# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_27aprd_0m
_database_code_depnum_ccdc_archive 'CCDC 2516522'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 N O S'
_chemical_formula_sum            'C29 H19 N O S'
_chemical_formula_weight         429.51
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.597(5)
_cell_length_b                   7.801(2)
_cell_length_c                   17.993(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.173(10)
_cell_angle_gamma                90
_cell_volume                     2176.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8746
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1571 before and 0.0879 after correction.
The Ratio of minimum to maximum transmission is 0.6677.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32640
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         2.849
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4132
_reflns_number_total             5390
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.044
_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)+(0.0438P)²+1.0846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1253
_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:
 C28(H28), C16(H16), C17(H17), C9(H9), C22(H22), C11(H11), C14(H14), C13(H13),
 C19(H19), C27(H27), C2(H2), C25(H25), C21(H21), C26(H26), C6(H6), C20(H20),
 C4(H4), C3(H3), C5(H5)
;
_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 0.50465(3) 0.28271(6) 0.34400(3) 0.02467(12) Uani 1 1 d . . . . .
O1 O 0.59039(8) -0.02406(16) 0.29309(8) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.73344(9) 1.08702(18) 0.58214(8) 0.0204(3) Uani 1 1 d . . . . .
C29 C 0.69358(10) 1.1790(2) 0.63550(9) 0.0199(3) Uani 1 1 d . . . . .
C12 C 0.63615(11) 0.6402(2) 0.46958(9) 0.0210(3) Uani 1 1 d . . . . .
C28 C 0.61597(10) 1.1456(2) 0.66519(10) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.581826 1.052152 0.649169 0.027 Uiso 1 1 calc R U . . .
C24 C 0.74679(10) 1.3182(2) 0.66045(9) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.70025(10) 0.9354(2) 0.54532(9) 0.0203(3) Uani 1 1 d . . . . .
C16 C 0.61988(10) 0.9385(2) 0.50325(9) 0.0208(3) Uani 1 1 d . . . . .
H16 H 0.587451 1.038743 0.500059 0.025 Uiso 1 1 calc R U . . .
C18 C 0.81172(10) 1.1672(2) 0.57226(9) 0.0206(3) Uani 1 1 d . . . . .
C17 C 0.58825(11) 0.7923(2) 0.46616(10) 0.0217(3) Uani 1 1 d . . . . .
H17 H 0.534322 0.795186 0.438543 0.026 Uiso 1 1 calc R U . . .
C10 C 0.60411(11) 0.4884(2) 0.42579(9) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.82241(10) 1.3096(2) 0.62031(10) 0.0214(3) Uani 1 1 d . . . . .
C9 C 0.65804(11) 0.3544(2) 0.40301(10) 0.0225(4) Uani 1 1 d . . . . .
H9 H 0.717086 0.348636 0.417198 0.027 Uiso 1 1 calc R U . . .
C22 C 0.89620(11) 1.4130(2) 0.61978(10) 0.0257(4) Uani 1 1 d . . . . .
H22 H 0.905169 1.505657 0.652182 0.031 Uiso 1 1 calc R U . . .
C11 C 0.51932(11) 0.4621(2) 0.39787(10) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.474621 0.534920 0.407478 0.029 Uiso 1 1 calc R U . . .
C8 C 0.61347(11) 0.2350(2) 0.35796(10) 0.0223(3) Uani 1 1 d . . . . .
C14 C 0.74826(11) 0.7844(2) 0.55052(10) 0.0250(4) Uani 1 1 d . . . . .
H14 H 0.801426 0.781110 0.579351 0.030 Uiso 1 1 calc R U . . .
C7 C 0.64325(12) 0.0767(2) 0.32410(10) 0.0246(4) Uani 1 1 d . . . . .
C13 C 0.71658(11) 0.6395(2) 0.51262(10) 0.0250(4) Uani 1 1 d . . . . .
H13 H 0.749306 0.539585 0.515785 0.030 Uiso 1 1 calc R U . . .
C1 C 0.73776(12) 0.0383(2) 0.32946(10) 0.0244(4) Uani 1 1 d . . . . .
C19 C 0.87102(11) 1.1276(2) 0.52186(10) 0.0254(4) Uani 1 1 d . . . . .
H19 H 0.862946 1.034097 0.489824 0.030 Uiso 1 1 calc R U . . .
C27 C 0.59181(11) 1.2567(2) 0.71934(10) 0.0269(4) Uani 1 1 d . . . . .
H27 H 0.540468 1.237355 0.739920 0.032 Uiso 1 1 calc R U . . .
C2 C 0.76406(12) -0.1319(2) 0.34197(10) 0.0277(4) Uani 1 1 d . . . . .
H2 H 0.723394 -0.216047 0.348788 0.033 Uiso 1 1 calc R U . . .
C25 C 0.72046(11) 1.4298(2) 0.71444(10) 0.0265(4) Uani 1 1 d . . . . .
