# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1519402'
_audit_update_record             
;
2016-11-26 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C50 H41 N3 O2 S1'
_chemical_formula_weight         748
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   16.1376(18)
_cell_length_b                   16.7578(19)
_cell_length_c                   15.9279(19)
_cell_angle_alpha                90
_cell_angle_beta                 117.757(3)
_cell_angle_gamma                90
_cell_volume                     3811.7(8)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            4

_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.3029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1576

_exptl_absorpt_coefficient_mu    0.132
_exptl_crystal_description       'triangular plate'
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  1.00

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            65200
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             8768
_reflns_number_gt                4112
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_gt          0.0523
_refine_ls_R_factor_all          0.1669
_refine_ls_wR_factor_ref         0.0598
_refine_ls_goodness_of_fit_ref   1.50
_refine_ls_goodness_of_fit_gt    1.99
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         8768
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_number_constraints    164
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0220
_refine_ls_shift/su_mean         0.0024
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.05979(5) 0.85656(4) 0.01568(5) Uani 0.0235(3) 4 1 d . . .
O1 O 0.25363(13) 1.06939(10) 0.22510(12) Uani 0.0260(9) 4 1 d . . .
O2 O 0.11347(13) 1.11377(10) -0.09472(12) Uani 0.0270(9) 4 1 d . . .
N1 N 0.23174(15) 0.75550(13) 0.47088(15) Uani 0.0258(11) 4 1 d . . .
N2 N -0.14792(16) 0.89044(13) -0.45832(15) Uani 0.0255(11) 4 1 d . . .
N3 N 0.18936(15) 1.10822(12) 0.06855(14) Uani 0.0222(10) 4 1 d . . .
C1 C 0.12755(18) 0.91035(15) 0.11846(17) Uani 0.0219(12) 4 1 d . . .
C2 C 0.15001(18) 0.98230(15) 0.09332(18) Uani 0.0201(12) 4 1 d . . .
C3 C 0.11019(18) 0.99491(15) -0.00627(18) Uani 0.0201(12) 4 1 d . . .
C4 C 0.05882(18) 0.93214(15) -0.06018(18) Uani 0.0206(12) 4 1 d . . .
C5 C 0.15158(19) 0.87291(15) 0.21013(18) Uani 0.0209(12) 4 1 d . . .
C6 C 0.10372(19) 0.80575(15) 0.21558(19) Uani 0.0237(13) 4 1 d . . .
C7 C 0.12911(19) 0.76764(16) 0.30131(18) Uani 0.0250(13) 4 1 d . . .
C8 C 0.20306(19) 0.79708(15) 0.38373(18) Uani 0.0223(13) 4 1 d . . .
C9 C 0.24970(19) 0.86502(15) 0.38007(18) Uani 0.0253(13) 4 1 d . . .
C10 C 0.22420(19) 0.90287(15) 0.29443(18) Uani 0.0248(13) 4 1 d . . .
C11 C 0.26430(19) 0.67640(16) 0.48633(19) Uani 0.0248(13) 4 1 d . . .
C12 C 0.25890(19) 0.61888(16) 0.4212(2) Uani 0.0281(14) 4 1 d . . .
C13 C 0.30101(19) 0.54623(17) 0.4563(2) Uani 0.0313(15) 4 1 d . . .
C14 C 0.34672(19) 0.53040(17) 0.5533(2) Uani 0.0326(15) 4 1 d . . .
C15 C 0.35138(19) 0.58696(16) 0.6177(2) Uani 0.0295(14) 4 1 d . . .
C16 C 0.31036(19) 0.66122(16) 0.58452(19) Uani 0.0251(13) 4 1 d . . .
C17 C 0.30616(19) 0.73397(16) 0.63124(19) Uani 0.0254(13) 4 1 d . . .
C18 C 0.33951(19) 0.75546(18) 0.72569(20) Uani 0.0311(14) 4 1 d . . .
C19 C 0.3251(2) 0.83168(19) 0.7474(2) Uani 0.0346(15) 4 1 d . . .
C20 C 0.27606(19) 0.88675(18) 0.6755(2) Uani 0.0349(15) 4 1 d . . .
C21 C 0.24190(19) 0.86713(16) 0.58073(19) Uani 0.0300(14) 4 1 d . . .
C22 C 0.25839(19) 0.79051(16) 0.55952(19) Uani 0.0248(13) 4 1 d . . .
