# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_220196942p_0m
_database_code_depnum_ccdc_archive 'CCDC 1966568'
loop_
_audit_author_name
_audit_author_address
'Shengyi Yang'
;Soochow University
China
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-01-12 downloaded from the CCDC.
;
_audit_creation_date             2019-06-17
_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         'C54 H39 N5 S'
_chemical_formula_sum            'C54 H39 N5 S'
_chemical_formula_weight         789.96
_chemical_absolute_configuration rmad
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.9431(8)
_cell_length_b                   7.3073(3)
_cell_length_c                   17.9975(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.258(2)
_cell_angle_gamma                90
_cell_volume                     1956.94(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5821
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.299
_cell_measurement_theta_min      2.543
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.2344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1034 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.8960. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19748
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.551
_reflns_Friedel_fraction_full    0.726
_reflns_Friedel_fraction_max     0.628
_reflns_number_gt                6365
_reflns_number_total             7352
_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         0.218
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2027 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.041
_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)+(0.0363P)²+0.3585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0915
_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:
 C14(H14), C39(H39), C26(H26), C24(H24), C28(H28), C27(H27), C38(H38), C8(H8),
 C32(H32), C15(H15), C42(H42), C54(H54), C48(H48), C33(H33), C50(H50), C18(H18),
  C41(H41), C17(H17), C2(H2), C5(H5), C30(H30), C29(H29), C6(H6), C44(H44),
 C12(H12), C9(H9), C4(H4), C11(H11), C53(H53), C10(H10), C3(H3), C47(H47),
 C36(H36), C34(H34), C35(H35), C51(H51), C52(H52), C45(H45), C46(H46)
;
_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 0.63482(5) 0.21798(11) 0.38096(4) 0.01851(17) Uani 1 1 d . . . . .
N2 N 0.69751(15) 0.3818(3) 0.71378(13) 0.0149(5) Uani 1 1 d . . . . .
N5 N 0.54658(15) 0.2415(4) 0.42549(13) 0.0170(5) Uani 1 1 d . . . . .
N3 N 0.55395(16) 0.9975(4) 0.85229(15) 0.0207(6) Uani 1 1 d . . . . .
N4 N 0.71416(15) 0.2526(3) 0.44689(13) 0.0163(5) Uani 1 1 d . . . . .
N1 N 1.01076(16) 0.0216(4) 0.83970(15) 0.0207(6) Uani 1 1 d . . . . .
C19 C 0.66326(18) 0.3418(4) 0.63878(16) 0.0151(6) Uani 1 1 d . . . . .
C23 C 0.52185(18) 0.2977(4) 0.55763(16) 0.0148(6) Uani 1 1 d . . . . .
C25 C 0.42238(18) 0.2829(4) 0.54543(17) 0.0164(6) Uani 1 1 d . . . . .
C20 C 0.71801(18) 0.3232(4) 0.58129(17) 0.0151(6) Uani 1 1 d . . . . .
C49 C 1.06004(18) -0.0877(4) 0.79211(17) 0.0183(6) Uani 1 1 d . . . . .
C14 C 0.58651(19) 0.8309(4) 0.74025(17) 0.0181(6) Uani 1 1 d . . . . .
H14 H 0.559816 0.926583 0.710120 0.022 Uiso 1 1 calc R . . . .
C39 C 0.86474(19) 0.0156(4) 0.76590(17) 0.0180(7) Uani 1 1 d . . . . .
H39 H 0.872282 -0.111216 0.756737 0.022 Uiso 1 1 calc R . . . .
C26 C 0.37591(19) 0.3499(4) 0.48056(17) 0.0176(6) Uani 1 1 d . . . . .
H26 H 0.408089 0.407014 0.443771 0.021 Uiso 1 1 calc R . . . .
C24 C 0.56726(18) 0.3251(4) 0.62619(17) 0.0150(6) Uani 1 1 d . . . . .
H24 H 0.533207 0.333700 0.668114 0.018 Uiso 1 1 calc R . . . .
C7 C 0.47155(19) 1.0786(4) 0.82408(17) 0.0170(6) Uani 1 1 d . . . . .
C28 C 0.23521(19) 0.2536(4) 0.52274(17) 0.0217(7) Uani 1 1 d . . . . .
H28 H 0.171662 0.243419 0.514909 0.026 Uiso 1 1 calc R . . . .
C27 C 0.2833(2) 0.3342(4) 0.46895(18) 0.0198(7) Uani 1 1 d . . . . .
H27 H 0.252582 0.378762 0.424023 0.024 Uiso 1 1 calc R . . . .
C13 C 0.58879(19) 0.8427(4) 0.81767(18) 0.0178(6) Uani 1 1 d . . . . .
