .
H3C H 0.763378 0.920931 -0.087943 0.101 Uiso 1 1 calc GR . . . .
C4 C 0.9103(3) 0.9836(2) 0.0916(3) 0.0845(14) Uani 1 1 d . . . . .
H4A H 0.906921 0.985577 0.149067 0.127 Uiso 1 1 calc GR . . . .
H4B H 0.917891 1.042311 0.072530 0.127 Uiso 1 1 calc GR . . . .
H4C H 0.965259 0.948311 0.088105 0.127 Uiso 1 1 calc GR . . . .
C20 C 0.9747(3) 0.2476(2) 0.1006(3) 0.0745(13) Uani 1 1 d . . . . .
H20A H 0.978989 0.249286 0.159792 0.112 Uiso 1 1 calc GR . . . .
H20B H 1.016046 0.201465 0.089756 0.112 Uiso 1 1 calc GR . . . .
H20C H 0.908148 0.236565 0.069277 0.112 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C25 1.211(3) . ?
O1 C24 1.210(3) . ?
N2 C29 1.426(3) . ?
N2 C25 1.425(3) . ?
N2 C24 1.404(3) . ?
N1 C11 1.439(4) . ?
N1 C21 1.379(4) . ?
N1 C8 1.446(3) . ?
N3 C32 1.430(3) . ?
N3 C42 1.388(4) . ?
N3 C35 1.396(3) . ?
C26 C27 1.384(4) . ?
C26 C25 1.467(4) . ?
C26 C23 1.389(3) . ?
C29 C34 1.387(4) . ?
C29 C30 1.391(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C11 C12 1.371(4) . ?
C11 C16 1.383(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(4) . ?
C23 C24 1.484(4) . ?
C23 C22 1.367(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(4) . ?
C32 C31 1.386(4) . ?
C21 C28 1.418(4) . ?
C21 C22 1.410(4) . ?
C14 C13 1.386(4) . ?
C14 C15 1.390(4) . ?
C14 C17 1.525(4) . ?
C28 H28 0.9500 . ?
C8 C7 1.363(4) . ?
C8 C10 1.379(4) . ?
C42 C41 1.410(4) . ?
C42 C43 1.391(4) . ?
C35 C40 1.405(4) . ?
C35 C36 1.389(4) . ?
C5 C6 1.383(4) . ?
C5 C1 1.532(4) . ?
C5 C9 1.388(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C41 C40 1.450(4) . ?
C41 C46 1.394(4) . ?
C22 H22 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.375(4) . ?
C40 C39 1.399(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(4) . ?
C31 H31 0.9500 . ?
C12 H12 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(4) . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C17 C19 1.532(4) . ?
C17 C18 1.531(4) . ?
C17 C20 1.524(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.374(5) . ?
C1 C2 1.534(4) . ?
C1 C3 1.531(4) . ?
C1 C4 1.520(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.391(5) . ?
C37 H37 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.375(4) . ?
C46 H46 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 N2 C29 125.5(2) . . ?
C24 N2 C29 123.2(2) . . ?
C24 N2 C25 110.6(2) . . ?
C11 N1 C8 115.8(2) . . ?
C21 N1 C11 122.4(2) . . ?
C21 N1 C8 120.9(2) . . ?
C42 N3 C32 125.7(2) . . ?
C42 N3 C35 108.6(2) . . ?
C35 N3 C32 125.4(2) . . ?
C27 C26 C25 131.6(2) . . ?
C27 C26 C23 119.5(3) . . ?
C23 C26 C25 108.9(2) . . ?
C34 C29 N2 119.5(2) . . ?
C34 C29 C30 120.2(2) . . ?
C30 C29 N2 120.1(2) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 H27 120.7 . . ?
O2 C25 N2 124.1(3) . . ?
O2 C25 C26 129.9(2) . . ?
N2 C25 C26 106.0(2) . . ?
C12 C11 N1 119.8(3) . . ?
C12 C11 C16 118.4(3) . . ?
C16 C11 N1 121.7(3) . . ?
C29 C34 H34 120.0 . . ?
C29 C34 C33 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C26 C23 C24 108.0(2) . . ?
C22 C23 C26 123.2(3) . . ?
C22 C23 C24 128.7(2) . . ?
O1 C24 N2 125.7(3) . . ?
O1 C24 C23 128.0(3) . . ?
N2 C24 C23 106.3(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C33 C32 N3 120.4(2) . . ?
C33 C32 C31 120.4(3) . . ?
C31 C32 N3 119.2(2) . . ?
N1 C21 C28 121.1(2) . . ?
N1 C21 C22 120.7(2) . . ?
C22 C21 C28 118.2(3) . . ?
C13 C14 C15 116.1(3) . . ?
C13 C14 C17 122.5(2) . . ?
C15 C14 C17 121.4(3) . . ?
C27 C28 C21 122.1(3) . . ?
C27 C28 H28 118.9 . . ?
C21 C28 H28 118.9 . . ?
C7 C8 N1 119.9(3) . . ?
C7 C8 C10 119.3(3) . . ?
C10 C8 N1 120.8(3) . . ?
N3 C42 C41 109.1(2) . . ?
N3 C42 C43 129.1(3) . . ?
C43 C42 C41 121.8(3) . . ?
N3 C35 C40 108.7(3) . . ?
C36 C35 N3 129.3(3) . . ?
C36 C35 C40 122.0(3) . . ?
C6 C5 C1 123.1(3) . . ?
C6 C5 C9 116.0(3) . . ?
C9 C5 C1 120.9(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C42 C41 C40 106.5(3) . . ?
C46 C41 C42 119.1(3) . . ?
C46 C41 C40 134.4(3) . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C42 C43 H43 121.2 . . ?
C44 C43 C42 117.6(3) . . ?
C44 C43 H43 121.2 . . ?
C35 C40 C41 107.1(2) . . ?
C39 C40 C35 119.0(3) . . ?
C39 C40 C41 133.9(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 C14 122.3(3) . . ?
C12 C13 H13 118.9 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C35 C36 H36 121.3 . . ?
C37 C36 C35 117.4(3) . . ?
C37 C36 H36 121.3 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 H6 119.2 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C14 C17 C19 111.9(2) . . ?
C14 C17 C18 110.7(2) . . ?
C18 C17 C19 107.0(3) . . ?
C20 C17 C14 108.7(3) . . ?
C20 C17 C19 108.3(3) . . ?
C20 C17 C18 110.1(3) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 C40 119.1(3) . . ?
C38 C39 H39 120.5 . . ?
C5 C1 C2 109.2(3) . . ?
C3 C1 C5 109.4(2) . . ?
C3 C1 C2 108.8(3) . . ?
C4 C1 C5 111.9(3) . . ?
C4 C1 C2 108.5(3) . . ?
C4 C1 C3 108.9(3) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.3(3) . . ?
C45 C44 H44 119.4 . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C37 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C36 C37 C38 121.6(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C8 C10 H10 120.4 . . ?
C8 C10 C9 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C5 C9 H9 118.5 . . ?
C10 C9 C5 123.0(3) . . ?
C10 C9 H9 118.5 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 H46 120.6 . . ?
C45 C46 C41 118.8(3) . . ?
C45 C46 H46 120.6 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
