# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1225_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1983745'
loop_
_audit_author_name
_audit_author_address
BPMT
;huzhou univercity
China
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2019-12-25
_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         'C53 H39 N5 O2 S'
_chemical_formula_sum            'C53 H39 N5 O2 S'
_chemical_formula_weight         809.95
_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                   10.3043(4)
_cell_length_b                   10.5271(5)
_cell_length_c                   21.1147(9)
_cell_angle_alpha                88.6340(10)
_cell_angle_beta                 86.866(2)
_cell_angle_gamma                70.3310(10)
_cell_volume                     2153.50(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.052
_cell_measurement_theta_min      2.269
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0744 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.9304. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24680
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5083
_reflns_number_total             8759
_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 V8.38A (?, 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         0.218
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.026
_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)+(0.0500P)²+0.6025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1385
_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:
 C10(H10), C3(H3), C35(H35), C4(H4), C34(H34), C38(H38), C27(H27), C9(H9),
 C53(H53), C40(H40), C26(H26), C43(H43), C15(H15), C49(H49), C13(H13), C41(H41),
  C45(H45), C46(H46), C44(H44), C18(H18), C25(H25), C6(H6), C7(H7), C37(H37),
 C47(H47), C20(H20), C17(H17), C12(H12), C52(H52), C50(H50), C31(H31), C51(H51),
  C32(H32)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
;
_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
S001 S 0.48301(8) 0.66288(7) 0.36554(4) 0.0522(2) Uani 1 1 d . . . . .
O2 O 1.18049(18) 0.39991(18) -0.00753(8) 0.0462(5) Uani 1 1 d . . . . .
O1 O 1.40067(18) -0.47523(17) 0.15010(9) 0.0506(5) Uani 1 1 d . . . . .
N5 N -0.5912(2) 0.9732(2) 0.81286(9) 0.0369(5) Uani 1 1 d . . . . .
N1 N 1.0809(2) 0.0654(2) 0.18394(9) 0.0374(5) Uani 1 1 d . . . . .
N3 N 0.3935(2) 0.6095(2) 0.41798(10) 0.0431(6) Uani 1 1 d . . . . .
N2 N 0.5940(2) 0.5226(2) 0.34077(10) 0.0438(6) Uani 1 1 d . . . . .
C48 C -0.6776(2) 1.1058(2) 0.79881(11) 0.0317(6) Uani 1 1 d . . . . .
C10 C 1.3871(3) -0.2418(3) 0.16044(11) 0.0367(6) Uani 1 1 d . . . . .
H10 H 1.483850 -0.263886 0.152809 0.044 Uiso 1 1 calc R . . . .
C42 C -0.6119(2) 0.9173(2) 0.87338(11) 0.0328(6) Uani 1 1 d . . . . .
C3 C 1.1415(2) 0.2022(3) 0.02627(12) 0.0364(6) Uani 1 1 d . . . . .
H3 H 1.146914 0.177804 -0.017067 0.044 Uiso 1 1 calc R . . . .
C35 C -0.0188(2) 0.4274(3) 0.60089(11) 0.0360(6) Uani 1 1 d . . . . .
H35 H -0.008780 0.336188 0.592592 0.043 Uiso 1 1 calc R . . . .
C30 C 0.0810(2) 0.4791(3) 0.57662(11) 0.0339(6) Uani 1 1 d . . . . .
C5 C 1.1095(2) 0.1519(2) 0.13635(11) 0.0338(6) Uani 1 1 d . . . . .
C36 C -0.2725(2) 0.7267(2) 0.68872(11) 0.0323(6) Uani 1 1 d . . . . .
C2 C 1.1582(2) 0.3220(3) 0.04242(12) 0.0353(6) Uani 1 1 d . . . . .
C4 C 1.1171(2) 0.1182(3) 0.07284(11) 0.0357(6) Uani 1 1 d . . . . .
H4 H 1.105358 0.036153 0.061350 0.043 Uiso 1 1 calc R . . . .