H25 H 0.754106 1.523849 0.730471 0.032 Uiso 1 1 calc R U . . .
C21 C 0.95531(12) 1.3740(2) 0.57003(11) 0.0299(4) Uani 1 1 d . . . . .
H21 H 1.004108 1.442069 0.568829 0.036 Uiso 1 1 calc R U . . .
C26 C 0.64306(11) 1.3976(3) 0.74376(10) 0.0289(4) Uani 1 1 d . . . . .
H26 H 0.625129 1.470387 0.779978 0.035 Uiso 1 1 calc R U . . .
C6 C 0.79944(12) 0.1624(3) 0.31822(10) 0.0299(4) Uani 1 1 d . . . . .
H6 H 0.782778 0.275892 0.309979 0.036 Uiso 1 1 calc R U . . .
C20 C 0.94263(12) 1.2339(3) 0.52159(11) 0.0303(4) Uani 1 1 d . . . . .
H20 H 0.983014 1.211202 0.488424 0.036 Uiso 1 1 calc R U . . .
C4 C 0.91140(13) -0.0510(3) 0.33235(11) 0.0365(5) Uani 1 1 d . . . . .
H4 H 0.969221 -0.080839 0.333212 0.044 Uiso 1 1 calc R U . . .
C3 C 0.85047(13) -0.1754(3) 0.34422(11) 0.0344(5) Uani 1 1 d . . . . .
H3 H 0.867760 -0.288085 0.353695 0.041 Uiso 1 1 calc R U . . .
C5 C 0.88599(13) 0.1169(3) 0.31930(11) 0.0355(5) Uani 1 1 d . . . . .
H5 H 0.926779 0.199833 0.311187 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C11 1.7036(18) . ?
S1 C8 1.7296(18) . ?
O1 C7 1.229(2) . ?
N1 C29 1.397(2) . ?
N1 C15 1.426(2) . ?
N1 C18 1.400(2) . ?
C29 C28 1.399(2) . ?
C29 C24 1.410(2) . ?
C12 C17 1.400(2) . ?
C12 C10 1.479(2) . ?
C12 C13 1.402(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(2) . ?
C24 C23 1.449(2) . ?
C24 C25 1.398(2) . ?
C15 C16 1.393(2) . ?
C15 C14 1.393(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(2) . ?
C18 C23 1.407(2) . ?
C18 C19 1.398(2) . ?
C17 H17 0.9300 . ?
C10 C9 1.429(2) . ?
C10 C11 1.379(2) . ?
C23 C22 1.406(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.374(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.386(3) . ?
C11 H11 0.9300 . ?
C8 C7 1.474(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.384(2) . ?
C7 C1 1.497(3) . ?
C13 H13 0.9300 . ?
C1 C2 1.401(2) . ?
C1 C6 1.395(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.401(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.399(3) . ?
C26 H26 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.394(3) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.391(3) . ?
C4 C5 1.381(3) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 S1 C8 91.40(9) . . ?
C29 N1 C15 125.41(14) . . ?
C29 N1 C18 108.44(14) . . ?
C18 N1 C15 126.14(14) . . ?
N1 C29 C28 129.32(16) . . ?
N1 C29 C24 108.91(14) . . ?
C28 C29 C24 121.72(16) . . ?
C17 C12 C10 120.46(15) . . ?
C17 C12 C13 118.00(16) . . ?
C13 C12 C10 121.47(15) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 C29 117.61(16) . . ?
C27 C28 H28 121.2 . . ?
C29 C24 C23 106.76(15) . . ?
C25 C24 C29 119.57(16) . . ?
C25 C24 C23 133.67(16) . . ?
C16 C15 N1 119.92(15) . . ?
C16 C15 C14 119.79(16) . . ?
C14 C15 N1 120.29(15) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.04(15) . . ?
C17 C16 H16 120.0 . . ?
N1 C18 C23 108.80(14) . . ?
C19 C18 N1 129.11(16) . . ?
C19 C18 C23 122.01(16) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.05(16) . . ?
C16 C17 H17 119.5 . . ?
C9 C10 C12 124.25(15) . . ?
C11 C10 C12 124.69(15) . . ?
C11 C10 C9 110.96(15) . . ?
C18 C23 C24 107.08(14) . . ?
C22 C23 C24 133.43(16) . . ?
C22 C23 C18 119.46(16) . . ?
C10 C9 H9 123.5 . . ?
C8 C9 C10 112.91(16) . . ?
C8 C9 H9 123.5 . . ?
C23 C22 H22 120.6 . . ?
C21 C22 C23 118.73(17) . . ?
C21 C22 H22 120.6 . . ?
S1 C11 H11 123.4 . . ?
C10 C11 S1 113.24(13) . . ?
C10 C11 H11 123.4 . . ?
C9 C8 S1 111.47(13) . . ?
C9 C8 C7 130.55(16) . . ?
C7 C8 S1 117.92(13) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.78(16) . . ?
C13 C14 H14 120.1 . . ?