C38 C 0.78779(19) 0.1047(4) 0.73518(17) 0.0163(6) Uani 1 1 d . . . . .
H38 H 0.743479 0.038234 0.705068 0.020 Uiso 1 1 calc R . . . .
C8 C 0.40038(19) 0.9697(4) 0.79453(16) 0.0172(6) Uani 1 1 d . . . . .
H8 H 0.407995 0.841024 0.790841 0.021 Uiso 1 1 calc R . . . .
C31 C 0.81714(18) 0.3499(4) 0.58799(17) 0.0165(6) Uani 1 1 d . . . . .
C32 C 0.87373(17) 0.2293(5) 0.55451(16) 0.0188(6) Uani 1 1 d . . . . .
H32 H 0.848913 0.125920 0.528055 0.023 Uiso 1 1 calc R . . . .
C21 C 0.67293(18) 0.2835(4) 0.50935(17) 0.0157(6) Uani 1 1 d . . . . .
C43 C 1.05874(19) 0.0899(4) 0.90642(17) 0.0186(7) Uani 1 1 d . . . . .
C22 C 0.57692(18) 0.2768(4) 0.49664(16) 0.0152(6) Uani 1 1 d . . . . .
C15 C 0.62298(17) 0.6802(4) 0.70673(16) 0.0162(6) Uani 1 1 d . . . . .
H15 H 0.621957 0.675585 0.653908 0.019 Uiso 1 1 calc R . . . .
C42 C 0.84012(19) 0.3840(4) 0.79325(17) 0.0189(7) Uani 1 1 d . . . . .
H42 H 0.831898 0.510255 0.803169 0.023 Uiso 1 1 calc R . . . .
C54 C 1.10712(19) -0.2387(4) 0.82214(18) 0.0230(7) Uani 1 1 d . . . . .
H54 H 1.105547 -0.267481 0.873480 0.028 Uiso 1 1 calc R . . . .
C16 C 0.66102(18) 0.5360(4) 0.74930(17) 0.0156(6) Uani 1 1 d . . . . .
C1 C 0.60038(19) 1.0732(4) 0.91784(17) 0.0172(6) Uani 1 1 d . . . . .
C48 C 1.0168(2) 0.1006(4) 0.97249(18) 0.0210(7) Uani 1 1 d . . . . .
H48 H 0.956085 0.063012 0.973378 0.025 Uiso 1 1 calc R . . . .
C33 C 0.96597(19) 0.2587(5) 0.55943(17) 0.0237(7) Uani 1 1 d . . . . .
H33 H 1.003717 0.175199 0.536539 0.028 Uiso 1 1 calc R . . . .
C50 C 1.06387(19) -0.0458(5) 0.71680(18) 0.0217(7) Uani 1 1 d . . . . .
H50 H 1.032677 0.057920 0.695741 0.026 Uiso 1 1 calc R . . . .
C37 C 0.77504(19) 0.2907(4) 0.74813(16) 0.0155(6) Uani 1 1 d . . . . .
C40 C 0.9314(2) 0.1111(4) 0.81029(17) 0.0175(7) Uani 1 1 d . . . . .
C18 C 0.62617(16) 0.6969(4) 0.86015(16) 0.0164(6) Uani 1 1 d . . . . .
H18 H 0.627311 0.701845 0.912975 0.020 Uiso 1 1 calc R . . . .
C41 C 0.9168(2) 0.2963(4) 0.82406(17) 0.0194(7) Uani 1 1 d . . . . .
H41 H 0.960201 0.362993 0.855028 0.023 Uiso 1 1 calc R . . . .
C17 C 0.66153(18) 0.5458(4) 0.82710(17) 0.0162(6) Uani 1 1 d . . . . .
H17 H 0.686275 0.448259 0.857238 0.019 Uiso 1 1 calc R . . . .
C2 C 0.6923(2) 1.1062(4) 0.92178(17) 0.0199(7) Uani 1 1 d . . . . .
H2 H 0.725611 1.071349 0.881555 0.024 Uiso 1 1 calc R . . . .
C5 C 0.59620(19) 1.2025(5) 1.03975(17) 0.0239(7) Uani 1 1 d . . . . .
H5 H 0.563108 1.234558 1.080457 0.029 Uiso 1 1 calc R . . . .
C30 C 0.37349(18) 0.2033(4) 0.59917(16) 0.0188(6) Uani 1 1 d . . . . .
H30 H 0.403939 0.158671 0.644198 0.023 Uiso 1 1 calc R . . . .
C29 C 0.28035(18) 0.1884(4) 0.58754(17) 0.0208(7) Uani 1 1 d . . . . .