C34 C -0.1324(2) 0.5056(3) 0.63689(11) 0.0354(6) Uani 1 1 d . . . . .
H34 H -0.198418 0.466767 0.653212 0.043 Uiso 1 1 calc R . . . .
C38 C -0.4209(2) 0.9489(3) 0.72360(11) 0.0354(6) Uani 1 1 d . . . . .
H38 H -0.446626 1.044192 0.719604 0.042 Uiso 1 1 calc R . . . .
C27 C 0.2810(2) 0.4483(3) 0.49988(11) 0.0361(6) Uani 1 1 d . . . . .
H27 H 0.251132 0.544074 0.500214 0.043 Uiso 1 1 calc R . . . .
C11 C 1.3289(3) -0.3415(2) 0.16235(12) 0.0362(6) Uani 1 1 d . . . . .
C9 C 1.3041(2) -0.1091(3) 0.16969(11) 0.0355(6) Uani 1 1 d . . . . .
H9 H 1.344891 -0.040363 0.168323 0.043 Uiso 1 1 calc R . . . .
C53 C -0.7244(2) 1.2010(3) 0.84659(12) 0.0360(6) Uani 1 1 d . . . . .
H53 H -0.697039 1.176580 0.888667 0.043 Uiso 1 1 calc R . . . .
C19 C 0.7528(2) 0.2259(2) 0.32072(11) 0.0335(6) Uani 1 1 d . . . . .
C33 C -0.1521(2) 0.6403(3) 0.64971(11) 0.0322(6) Uani 1 1 d . . . . .
C8 C 1.1631(2) -0.0743(2) 0.18088(11) 0.0342(6) Uani 1 1 d . . . . .
C28 C 0.2033(2) 0.3951(3) 0.53804(11) 0.0363(6) Uani 1 1 d . . . . .
C16 C 0.9724(2) 0.1169(2) 0.22996(11) 0.0337(6) Uani 1 1 d . . . . .
C21 C 0.6372(2) 0.2815(2) 0.36751(11) 0.0340(6) Uani 1 1 d . . . . .
C22 C 0.5649(2) 0.4238(3) 0.37348(11) 0.0352(6) Uani 1 1 d . . . . .
C40 C -0.4515(2) 0.7533(2) 0.77176(11) 0.0349(6) Uani 1 1 d . . . . .
H40 H -0.499464 0.712840 0.800960 0.042 Uiso 1 1 calc R . . . .
C26 C 0.5895(2) 0.2011(3) 0.40818(12) 0.0394(6) Uani 1 1 d . . . . .
H26 H 0.635573 0.106301 0.406551 0.047 Uiso 1 1 calc R . . . .
C23 C 0.4504(2) 0.4738(3) 0.41831(11) 0.0350(6) Uani 1 1 d . . . . .
C43 C -0.5052(3) 0.8708(3) 0.91442(12) 0.0396(6) Uani 1 1 d . . . . .
H43 H -0.416621 0.875026 0.902171 0.048 Uiso 1 1 calc R . . . .
C24 C 0.4022(2) 0.3863(3) 0.45826(11) 0.0349(6) Uani 1 1 d . . . . .
C15 C 0.9641(3) 0.0485(3) 0.28638(12) 0.0379(6) Uani 1 1 d . . . . .
H15 H 1.033425 -0.035404 0.294753 0.046 Uiso 1 1 calc R . . . .
C49 C -0.7191(2) 1.1437(3) 0.73741(12) 0.0404(6) Uani 1 1 d . . . . .
H49 H -0.689925 1.079920 0.703983 0.048 Uiso 1 1 calc R . . . .
C13 C 1.1052(3) -0.1759(3) 0.18494(12) 0.0401(6) Uani 1 1 d . . . . .
H13 H 1.008728 -0.154142 0.193438 0.048 Uiso 1 1 calc R . . . .
C41 C -0.3448(2) 0.6721(3) 0.73274(11) 0.0353(6) Uani 1 1 d . . . . .