C23 C 0.00902(18) 0.91882(15) -0.16235(18) Uani 0.0207(12) 4 1 d . . .
C24 C -0.05773(18) 0.85829(15) -0.20124(18) Uani 0.0231(12) 4 1 d . . .
C25 C -0.10696(19) 0.84688(15) -0.29823(18) Uani 0.0245(13) 4 1 d . . .
C26 C -0.09054(19) 0.89671(16) -0.35800(18) Uani 0.0241(13) 4 1 d . . .
C27 C -0.02275(19) 0.95557(16) -0.32155(18) Uani 0.0286(14) 4 1 d . . .
C28 C 0.02640(19) 0.96635(16) -0.22466(19) Uani 0.0275(13) 4 1 d . . .
C29 C -0.2446(2) 0.90438(15) -0.50427(19) Uani 0.0268(14) 4 1 d . . .
C30 C -0.3035(2) 0.92017(15) -0.4648(2) Uani 0.0313(14) 4 1 d . . .
C31 C -0.3973(2) 0.93318(16) -0.5267(2) Uani 0.0352(15) 4 1 d . . .
C32 C -0.4300(2) 0.93106(17) -0.6245(2) Uani 0.0413(16) 4 1 d . . .
C33 C -0.3714(2) 0.91661(16) -0.6638(2) Uani 0.0376(15) 4 1 d . . .
C34 C -0.2767(2) 0.90286(15) -0.60287(19) Uani 0.0287(14) 4 1 d . . .
C35 C -0.1961(2) 0.88742(15) -0.61757(18) Uani 0.0286(14) 4 1 d . . .
C36 C -0.1832(2) 0.87513(15) -0.6973(2) Uani 0.0345(15) 4 1 d . . .
C37 C -0.0954(2) 0.85702(16) -0.6861(2) Uani 0.0370(16) 4 1 d . . .
C38 C -0.0189(2) 0.85087(16) -0.5951(2) Uani 0.0361(16) 4 1 d . . .
C39 C -0.0285(2) 0.86303(15) -0.51403(20) Uani 0.0297(14) 4 1 d . . .
C40 C -0.1178(2) 0.88029(15) -0.52664(19) Uani 0.0259(14) 4 1 d . . .
C41 C 0.20448(19) 1.05416(16) 0.14169(20) Uani 0.0229(13) 4 1 d . . .
C42 C 0.13469(19) 1.07678(16) -0.02229(19) Uani 0.0222(13) 4 1 d . . .
C43 C 0.22796(19) 1.18868(15) 0.08724(18) Uani 0.0281(14) 4 1 d . . .
C44 C 0.32830(19) 1.19274(15) 0.10240(19) Uani 0.0280(13) 4 1 d . . .
C45 C 0.3387(2) 1.18314(15) 0.01318(19) Uani 0.0291(14) 4 1 d . . .
C46 C 0.4400(2) 1.17226(16) 0.0346(2) Uani 0.0342(14) 4 1 d . . .
C47 C 0.45373(19) 1.15721(17) -0.0530(2) Uani 0.0379(16) 4 1 d . . .
C48 C 0.4383(2) 1.22952(17) -0.1166(2) Uani 0.0374(15) 4 1 d . . .
C49 C 0.50905(19) 1.29505(16) -0.0693(2) Uani 0.0324(14) 4 1 d . . .
C50 C 0.50014(19) 1.36290(17) -0.13638(19) Uani 0.0374(15) 4 1 d . . .
H6 H 0.052211 0.785445 0.158978 Uiso 0.0284 4 1 d . . .
H7 H 0.095729 0.721033 0.303779 Uiso 0.03 4 1 d . . .
H9 H 0.299964 0.886002 0.437161 Uiso 0.0303 4 1 d . . .
H10 H 0.256672 0.950332 0.292684 Uiso 0.0298 4 1 d . . .
H12 H 0.227011 0.629299 0.354281 Uiso 0.0337 4 1 d . . .
H13 H 0.298768 0.505607 0.412781 Uiso 0.0376 4 1 d . . .
H14 H 0.375348 0.479216 0.575478 Uiso 0.0392 4 1 d . . .
H15 H 0.382377 0.57554 0.684423 Uiso 0.0354 4 1 d . . .
H18 H 0.372326 0.717374 0.775245 Uiso 0.0373 4 1 d . . .
H19 H 0.348852 0.84723 0.812582 Uiso 0.0415 4 1 d . . .