H29 H 0.247766 0.133085 0.624500 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5532(2) 1.1198(4) 0.97848(19) 0.0233(7) Uani 1 1 d . . . . .
H6 H 0.490739 1.093844 0.977140 0.028 Uiso 1 1 calc R . . . .
C44 C 1.1472(2) 0.1462(5) 0.90661(18) 0.0238(7) Uani 1 1 d . . . . .
H44 H 1.176204 0.140668 0.861834 0.029 Uiso 1 1 calc R . . . .
C12 C 0.4597(2) 1.2682(4) 0.82714(18) 0.0216(7) Uani 1 1 d . . . . .
H12 H 0.508047 1.344085 0.846383 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3186(2) 1.0489(4) 0.77055(17) 0.0194(7) Uani 1 1 d . . . . .
H9 H 0.269929 0.973553 0.751559 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6879(2) 1.2406(5) 1.04352(18) 0.0253(7) Uani 1 1 d . . . . .
H4 H 0.717170 1.300213 1.085934 0.030 Uiso 1 1 calc R . . . .
C11 C 0.3777(2) 1.3460(5) 0.80216(19) 0.0237(7) Uani 1 1 d . . . . .
H11 H 0.370165 1.474886 0.804440 0.028 Uiso 1 1 calc R . . . .
C53 C 1.1563(2) -0.3474(5) 0.7776(2) 0.0274(8) Uani 1 1 d . . . . .
H53 H 1.188288 -0.450217 0.798622 0.033 Uiso 1 1 calc R . . . .
C10 C 0.30691(19) 1.2368(5) 0.77396(16) 0.0219(7) Uani 1 1 d . . . . .
H10 H 0.250744 1.290241 0.757062 0.026 Uiso 1 1 calc R . . . .
C3 C 0.7356(2) 1.1901(5) 0.98433(17) 0.0235(7) Uani 1 1 d . . . . .
H3 H 0.798379 1.212912 0.986554 0.028 Uiso 1 1 calc R . . . .
C47 C 1.0641(2) 0.1660(5) 1.03663(18) 0.0242(7) Uani 1 1 d . . . . .
H47 H 1.035302 0.173090 1.081453 0.029 Uiso 1 1 calc R . . . .
C36 C 0.8553(2) 0.5013(4) 0.62592(18) 0.0196(7) Uani 1 1 d . . . . .
H36 H 0.817795 0.585501 0.648680 0.024 Uiso 1 1 calc R . . . .
C34 C 1.0030(2) 0.4091(5) 0.59754(19) 0.0276(8) Uani 1 1 d . . . . .
H34 H 1.066088 0.429289 0.600919 0.033 Uiso 1 1 calc R . . . .
C35 C 0.9472(2) 0.5301(5) 0.63077(19) 0.0258(8) Uani 1 1 d . . . . .
H35 H 0.972297 0.633573 0.657029 0.031 Uiso 1 1 calc R . . . .
C51 C 1.1133(2) -0.1556(5) 0.67269(19) 0.0255(8) Uani 1 1 d . . . . .
H51 H 1.115551 -0.126663 0.621441 0.031 Uiso 1 1 calc R . . . .
C52 C 1.15927(19) -0.3070(5) 0.70259(19) 0.0282(8) Uani 1 1 d . . . . .
H52 H 1.192478 -0.382389 0.672023 0.034 Uiso 1 1 calc R . . . .
C45 C 1.19396(19) 0.2106(5) 0.97146(18) 0.0289(7) Uani 1 1 d . . . . .
H45 H 1.254849 0.247591 0.970959 0.035 Uiso 1 1 calc R . . . .
C46 C 1.15249(19) 0.2213(5) 1.03670(17) 0.0246(7) Uani 1 1 d . . . . .
H46 H 1.184311 0.266047 1.081111 0.030 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 N5 1.614(2) . ?
S1 N4 1.619(2) . ?
N2 C19 1.429(4) . ?
N2 C16 1.428(4) . ?
N2 C37 1.427(4) . ?
N5 C22 1.344(4) . ?
N3 C7 1.418(4) . ?
N3 C13 1.414(4) . ?
N3 C1 1.424(4) . ?
N4 C21 1.349(3) . ?
N1 C49 1.424(4) . ?
N1 C43 1.431(4) . ?
N1 C40 1.415(4) . ?
C19 C20 1.383(4) . ?
C19 C24 1.437(4) . ?
C23 C25 1.486(4) . ?
C23 C24 1.367(4) . ?
C23 C22 1.439(4) . ?
C25 C26 1.391(4) . ?
C25 C30 1.392(4) . ?
C20 C31 1.488(4) . ?
C20 C21 1.434(4) . ?
C49 C54 1.391(4) . ?
C49 C50 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(4) . ?