H41 H -0.320393 0.576868 0.736135 0.042 Uiso 1 1 calc R . . . .
C45 C -0.6548(3) 0.8117(3) 0.99140(12) 0.0397(6) Uani 1 1 d . . . . .
H45 H -0.669510 0.775456 1.031705 0.048 Uiso 1 1 calc R . . . .
C39 C -0.4893(2) 0.8928(3) 0.76888(11) 0.0334(6) Uani 1 1 d . . . . .
C46 C -0.7612(3) 0.8582(3) 0.95086(12) 0.0380(6) Uani 1 1 d . . . . .
H46 H -0.849714 0.854272 0.963463 0.046 Uiso 1 1 calc R . . . .
C44 C -0.5270(3) 0.8183(3) 0.97303(12) 0.0431(7) Uani 1 1 d . . . . .
H44 H -0.453265 0.786607 1.000862 0.052 Uiso 1 1 calc R . . . .
C18 C 0.7636(2) 0.2930(3) 0.26428(11) 0.0371(6) Uani 1 1 d . . . . .
H18 H 0.695775 0.377984 0.256284 0.044 Uiso 1 1 calc R . . . .
C25 C 0.4766(3) 0.2510(3) 0.45204(12) 0.0390(6) Uani 1 1 d . . . . .
H25 H 0.450479 0.188513 0.478538 0.047 Uiso 1 1 calc R . . . .
C6 C 1.1309(2) 0.2696(3) 0.15203(12) 0.0366(6) Uani 1 1 d . . . . .
H6 H 1.129557 0.292175 0.195404 0.044 Uiso 1 1 calc R . . . .
C7 C 1.1541(2) 0.3550(3) 0.10543(12) 0.0378(6) Uani 1 1 d . . . . .
H7 H 1.167338 0.436347 0.116849 0.045 Uiso 1 1 calc R . . . .
C37 C -0.3160(2) 0.8670(3) 0.68453(11) 0.0372(6) Uani 1 1 d . . . . .
H37 H -0.271727 0.907609 0.653625 0.045 Uiso 1 1 calc R . . . .
C47 C -0.7405(2) 0.9103(2) 0.89208(11) 0.0353(6) Uani 1 1 d . . . . .
H47 H -0.814501 0.941538 0.864365 0.042 Uiso 1 1 calc R . . . .
C20 C 0.8559(3) 0.1016(3) 0.33037(12) 0.0379(6) Uani 1 1 d . . . . .
H20 H 0.851337 0.052266 0.368211 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8694(2) 0.2403(3) 0.21961(12) 0.0373(6) Uani 1 1 d . . . . .
H17 H 0.872371 0.288457 0.181253 0.045 Uiso 1 1 calc R . . . .
C12 C 1.1884(3) -0.3087(3) 0.17659(13) 0.0433(7) Uani 1 1 d . . . . .
H12 H 1.148936 -0.378236 0.180638 0.052 Uiso 1 1 calc R . . . .
C52 C -0.8101(3) 1.3307(3) 0.83405(13) 0.0424(7) Uani 1 1 d . . . . .
H52 H -0.842748 1.393895 0.867577 0.051 Uiso 1 1 calc R . . . .
C50 C -0.8028(3) 1.2744(3) 0.72533(13) 0.0499(7) Uani 1 1 d . . . . .
H50 H -0.829749 1.300043 0.683293 0.060 Uiso 1 1 calc R . . . .
C31 C 0.0629(3) 0.6126(3) 0.59038(13) 0.0462(7) Uani 1 1 d . . . . .
H31 H 0.130260 0.650666 0.575191 0.055 Uiso 1 1 calc R . . . .
C51 C -0.8480(3) 1.3684(3) 0.77322(14) 0.0495(7) Uani 1 1 d . . . . .
H51 H -0.904771 1.458190 0.764218 0.059 Uiso 1 1 calc R . . . .