H20 H 0.26577 0.939537 0.692189 Uiso 0.0419 4 1 d . . .
H21 H 0.208044 0.905227 0.531521 Uiso 0.036 4 1 d . . .
H24 H -0.069637 0.823957 -0.159813 Uiso 0.0277 4 1 d . . .
H25 H -0.152181 0.804681 -0.323836 Uiso 0.0294 4 1 d . . .
H27 H -0.01001 0.988664 -0.363389 Uiso 0.0343 4 1 d . . .
H28 H 0.073399 1.007211 -0.199523 Uiso 0.0329 4 1 d . . .
H30 H -0.280178 0.922012 -0.397351 Uiso 0.0376 4 1 d . . .
H31 H -0.440144 0.943781 -0.501871 Uiso 0.0423 4 1 d . . .
H32 H -0.495437 0.939939 -0.665706 Uiso 0.0496 4 1 d . . .
H33 H -0.395082 0.916007 -0.731414 Uiso 0.0451 4 1 d . . .
H36 H -0.235337 0.87927 -0.759742 Uiso 0.0414 4 1 d . . .
H37 H -0.086485 0.848542 -0.740982 Uiso 0.0444 4 1 d . . .
H38 H 0.041603 0.837891 -0.588906 Uiso 0.0433 4 1 d . . .
H39 H 0.024207 0.859695 -0.451915 Uiso 0.0356 4 1 d . . .
H431 H 0.225257 1.209957 0.14187 Uiso 0.0337 4 1 d . . .
H432 H 0.188971 1.223067 0.035643 Uiso 0.0337 4 1 d . . .
H441 H 0.365527 1.153193 0.148026 Uiso 0.0336 4 1 d . . .
H442 H 0.356227 1.242223 0.132762 Uiso 0.0336 4 1 d . . .
H451 H 0.312943 1.229019 -0.026725 Uiso 0.0349 4 1 d . . .
H452 H 0.302535 1.138116 -0.022293 Uiso 0.0349 4 1 d . . .
H461 H 0.467346 1.129229 0.078832 Uiso 0.0411 4 1 d . . .
H462 H 0.475705 1.218183 0.068002 Uiso 0.0411 4 1 d . . .
H471 H 0.413497 1.114514 -0.089664 Uiso 0.0455 4 1 d . . .
H472 H 0.515248 1.135981 -0.033537 Uiso 0.0455 4 1 d . . .
H481 H 0.439941 1.213136 -0.173576 Uiso 0.0448 4 1 d . . .
H482 H 0.376375 1.250141 -0.137026 Uiso 0.0448 4 1 d . . .
H491 H 0.571104 1.273163 -0.042672 Uiso 0.0389 4 1 d . . .
H492 H 0.502427 1.315705 -0.016476 Uiso 0.0389 4 1 d . . .
H501 H 0.544176 1.404168 -0.101844 Uiso 0.0449 4 1 d . . .
H502 H 0.512876 1.34322 -0.185806 Uiso 0.0449 4 1 d . . .
H503 H 0.437751 1.384149 -0.163843 Uiso 0.0449 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . . 1.738(2) ?
S1 C4 . . 1.746(3) ?
O1 C41 . . 1.216(3) ?
O2 C42 . . 1.210(3) ?
N1 C8 . . 1.424(4) ?
N1 C11 . . 1.405(3) ?
N1 C22 . . 1.399(4) ?
N2 C26 . . 1.429(3) ?
N2 C29 . . 1.400(4) ?
N2 C40 . . 1.393(5) ?
N3 C41 . . 1.404(4) ?
N3 C42 . . 1.400(3) ?
N3 C43 . . 1.457(3) ?
C1 C2 . . 1.371(4) ?
C1 C5 . . 1.466(4) ?
C2 C3 . . 1.423(4) ?
C2 C41 . . 1.478(3) ?
C3 C4 . . 1.367(3) ?
C3 C42 . . 1.482(4) ?
C4 C23 . . 1.458(4) ?
C5 C6 . . 1.390(4) ?
C5 C10 . . 1.401(3) ?
C6 C7 . . 1.385(4) ?
C6 H6 . . 0.96 ?
C7 C8 . . 1.390(3) ?
C7 H7 . . 0.96 ?
C8 C9 . . 1.381(4) ?
C9 C10 . . 1.382(4) ?
C9 H9 . . 0.96 ?