C14 C15 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.391(4) . ?
C39 C40 1.404(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C24 H24 0.9500 . ?
C7 C8 1.394(4) . ?
C7 C12 1.398(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(4) . ?
C28 C29 1.378(4) . ?
C27 H27 0.9500 . ?
C13 C18 1.397(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.395(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C31 C32 1.396(4) . ?
C31 C36 1.394(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C21 C22 1.433(4) . ?
C43 C48 1.396(4) . ?
C43 C44 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(4) . ?
C42 H42 0.9500 . ?
C42 C37 1.387(4) . ?
C42 C41 1.384(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.387(4) . ?
C16 C17 1.401(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.395(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.382(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(4) . ?
C40 C41 1.396(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(4) . ?
C41 H41 0.9500 . ?
C17 H17 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(4) . ?
C5 C4 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(4) . ?
C29 H29 0.9500 . ?
C6 H6 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.386(5) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.381(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.385(5) . ?
C52 H52 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.379(4) . ?
C46 H46 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
N5 S1 N4 101.32(12) . . ?
C16 N2 C19 117.8(2) . . ?
C37 N2 C19 121.3(2) . . ?
C37 N2 C16 120.1(2) . . ?
C22 N5 S1 105.90(18) . . ?
C7 N3 C1 118.4(2) . . ?
C13 N3 C7 121.3(3) . . ?
C13 N3 C1 120.3(2) . . ?
C21 N4 S1 106.08(19) . . ?
C49 N1 C43 117.0(2) . . ?
C40 N1 C49 119.8(3) . . ?
C40 N1 C43 119.4(2) . . ?
N2 C19 C24 115.6(2) . . ?
C20 C19 N2 122.8(3) . . ?
C20 C19 C24 121.6(3) . . ?
C24 C23 C25 123.4(3) . . ?
C24 C23 C22 115.6(2) . . ?
C22 C23 C25 120.9(3) . . ?
C26 C25 C23 120.9(3) . . ?
C26 C25 C30 118.5(3) . . ?
C30 C25 C23 120.6(3) . . ?
C19 C20 C31 125.4(3) . . ?
C19 C20 C21 115.7(2) . . ?
C21 C20 C31 118.8(2) . . ?
C54 C49 N1 118.8(3) . . ?
C54 C49 C50 119.2(3) . . ?
C50 C49 N1 122.0(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C19 C24 H24 118.0 . . ?
C23 C24 C19 124.1(3) . . ?
C23 C24 H24 118.0 . . ?
C8 C7 N3 120.3(3) . . ?
C8 C7 C12 119.1(3) . . ?
C12 C7 N3 120.6(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.5(3) . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C14 C13 N3 120.9(3) . . ?
C14 C13 C18 118.2(3) . . ?
C18 C13 N3 120.9(3) . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C37 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C32 C31 C20 121.4(3) . . ?
C36 C31 C20 120.2(3) . . ?
C36 C31 C32 118.4(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
N4 C21 C20 125.0(2) . . ?
N4 C21 C22 112.8(3) . . ?
C22 C21 C20 122.1(2) . . ?
C48 C43 N1 120.3(3) . . ?
C44 C43 N1 120.7(3) . . ?
C44 C43 C48 118.9(3) . . ?
N5 C22 C23 125.5(3) . . ?
N5 C22 C21 113.8(2) . . ?
C21 C22 C23 120.6(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C37 121.2(3) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C15 C16 N2 120.3(3) . . ?
C15 C16 C17 118.4(3) . . ?
C17 C16 N2 121.4(3) . . ?
C2 C1 N3 120.9(3) . . ?
C2 C1 C6 119.1(3) . . ?
C6 C1 N3 120.0(3) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 C43 119.7(3) . . ?
C47 C48 H48 120.1 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 H50 120.0 . . ?
C38 C37 N2 120.0(3) . . ?
C42 C37 N2 121.5(3) . . ?
C42 C37 C38 118.5(3) . . ?
C39 C40 N1 120.7(3) . . ?
C41 C40 N1 121.4(3) . . ?
C41 C40 C39 118.0(3) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C25 C30 H30 119.7 . . ?
C25 C30 C29 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C48 C47 H47 119.4 . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.6 . . ?
C53 C52 H52 120.3 . . ?
C51 C52 C53 119.3(3) . . ?
C51 C52 H52 120.3 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C47 C46 H46 120.4 . . ?
C45 C46 C47 119.1(3) . . ?
C45 C46 H46 120.4 . . ?

_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_220196942tpa_0m
_database_code_depnum_ccdc_archive 'CCDC 1966569'
loop_
_audit_author_name
_audit_author_address
'Shengyi Yang'
;Soochow University
China
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-01-12 downloaded from the CCDC.