C32 C -0.0508(3) 0.6901(3) 0.62556(13) 0.0468(7) Uani 1 1 d . . . . .
H32 H -0.060470 0.781300 0.633678 0.056 Uiso 1 1 calc R . . . .
N4 N 0.2557(3) 0.1393(3) 0.55202(15) 0.0797(9) Uani 1 1 d . . . . .
C29 C 0.2342(3) 0.2523(3) 0.54469(13) 0.0489(7) Uani 1 1 d . . . . .
C1 C 1.1929(3) 0.5264(3) 0.00726(14) 0.0530(8) Uani 1 1 d . . . . .
H1A H 1.197498 0.576422 -0.032047 0.079 Uiso 1 1 calc GR . . . .
H1B H 1.277179 0.511273 0.030079 0.079 Uiso 1 1 calc GR . . . .
H1C H 1.112666 0.578452 0.033932 0.079 Uiso 1 1 calc GR . . . .
C14 C 1.5388(3) -0.5059(3) 0.12435(15) 0.0564(8) Uani 1 1 d . . . . .
H14A H 1.538882 -0.451470 0.086043 0.085 Uiso 1 1 calc GR . . . .
H14B H 1.576859 -0.601824 0.113604 0.085 Uiso 1 1 calc GR . . . .
H14C H 1.595376 -0.485301 0.155748 0.085 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
S001 N3 1.613(2) . ?
S001 N2 1.611(2) . ?
O2 C2 1.378(3) . ?
O2 C1 1.423(3) . ?
O1 C11 1.375(3) . ?
O1 C14 1.428(3) . ?
N5 C48 1.414(3) . ?
N5 C42 1.430(3) . ?
N5 C39 1.419(3) . ?
N1 C5 1.425(3) . ?
N1 C8 1.430(3) . ?
N1 C16 1.409(3) . ?
N3 C23 1.349(3) . ?
N2 C22 1.343(3) . ?
C48 C53 1.387(3) . ?
C48 C49 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(3) . ?
C10 C9 1.383(3) . ?
C42 C43 1.387(3) . ?
C42 C47 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.381(3) . ?
C3 C4 1.376(3) . ?
C35 H35 0.9500 . ?
C35 C30 1.386(3) . ?
C35 C34 1.382(3) . ?
C30 C28 1.485(3) . ?
C30 C31 1.389(4) . ?
C5 C4 1.387(3) . ?
C5 C6 1.380(3) . ?
C36 C33 1.487(3) . ?
C36 C41 1.391(3) . ?
C36 C37 1.394(3) . ?
C2 C7 1.378(3) . ?
C4 H4 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.395(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(3) . ?
C38 C37 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.347(3) . ?
C27 C24 1.455(3) . ?
C11 C12 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.383(3) . ?
C19 C21 1.472(3) . ?
C19 C18 1.389(3) . ?
C19 C20 1.399(3) . ?
C33 C32 1.386(4) . ?
C8 C13 1.388(3) . ?
C28 C29 1.433(4) . ?
C16 C15 1.391(3) . ?
C16 C17 1.395(3) . ?
C21 C22 1.435(3) . ?
C21 C26 1.377(3) . ?
C22 C23 1.431(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C40 C39 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.408(3) . ?
C23 C24 1.426(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(3) . ?
C24 C25 1.377(3) . ?
C15 H15 0.9500 . ?
C15 C20 1.383(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(3) . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.377(3) . ?
C45 C44 1.377(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(3) . ?
C44 H44 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.375(3) . ?
C25 H25 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C37 H37 0.9500 . ?
C47 H47 0.9500 . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.374(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(3) . ?
C51 H51 0.9500 . ?
C32 H32 0.9500 . ?
N4 C29 1.143(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N2 S001 N3 101.06(11) . . ?
C2 O2 C1 117.3(2) . . ?
C11 O1 C14 116.3(2) . . ?
C48 N5 C42 117.89(18) . . ?
C48 N5 C39 122.9(2) . . ?