C10 H10 . . 0.96 ?
C11 C12 . . 1.388(4) ?
C11 C16 . . 1.407(4) ?
C12 C13 . . 1.379(4) ?
C12 H12 . . 0.96 ?
C13 C14 . . 1.394(4) ?
C13 H13 . . 0.96 ?
C14 C15 . . 1.372(5) ?
C14 H14 . . 0.96 ?
C15 C16 . . 1.393(4) ?
C15 H15 . . 0.96 ?
C16 C17 . . 1.446(4) ?
C17 C18 . . 1.389(4) ?
C17 C22 . . 1.406(4) ?
C18 C19 . . 1.371(4) ?
C18 H18 . . 0.96 ?
C19 C20 . . 1.394(4) ?
C19 H19 . . 0.96 ?
C20 C21 . . 1.385(4) ?
C20 H20 . . 0.96 ?
C21 C22 . . 1.385(4) ?
C21 H21 . . 0.96 ?
C23 C24 . . 1.397(4) ?
C23 C28 . . 1.399(5) ?
C24 C25 . . 1.382(3) ?
C24 H24 . . 0.96 ?
C25 C26 . . 1.382(4) ?
C25 H25 . . 0.96 ?
C26 C27 . . 1.384(4) ?
C27 C28 . . 1.380(4) ?
C27 H27 . . 0.96 ?
C28 H28 . . 0.96 ?
C29 C30 . . 1.387(6) ?
C29 C34 . . 1.406(4) ?
C30 C31 . . 1.386(4) ?
C30 H30 . . 0.96 ?
C31 C32 . . 1.393(5) ?
C31 H31 . . 0.96 ?
C32 C33 . . 1.378(6) ?
C32 H32 . . 0.96 ?
C33 C34 . . 1.396(4) ?
C33 H33 . . 0.96 ?
C34 C35 . . 1.449(5) ?
C35 C36 . . 1.394(5) ?
C35 C40 . . 1.415(3) ?
C36 C37 . . 1.377(6) ?
C36 H36 . . 0.96 ?
C37 C38 . . 1.403(4) ?
C37 H37 . . 0.96 ?
C38 C39 . . 1.386(5) ?
C38 H38 . . 0.96 ?
C39 C40 . . 1.390(5) ?
C39 H39 . . 0.96 ?
C43 C44 . . 1.523(5) ?
C43 H431 . . 0.96 ?
C43 H432 . . 0.96 ?
C44 C45 . . 1.515(5) ?
C44 H441 . . 0.96 ?
C44 H442 . . 0.96 ?
C45 C46 . . 1.518(5) ?
C45 H451 . . 0.96 ?
C45 H452 . . 0.96 ?
C46 C47 . . 1.531(5) ?
C46 H461 . . 0.96 ?
C46 H462 . . 0.96 ?
C47 C48 . . 1.524(4) ?
C47 H471 . . 0.96 ?
C47 H472 . . 0.96 ?
C48 C49 . . 1.509(4) ?
C48 H481 . . 0.96 ?
C48 H482 . . 0.96 ?
C49 C50 . . 1.521(4) ?
C49 H491 . . 0.96 ?
C49 H492 . . 0.96 ?
C50 H501 . . 0.96 ?
C50 H502 . . 0.96 ?
C50 H503 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 S1 C4 . . . 94.28(12) ?
C8 N1 C11 . . . 123.9(3) ?
C8 N1 C22 . . . 125.9(2) ?
C11 N1 C22 . . . 107.8(2) ?
C26 N2 C29 . . . 123.8(3) ?
C26 N2 C40 . . . 127.0(2) ?
C29 N2 C40 . . . 108.7(2) ?
C41 N3 C42 . . . 113.4(2) ?
C41 N3 C43 . . . 122.35(19) ?
C42 N3 C43 . . . 124.3(2) ?
S1 C1 C2 . . . 108.47(19) ?
S1 C1 C5 . . . 118.34(19) ?
C2 C1 C5 . . . 133.2(2) ?
C1 C2 C3 . . . 114.4(2) ?
C1 C2 C41 . . . 137.6(2) ?
C3 C2 C41 . . . 108.1(2) ?
C2 C3 C4 . . . 114.4(2) ?
C2 C3 C42 . . . 108.1(2) ?
C4 C3 C42 . . . 137.4(2) ?
S1 C4 C3 . . . 108.44(19) ?