;
_audit_creation_date             2019-06-17
_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         'C54 H39 N5 S'
_chemical_formula_sum            'C54 H39 N5 S'
_chemical_formula_weight         789.96
_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'
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                   9.8374(3)
_cell_length_b                   10.9592(4)
_cell_length_c                   20.0408(7)
_cell_angle_alpha                78.9910(10)
_cell_angle_beta                 82.5820(10)
_cell_angle_gamma                73.6490(10)
_cell_volume                     2028.54(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.413
_cell_measurement_theta_min      2.365
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.2265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1336 before and 0.0634 after correction. The Ratio of minimum to maximum transmission is 0.8658. 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    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25226
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6358
_reflns_number_total             9209
_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         0.289
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.063
_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     541
_refine_ls_number_reflns         9209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0568
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1733
_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:
 C42(H42), C41(H41), C37(H37), C32(H32), C24(H24), C30(H30), C18(H18),
 C16(H16), C36(H36), C6(H6), C15(H15), C39(H39), C13(H13), C35(H35), C33(H33),
 C26(H26), C34(H34), C29(H29), C27(H27), C43(H43), C48(H48), C50(H50), C12(H12),
  C28(H28), C45(H45), C4(H4), C8(H8), C5(H5), C54(H54), C10(H10), C11(H11),
 C47(H47), C46(H46), C2(H2), C9(H9), C3(H3), C51(H51), C53(H53), C52(H52)
;
_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 0.27987(6) 0.76021(5) 0.50344(3) 0.02122(15) Uani 1 1 d . . . . .
N3 N 0.21572(19) 0.64623(17) 0.54611(9) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.26953(19) 0.20752(17) 0.50420(8) 0.0180(4) Uani 1 1 d . . . . .
N1 N 0.7363(2) 0.54676(18) 0.15258(9) 0.0215(4) Uani 1 1 d . . . . .
N5 N -0.15928(19) 0.35607(18) 0.76658(9) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.37337(19) 0.69031(17) 0.44196(9) 0.0191(4) Uani 1 1 d . . . . .
C19 C 0.4156(2) 0.4744(2) 0.40948(10) 0.0162(4) Uani 1 1 d . . . . .
C21 C 0.2657(2) 0.5443(2) 0.51306(10) 0.0156(4) Uani 1 1 d . . . . .
C20 C 0.3565(2) 0.5702(2) 0.45255(10) 0.0165(4) Uani 1 1 d . . . . .
C31 C 0.2762(2) 0.1302(2) 0.56918(10) 0.0175(4) Uani 1 1 d . . . . .
C42 C 0.0165(2) 0.3480(2) 0.59135(10) 0.0183(4) Uani 1 1 d . . . . .
H42 H 0.007486 0.317825 0.551159 0.022 Uiso 1 1 calc R . . . .
C41 C -0.0768(2) 0.3321(2) 0.64806(10) 0.0197(5) Uani 1 1 d . . . . .
H41 H -0.149001 0.290729 0.646561 0.024 Uiso 1 1 calc R . . . .
C37 C 0.1328(2) 0.4533(2) 0.65185(10) 0.0174(4) Uani 1 1 d . . . . .
H37 H 0.204601 0.494896 0.653621 0.021 Uiso 1 1 calc R . . . .
C32 C 0.3549(2) 0.1475(2) 0.61817(11) 0.0205(5) Uani 1 1 d . . . . .
H32 H 0.405143 0.212117 0.607807 0.025 Uiso 1 1 calc R . . . .
C17 C 0.5041(2) 0.4961(2) 0.34525(10) 0.0172(4) Uani 1 1 d . . . . .
C24 C 0.3805(2) 0.3605(2) 0.43139(10) 0.0183(4) Uani 1 1 d . . . . .
H24 H 0.418550 0.294092 0.404610 0.022 Uiso 1 1 calc R . . . .
C25 C 0.2342(2) 0.1648(2) 0.44712(10) 0.0183(4) Uani 1 1 d . . . . .
C23 C 0.2909(2) 0.3330(2) 0.49149(10) 0.0169(4) Uani 1 1 d . . . . .
C22 C 0.2275(2) 0.4243(2) 0.53260(10) 0.0170(4) Uani 1 1 d . . . . .
C30 C 0.3117(2) 0.0487(2) 0.42787(11) 0.0204(5) Uani 1 1 d . . . . .
H30 H 0.388332 -0.004669 0.453071 0.025 Uiso 1 1 calc R . . . .
C18 C 0.5990(2) 0.3914(2) 0.31832(11) 0.0192(5) Uani 1 1 d . . . . .