C39 N5 C42 119.16(19) . . ?
C5 N1 C8 116.99(19) . . ?
C16 N1 C5 120.39(19) . . ?
C16 N1 C8 122.6(2) . . ?
C23 N3 S001 105.99(17) . . ?
C22 N2 S001 106.66(17) . . ?
C53 C48 N5 120.2(2) . . ?
C53 C48 C49 118.5(2) . . ?
C49 C48 N5 121.3(2) . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C43 C42 N5 120.9(2) . . ?
C43 C42 C47 119.0(2) . . ?
C47 C42 N5 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C30 121.5(3) . . ?
C35 C30 C28 121.5(2) . . ?
C35 C30 C31 117.3(2) . . ?
C31 C30 C28 121.2(2) . . ?
C4 C5 N1 120.1(2) . . ?
C6 C5 N1 121.3(2) . . ?
C6 C5 C4 118.6(2) . . ?
C41 C36 C33 121.9(2) . . ?
C41 C36 C37 116.5(2) . . ?
C37 C36 C33 121.6(2) . . ?
O2 C2 C3 115.8(2) . . ?
O2 C2 C7 124.5(2) . . ?
C7 C2 C3 119.6(2) . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C35 C34 H34 119.4 . . ?
C35 C34 C33 121.3(2) . . ?
C33 C34 H34 119.4 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(2) . . ?
C28 C27 H27 114.0 . . ?
C28 C27 C24 131.9(2) . . ?
C24 C27 H27 114.0 . . ?
O1 C11 C12 116.2(2) . . ?
C10 C11 O1 124.2(2) . . ?
C10 C11 C12 119.5(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 H9 119.3 . . ?
C48 C53 H53 119.4 . . ?
C52 C53 C48 121.2(2) . . ?
C52 C53 H53 119.4 . . ?
C18 C19 C21 121.7(2) . . ?
C18 C19 C20 116.7(2) . . ?
C20 C19 C21 121.6(2) . . ?
C34 C33 C36 122.6(2) . . ?
C32 C33 C36 120.9(2) . . ?
C32 C33 C34 116.5(2) . . ?
C9 C8 N1 118.9(2) . . ?
C9 C8 C13 118.9(2) . . ?
C13 C8 N1 122.2(2) . . ?
C27 C28 C30 122.8(2) . . ?
C27 C28 C29 122.0(2) . . ?
C29 C28 C30 115.2(2) . . ?
C15 C16 N1 122.0(2) . . ?
C15 C16 C17 118.1(2) . . ?
C17 C16 N1 119.9(2) . . ?
C22 C21 C19 122.4(2) . . ?
C26 C21 C19 122.5(2) . . ?
C26 C21 C22 115.1(2) . . ?
N2 C22 C21 126.5(2) . . ?
N2 C22 C23 112.8(2) . . ?
C23 C22 C21 120.7(2) . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.1(2) . . ?
C39 C40 H40 119.5 . . ?
C21 C26 H26 118.1 . . ?
C21 C26 C25 123.8(2) . . ?
C25 C26 H26 118.1 . . ?
N3 C23 C22 113.5(2) . . ?
N3 C23 C24 124.3(2) . . ?
C24 C23 C22 122.2(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.8 . . ?
C23 C24 C27 117.3(2) . . ?
C25 C24 C27 127.6(2) . . ?
C25 C24 C23 115.2(2) . . ?
C16 C15 H15 119.7 . . ?
C20 C15 C16 120.5(2) . . ?
C20 C15 H15 119.7 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C36 C41 H41 119.2 . . ?
C40 C41 C36 121.6(2) . . ?
C40 C41 H41 119.2 . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(2) . . ?
C38 C39 N5 122.1(2) . . ?
C40 C39 N5 119.9(2) . . ?
C40 C39 C38 118.0(2) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(2) . . ?
C47 C46 H46 119.7 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C19 C18 H18 119.0 . . ?
C17 C18 C19 122.1(2) . . ?