S1 C4 C23 . . . 118.95(19) ?
C3 C4 C23 . . . 132.6(3) ?
C1 C5 C6 . . . 120.8(2) ?
C1 C5 C10 . . . 121.1(3) ?
C6 C5 C10 . . . 118.1(2) ?
C5 C6 C7 . . . 121.1(2) ?
C5 C6 H6 . . . 119.44 ?
C7 C6 H6 . . . 119.44 ?
C6 C7 C8 . . . 119.8(3) ?
C6 C7 H7 . . . 120.1 ?
C8 C7 H7 . . . 120.1 ?
N1 C8 C7 . . . 119.6(2) ?
N1 C8 C9 . . . 120.6(2) ?
C7 C8 C9 . . . 119.9(3) ?
C8 C9 C10 . . . 120.2(2) ?
C8 C9 H9 . . . 119.91 ?
C10 C9 H9 . . . 119.91 ?
C5 C10 C9 . . . 120.9(3) ?
C5 C10 H10 . . . 119.56 ?
C9 C10 H10 . . . 119.56 ?
N1 C11 C12 . . . 129.5(2) ?
N1 C11 C16 . . . 109.0(2) ?
C12 C11 C16 . . . 121.4(2) ?
C11 C12 C13 . . . 117.6(3) ?
C11 C12 H12 . . . 121.21 ?
C13 C12 H12 . . . 121.21 ?
C12 C13 C14 . . . 121.6(3) ?
C12 C13 H13 . . . 119.22 ?
C14 C13 H13 . . . 119.22 ?
C13 C14 C15 . . . 120.9(3) ?
C13 C14 H14 . . . 119.55 ?
C15 C14 H14 . . . 119.55 ?
C14 C15 C16 . . . 118.9(3) ?
C14 C15 H15 . . . 120.56 ?
C16 C15 H15 . . . 120.56 ?
C11 C16 C15 . . . 119.6(3) ?
C11 C16 C17 . . . 107.0(2) ?
C15 C16 C17 . . . 133.3(3) ?
C16 C17 C18 . . . 133.5(2) ?
C16 C17 C22 . . . 106.8(2) ?
C18 C17 C22 . . . 119.6(3) ?
C17 C18 C19 . . . 119.3(3) ?
C17 C18 H18 . . . 120.35 ?
C19 C18 H18 . . . 120.35 ?
C18 C19 C20 . . . 120.5(3) ?
C18 C19 H19 . . . 119.76 ?
C20 C19 H19 . . . 119.76 ?
C19 C20 C21 . . . 121.6(3) ?
C19 C20 H20 . . . 119.21 ?
C21 C20 H20 . . . 119.21 ?
C20 C21 C22 . . . 117.5(2) ?
C20 C21 H21 . . . 121.24 ?
C22 C21 H21 . . . 121.24 ?
N1 C22 C17 . . . 109.4(2) ?
N1 C22 C21 . . . 129.2(2) ?
C17 C22 C21 . . . 121.4(3) ?
C4 C23 C24 . . . 121.1(3) ?
C4 C23 C28 . . . 121.1(2) ?
C24 C23 C28 . . . 117.8(2) ?
C23 C24 C25 . . . 121.3(3) ?
C23 C24 H24 . . . 119.36 ?
C25 C24 H24 . . . 119.36 ?
C24 C25 C26 . . . 119.4(2) ?
C24 C25 H25 . . . 120.28 ?
C26 C25 H25 . . . 120.28 ?
N2 C26 C25 . . . 119.6(2) ?
N2 C26 C27 . . . 119.7(3) ?
C25 C26 C27 . . . 120.6(2) ?
C26 C27 C28 . . . 119.5(3) ?
C26 C27 H27 . . . 120.23 ?
C28 C27 H27 . . . 120.23 ?
C23 C28 C27 . . . 121.2(2) ?
C23 C28 H28 . . . 119.39 ?
C27 C28 H28 . . . 119.39 ?
N2 C29 C30 . . . 128.8(2) ?
N2 C29 C34 . . . 108.8(3) ?
C30 C29 C34 . . . 122.3(3) ?
C29 C30 C31 . . . 117.4(3) ?
C29 C30 H30 . . . 121.31 ?
C31 C30 H30 . . . 121.31 ?
C30 C31 C32 . . . 120.7(4) ?
C30 C31 H31 . . . 119.63 ?
C32 C31 H31 . . . 119.63 ?