H18 H 0.610515 0.307048 0.343704 0.023 Uiso 1 1 calc R . . . .
C40 C -0.0660(2) 0.3761(2) 0.70728(10) 0.0183(4) Uani 1 1 d . . . . .
C38 C 0.1245(2) 0.4082(2) 0.59244(10) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.6610(2) 0.5302(2) 0.21678(10) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.7290(2) 0.6736(2) 0.11565(10) 0.0203(5) Uani 1 1 d . . . . .
C16 C 0.4940(2) 0.6181(2) 0.30643(10) 0.0186(4) Uani 1 1 d . . . . .
H16 H 0.432719 0.691223 0.323468 0.022 Uiso 1 1 calc R . . . .
C36 C 0.2018(2) 0.0355(2) 0.58612(11) 0.0208(5) Uani 1 1 d . . . . .
H36 H 0.145091 0.024157 0.553997 0.025 Uiso 1 1 calc R . . . .
C6 C 0.6488(2) 0.7207(2) 0.05936(11) 0.0228(5) Uani 1 1 d . . . . .
H6 H 0.598064 0.668963 0.045527 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5702(2) 0.6359(2) 0.24409(10) 0.0197(5) Uani 1 1 d . . . . .
H15 H 0.561095 0.720609 0.219444 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7776(2) 0.4437(2) 0.11314(11) 0.0211(5) Uani 1 1 d . . . . .
C39 C 0.0383(2) 0.4385(2) 0.70832(10) 0.0184(4) Uani 1 1 d . . . . .
H39 H 0.044817 0.471331 0.748047 0.022 Uiso 1 1 calc R . . . .
C13 C 0.6756(2) 0.4078(2) 0.25612(11) 0.0210(5) Uani 1 1 d . . . . .
H13 H 0.739246 0.334997 0.239746 0.025 Uiso 1 1 calc R . . . .
C35 C 0.2104(2) -0.0420(2) 0.64972(11) 0.0243(5) Uani 1 1 d . . . . .
H35 H 0.161430 -0.107494 0.660306 0.029 Uiso 1 1 calc R . . . .
C33 C 0.3600(2) 0.0713(2) 0.68156(11) 0.0243(5) Uani 1 1 d . . . . .
H33 H 0.412581 0.084911 0.714725 0.029 Uiso 1 1 calc R . . . .
C44 C -0.1617(2) 0.2292(2) 0.79666(10) 0.0209(5) Uani 1 1 d . . . . .
C26 C 0.1240(2) 0.2435(2) 0.40924(11) 0.0218(5) Uani 1 1 d . . . . .
H26 H 0.071461 0.323658 0.422140 0.026 Uiso 1 1 calc R . . . .
C49 C -0.2212(2) 0.4620(2) 0.80188(11) 0.0226(5) Uani 1 1 d . . . . .
C34 C 0.2892(2) -0.0253(2) 0.69768(11) 0.0254(5) Uani 1 1 d . . . . .
H34 H 0.295017 -0.078783 0.741070 0.030 Uiso 1 1 calc R . . . .
C29 C 0.2768(2) 0.0103(2) 0.37133(11) 0.0235(5) Uani 1 1 d . . . . .
H29 H 0.329154 -0.069938 0.358413 0.028 Uiso 1 1 calc R . . . .
C27 C 0.0904(2) 0.2055(2) 0.35290(12) 0.0260(5) Uani 1 1 d . . . . .
H27 H 0.015211 0.259777 0.327059 0.031 Uiso 1 1 calc R . . . .
C43 C -0.0470(2) 0.1240(2) 0.78500(11) 0.0231(5) Uani 1 1 d . . . . .
H43 H 0.034338 0.137614 0.756675 0.028 Uiso 1 1 calc R . . . .
C48 C -0.0519(3) -0.0001(2) 0.81470(11) 0.0268(5) Uani 1 1 d . . . . .
H48 H 0.027161 -0.070678 0.806980 0.032 Uiso 1 1 calc R . . . .
C50 C -0.2769(2) 0.5830(2) 0.76459(12) 0.0260(5) Uani 1 1 d . . . . .
H50 H -0.278158 0.592899 0.716518 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6836(3) 0.3738(2) 0.10631(11) 0.0274(5) Uani 1 1 d . . . . .
H12 H 0.589931 0.393718 0.127770 0.033 Uiso 1 1 calc R . . . .
C28 C 0.1666(3) 0.0879(2) 0.33397(11) 0.0264(5) Uani 1 1 d . . . . .
H28 H 0.142951 0.061212 0.295575 0.032 Uiso 1 1 calc R . . . .
C45 C -0.2801(2) 0.2056(2) 0.83812(11) 0.0263(5) Uani 1 1 d . . . . .