C17 C18 H18 119.0 . . ?
C26 C25 H25 118.5 . . ?
C24 C25 C26 122.9(2) . . ?
C24 C25 H25 118.5 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.0(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.4(2) . . ?
C38 C37 H37 118.8 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.1(2) . . ?
C46 C47 H47 119.9 . . ?
C19 C20 H20 119.1 . . ?
C15 C20 C19 121.9(2) . . ?
C15 C20 H20 119.1 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C53 C52 H52 119.9 . . ?
C51 C52 C53 120.1(3) . . ?
C51 C52 H52 119.9 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(3) . . ?
C51 C50 H50 119.4 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C52 C51 C50 119.2(3) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C33 C32 H32 118.8 . . ?
C31 C32 C33 122.4(3) . . ?
C31 C32 H32 118.8 . . ?
N4 C29 C28 177.4(3) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 2.101
0 1 0 2.054
0 -1 1 2.275
0 0 1 0.966
0 0 2 1.932
2 1 4 5.421

_platon_squeeze_details          
;
TITL 1225_0m_a.res in P-1
CELL   10.3043   10.5271   21.1147     88.63     86.87     70.33
SPGR P-1
# Solvent Accessible Volume =       200
# Electrons Found in S.A.V. =        32
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.101 0.909 0.467 !       5.60 eA-3
Q102 0.254 0.097 0.343 !       0.91 eA-3
Q103 0.460 0.187 0.477 !       0.75 eA-3
Q104 0.692 0.808 0.114 !       0.75 eA-3
Q105 0.124 0.275 0.208 !       0.74 eA-3
Q106 0.834 0.028 0.143 !       0.72 eA-3
Q107 0.059 0.222 0.353 !       0.72 eA-3
Q108 0.443 0.946 0.271 !       0.72 eA-3
Q109 0.847 0.850 0.015 !       0.70 eA-3
Q110 0.847 0.031 0.374 !       0.68 eA-3
Q111 0.875 0.285 0.174 !       0.67 eA-3
Q112 0.317 0.791 0.030 !       0.66 eA-3
Q113 0.686 0.416 0.242 !       0.66 eA-3
Q114 0.928 0.532 0.234 !       0.65 eA-3
Q115 0.314 0.450 0.248 !       0.65 eA-3
Q116 0.598 0.538 0.140 !       0.65 eA-3
Q117 0.501 0.291 0.194 !       0.64 eA-3
Q118 0.411 0.133 0.092 !       0.64 eA-3
Q119 0.180 0.424 0.126 !       0.64 eA-3
Q120 0.353 0.963 0.168 !       0.63 eA-3
Q121 0.622 0.104 0.393 !       0.62 eA-3
Q122 0.858 0.159 0.029 !       0.61 eA-3
Q123 0.753 0.444 0.506 !       0.61 eA-3
Q124 0.104 0.030 0.058 !       0.61 eA-3
Q125 0.846 0.594 0.127 !       0.61 eA-3
Q126 1.001 0.690 0.402 !       0.61 eA-3
Q127 0.139 0.618 0.184 !       0.60 eA-3
Q128 0.555 0.571 0.077 !       0.58 eA-3
Q129 0.033 0.963 0.296 !       0.57 eA-3
Q130 0.126 0.982 0.085 !       0.57 eA-3
Q131 0.116 0.584 0.042 !       0.57 eA-3
Q132 0.580 0.404 0.125 !       0.56 eA-3
Q133 0.811 0.404 0.033 !       0.55 eA-3
Q134 0.849 0.350 0.412 !       0.53 eA-3
Q135 0.211 0.537 0.343 !       0.53 eA-3
Q136 0.449 0.178 0.006 !       0.53 eA-3
Q137 0.281 0.497 0.036 !       0.52 eA-3
Q138 0.494 0.717 0.161 !       0.51 eA-3
Q139 0.693 0.915 0.303 !       0.51 eA-3
Q140 0.896 0.307 0.456 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 200 33 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