C31 C32 C33 . . . 122.0(3) ?
C31 C32 H32 . . . 119.01 ?
C33 C32 H32 . . . 119.01 ?
C32 C33 C34 . . . 118.3(3) ?
C32 C33 H33 . . . 120.87 ?
C34 C33 H33 . . . 120.87 ?
C29 C34 C33 . . . 119.3(3) ?
C29 C34 C35 . . . 107.0(2) ?
C33 C34 C35 . . . 133.8(3) ?
C34 C35 C36 . . . 134.4(2) ?
C34 C35 C40 . . . 106.9(3) ?
C36 C35 C40 . . . 118.7(3) ?
C35 C36 C37 . . . 119.7(2) ?
C35 C36 H36 . . . 120.16 ?
C37 C36 H36 . . . 120.16 ?
C36 C37 C38 . . . 120.5(3) ?
C36 C37 H37 . . . 119.77 ?
C38 C37 H37 . . . 119.77 ?
C37 C38 C39 . . . 121.7(3) ?
C37 C38 H38 . . . 119.13 ?
C39 C38 H38 . . . 119.13 ?
C38 C39 C40 . . . 117.0(2) ?
C38 C39 H39 . . . 121.5 ?
C40 C39 H39 . . . 121.5 ?
N2 C40 C35 . . . 108.6(3) ?
N2 C40 C39 . . . 128.9(2) ?
C35 C40 C39 . . . 122.4(3) ?
O1 C41 N3 . . . 123.0(2) ?
O1 C41 C2 . . . 131.9(3) ?
N3 C41 C2 . . . 105.2(2) ?
O2 C42 N3 . . . 123.7(2) ?
O2 C42 C3 . . . 131.2(2) ?
N3 C42 C3 . . . 105.1(2) ?
N3 C43 C44 . . . 113.3(2) ?
N3 C43 H431 . . . 109.47 ?
N3 C43 H432 . . . 109.47 ?
C44 C43 H431 . . . 109.47 ?
C44 C43 H432 . . . 109.47 ?
H431 C43 H432 . . . 105.35 ?
C43 C44 C45 . . . 114.8(2) ?
C43 C44 H441 . . . 109.47 ?
C43 C44 H442 . . . 109.47 ?
C45 C44 H441 . . . 109.47 ?
C45 C44 H442 . . . 109.47 ?
H441 C44 H442 . . . 103.5 ?
C44 C45 C46 . . . 112.3(2) ?
C44 C45 H451 . . . 109.47 ?
C44 C45 H452 . . . 109.47 ?
C46 C45 H451 . . . 109.47 ?
C46 C45 H452 . . . 109.47 ?
H451 C45 H452 . . . 106.44 ?
C45 C46 C47 . . . 114.4(2) ?
C45 C46 H461 . . . 109.47 ?
C45 C46 H462 . . . 109.47 ?
C47 C46 H461 . . . 109.47 ?
C47 C46 H462 . . . 109.47 ?
H461 C46 H462 . . . 104.08 ?
C46 C47 C48 . . . 115.3(3) ?
C46 C47 H471 . . . 109.47 ?
C46 C47 H472 . . . 109.47 ?
C48 C47 H471 . . . 109.47 ?
C48 C47 H472 . . . 109.47 ?
H471 C47 H472 . . . 102.99 ?
C47 C48 C49 . . . 113.3(2) ?
C47 C48 H481 . . . 109.47 ?
C47 C48 H482 . . . 109.47 ?
C49 C48 H481 . . . 109.47 ?
C49 C48 H482 . . . 109.47 ?
H481 C48 H482 . . . 105.38 ?
C48 C49 C50 . . . 113.0(2) ?
C48 C49 H491 . . . 109.47 ?
C48 C49 H492 . . . 109.47 ?
C50 C49 H491 . . . 109.47 ?
C50 C49 H492 . . . 109.47 ?
H491 C49 H492 . . . 105.68 ?
C49 C50 H501 . . . 109.47 ?
C49 C50 H502 . . . 109.47 ?
C49 C50 H503 . . . 109.47 ?
H501 C50 H502 . . . 109.47 ?
H501 C50 H503 . . . 109.47 ?
H502 C50 H503 . . . 109.47 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10 O1 . . . 0.96 2.26 3.118(3) 148.80 ?
C28 H28 O2 . . . 0.96 2.32 3.107(3) 138.59 ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