H45 H -0.359010 0.275671 0.846658 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7158(3) 0.9195(2) 0.04327(11) 0.0267(5) Uani 1 1 d . . . . .
H4 H 0.711266 1.003435 0.018499 0.032 Uiso 1 1 calc R . . . .
C8 C 0.9127(2) 0.4164(2) 0.08022(11) 0.0263(5) Uani 1 1 d . . . . .
H8 H 0.976505 0.465024 0.084294 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6433(3) 0.8430(2) 0.02364(11) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.588922 0.874702 -0.014883 0.031 Uiso 1 1 calc R . . . .
C54 C -0.2214(2) 0.4485(3) 0.87245(12) 0.0299(6) Uani 1 1 d . . . . .
H54 H -0.183253 0.366397 0.898376 0.036 Uiso 1 1 calc R . . . .
C10 C 0.8634(3) 0.2463(2) 0.03548(12) 0.0329(6) Uani 1 1 d . . . . .
H10 H 0.892947 0.178026 0.009523 0.039 Uiso 1 1 calc R . . . .
C11 C 0.7275(3) 0.2746(3) 0.06794(12) 0.0340(6) Uani 1 1 d . . . . .
H11 H 0.663949 0.225747 0.063882 0.041 Uiso 1 1 calc R . . . .
C47 C -0.1701(3) -0.0228(3) 0.85543(12) 0.0308(6) Uani 1 1 d . . . . .
H47 H -0.173229 -0.108066 0.875120 0.037 Uiso 1 1 calc R . . . .
C46 C -0.2835(3) 0.0813(2) 0.86685(12) 0.0307(6) Uani 1 1 d . . . . .
H46 H -0.364989 0.067098 0.894863 0.037 Uiso 1 1 calc R . . . .
C2 C 0.8018(3) 0.7508(2) 0.13534(12) 0.0298(6) Uani 1 1 d . . . . .
H2 H 0.856555 0.719602 0.173744 0.036 Uiso 1 1 calc R . . . .
C9 C 0.9551(3) 0.3177(2) 0.04107(12) 0.0321(6) Uani 1 1 d . . . . .
H9 H 1.047618 0.299693 0.018197 0.039 Uiso 1 1 calc R . . . .
C3 C 0.7949(3) 0.8732(2) 0.09922(12) 0.0327(6) Uani 1 1 d . . . . .
H3 H 0.844918 0.925591 0.113008 0.039 Uiso 1 1 calc R . . . .
C51 C -0.3309(3) 0.6895(3) 0.79766(13) 0.0335(6) Uani 1 1 d . . . . .
H51 H -0.367736 0.772223 0.771999 0.040 Uiso 1 1 calc R . . . .
C53 C -0.2771(3) 0.5549(3) 0.90471(13) 0.0359(6) Uani 1 1 d . . . . .
H53 H -0.278314 0.544791 0.952910 0.043 Uiso 1 1 calc R . . . .
C52 C -0.3310(3) 0.6752(3) 0.86797(14) 0.0379(7) Uani 1 1 d . . . . .
H52 H -0.367979 0.747773 0.890596 0.045 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 N3 1.6082(18) . ?
S1 N4 1.6193(18) . ?
N3 C21 1.348(3) . ?
N2 C31 1.410(3) . ?
N2 C25 1.431(3) . ?
N2 C23 1.420(3) . ?
N1 C14 1.406(3) . ?
N1 C1 1.432(3) . ?
N1 C7 1.437(3) . ?
N5 C40 1.426(3) . ?
N5 C44 1.411(3) . ?
N5 C49 1.423(3) . ?
N4 C20 1.346(3) . ?
C19 C20 1.435(3) . ?
C19 C17 1.477(3) . ?
C19 C24 1.365(3) . ?
C21 C20 1.442(3) . ?
C21 C22 1.438(3) . ?
C31 C32 1.396(3) . ?
C31 C36 1.400(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.382(3) . ?
C42 C38 1.404(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.390(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(3) . ?
C37 C39 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(3) . ?
C17 C18 1.408(3) . ?
C17 C16 1.396(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.434(3) . ?
C25 C30 1.384(3) . ?
C25 C26 1.390(3) . ?
C23 C22 1.379(3) . ?
C22 C38 1.484(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C13 1.379(3) . ?
C40 C39 1.388(3) . ?
C14 C15 1.404(3) . ?
C14 C13 1.399(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(3) . ?
C15 H15 0.9500 . ?
C7 C12 1.390(3) . ?
C7 C8 1.384(3) . ?
C39 H39 0.9500 . ?
C13 H13 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.377(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C44 C43 1.400(3) . ?
C44 C45 1.397(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C49 C50 1.390(3) . ?
C49 C54 1.394(3) . ?
C34 H34 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C43 H43 0.9500 . ?
C43 C48 1.388(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.386(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(3) . ?
C28 H28 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C4 C3 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C5 H5 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C10 C9 1.378(4) . ?
C11 H11 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.384(4) . ?
C46 H46 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.388(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.378(4) . ?
C52 H52 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
N3 S1 N4 100.93(9) . . ?
C21 N3 S1 106.84(14) . . ?
C31 N2 C25 121.08(17) . . ?
C31 N2 C23 123.06(17) . . ?
C23 N2 C25 115.81(17) . . ?
C14 N1 C1 120.13(17) . . ?
C14 N1 C7 119.82(18) . . ?
C1 N1 C7 116.39(16) . . ?
C44 N5 C40 119.42(18) . . ?
C44 N5 C49 121.42(17) . . ?
C49 N5 C40 117.53(18) . . ?
C20 N4 S1 106.50(14) . . ?
C20 C19 C17 123.62(18) . . ?
C24 C19 C20 114.68(18) . . ?
C24 C19 C17 121.68(19) . . ?
N3 C21 C20 112.78(18) . . ?
N3 C21 C22 124.60(18) . . ?
C22 C21 C20 122.53(18) . . ?
N4 C20 C19 126.36(18) . . ?
N4 C20 C21 112.95(18) . . ?
C19 C20 C21 120.66(18) . . ?
C32 C31 N2 121.00(19) . . ?
C32 C31 C36 118.68(19) . . ?
C36 C31 N2 120.31(19) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C38 120.77(19) . . ?
C38 C42 H42 119.6 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C38 C37 H37 119.4 . . ?
C39 C37 H37 119.4 . . ?
C39 C37 C38 121.21(19) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C18 C17 C19 120.54(19) . . ?
C16 C17 C19 122.88(19) . . ?
C16 C17 C18 116.49(18) . . ?
C19 C24 H24 117.3 . . ?
C19 C24 C23 125.38(19) . . ?
C23 C24 H24 117.3 . . ?
C30 C25 N2 120.8(2) . . ?
C30 C25 C26 119.8(2) . . ?
C26 C25 N2 119.34(19) . . ?
N2 C23 C24 115.42(18) . . ?
C22 C23 N2 122.93(18) . . ?
C22 C23 C24 121.63(19) . . ?
C21 C22 C38 119.56(18) . . ?
C23 C22 C21 115.00(18) . . ?
C23 C22 C38 125.43(19) . . ?
C25 C30 H30 120.1 . . ?
C25 C30 C29 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C17 C18 H18 119.1 . . ?
C13 C18 C17 121.9(2) . . ?
C13 C18 H18 119.1 . . ?
C41 C40 N5 120.64(19) . . ?
C39 C40 N5 120.27(18) . . ?
C39 C40 C41 119.09(19) . . ?
C42 C38 C22 121.72(18) . . ?
C37 C38 C42 117.95(18) . . ?
C37 C38 C22 120.33(18) . . ?
C15 C14 N1 121.27(19) . . ?
C13 C14 N1 121.03(19) . . ?
C13 C14 C15 117.69(19) . . ?
C6 C1 N1 120.2(2) . . ?
C2 C1 N1 120.5(2) . . ?
C2 C1 C6 119.3(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 C17 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C12 C7 N1 121.29(19) . . ?
C8 C7 N1 118.8(2) . . ?
C8 C7 C12 119.9(2) . . ?
C37 C39 C40 120.39(19) . . ?
C37 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C18 C13 C14 121.0(2) . . ?
C18 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.9(2) . . ?
C34 C35 H35 119.6 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C43 C44 N5 121.07(19) . . ?
C45 C44 N5 120.6(2) . . ?
C45 C44 C43 118.3(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C50 C49 N5 119.02(19) . . ?
C50 C49 C54 119.4(2) . . ?
C54 C49 N5 121.5(2) . . ?
C35 C34 C33 118.9(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C44 C43 H43 119.9 . . ?
C48 C43 C44 120.2(2) . . ?
C48 C43 H43 119.9 . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 121.1(2) . . ?
C47 C48 H48 119.5 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.1(2) . . ?
C51 C50 H50 120.0 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(2) . . ?
C46 C45 H45 119.7 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(2) . . ?
C53 C54 H54 120.0 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C48 C47 H47 120.7 . . ?
C46 C47 C48 118.7(2) . . ?
C46 C47 H47 120.7 . . ?
C45 C46 C47 121.0(2) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C54 C53 H53 119.5 . . ?
C52 C53 C54 121.0(2) . . ?
C52 C53 H53 119.5 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.5(2) . . ?
C53 C52 H52 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