O1 C7 C8 119.85(16) . . ?
O1 C7 C1 120.62(16) . . ?
C8 C7 C1 119.51(15) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.32(16) . . ?
C14 C13 H13 119.3 . . ?
C2 C1 C7 117.97(16) . . ?
C6 C1 C7 122.80(17) . . ?
C6 C1 C2 119.12(17) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 C18 117.28(17) . . ?
C20 C19 H19 121.4 . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C26 121.44(17) . . ?
C26 C27 H27 119.3 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.24(18) . . ?
C3 C2 H2 119.9 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.87(17) . . ?
C26 C25 H25 120.6 . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 120.95(17) . . ?
C20 C21 H21 119.5 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.77(17) . . ?
C25 C26 H26 119.6 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.20(19) . . ?
C5 C6 H6 119.9 . . ?
C19 C20 C21 121.54(17) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.97(19) . . ?
C2 C3 C4 120.20(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.25(19) . . ?
C4 C5 H5 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C7 O1 -6.5(2) . . . . ?
S1 C8 C7 C1 174.91(13) . . . . ?
O1 C7 C1 C2 -37.6(3) . . . . ?
O1 C7 C1 C6 138.49(19) . . . . ?
N1 C29 C28 C27 178.59(16) . . . . ?
N1 C29 C24 C23 -0.09(18) . . . . ?
N1 C29 C24 C25 -179.95(15) . . . . ?
N1 C15 C16 C17 178.67(15) . . . . ?
N1 C15 C14 C13 -177.98(16) . . . . ?
N1 C18 C23 C24 -0.86(18) . . . . ?
N1 C18 C23 C22 -179.07(15) . . . . ?
N1 C18 C19 C20 177.22(17) . . . . ?
C29 N1 C15 C16 58.9(2) . . . . ?
C29 N1 C15 C14 -121.86(18) . . . . ?
C29 N1 C18 C23 0.81(18) . . . . ?
C29 N1 C18 C19 -175.87(17) . . . . ?
C29 C28 C27 C26 -0.1(3) . . . . ?
C29 C24 C23 C18 0.58(18) . . . . ?
C29 C24 C23 C22 178.43(18) . . . . ?
C29 C24 C25 C26 1.7(3) . . . . ?
C12 C10 C9 C8 -175.15(15) . . . . ?
C12 C10 C11 S1 175.37(13) . . . . ?
C28 C29 C24 C23 177.67(15) . . . . ?
C28 C29 C24 C25 -2.2(3) . . . . ?
C28 C27 C26 C25 -0.3(3) . . . . ?
C24 C29 C28 C27 1.3(2) . . . . ?
C24 C23 C22 C21 -175.76(18) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C15 N1 C29 C28 0.9(3) . . . . ?
C15 N1 C29 C24 178.47(15) . . . . ?
C15 N1 C18 C23 -178.09(15) . . . . ?
C15 N1 C18 C19 5.2(3) . . . . ?
C15 C16 C17 C12 -0.5(3) . . . . ?
C15 C14 C13 C12 -0.9(3) . . . . ?
C16 C15 C14 C13 1.3(3) . . . . ?
C18 N1 C29 C28 -177.97(17) . . . . ?
C18 N1 C29 C24 -0.44(18) . . . . ?
C18 N1 C15 C16 -122.41(18) . . . . ?
C18 N1 C15 C14 56.9(2) . . . . ?
C18 C23 C22 C21 1.9(2) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C17 C12 C10 C9 155.78(16) . . . . ?
C17 C12 C10 C11 -20.3(3) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
C10 C12 C17 C16 -176.04(15) . . . . ?
C10 C12 C13 C14 176.71(17) . . . . ?
C10 C9 C8 S1 -1.00(19) . . . . ?
C10 C9 C8 C7 -178.38(17) . . . . ?
C23 C24 C25 C26 -178.08(18) . . . . ?
C23 C18 C19 C20 0.9(3) . . . . ?
C23 C22 C21 C20 -0.6(3) . . . . ?
C9 C10 C11 S1 -1.12(19) . . . . ?
C9 C8 C7 O1 170.72(18) . . . . ?
C9 C8 C7 C1 -7.9(3) . . . . ?
C22 C21 C20 C19 -0.6(3) . . . . ?
C11 S1 C8 C9 0.31(14) . . . . ?
C11 S1 C8 C7 178.05(14) . . . . ?
C11 C10 C9 C8 1.4(2) . . . . ?
C8 S1 C11 C10 0.49(14) . . . . ?
C8 C7 C1 C2 140.92(17) . . . . ?
C8 C7 C1 C6 -42.9(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C7 C1 C2 C3 177.26(16) . . . . ?
C7 C1 C6 C5 -175.95(17) . . . . ?
C13 C12 C17 C16 1.0(2) . . . . ?
C13 C12 C10 C9 -21.1(3) . . . . ?
C13 C12 C10 C11 162.85(17) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C1 C6 C5 C4 -0.8(3) . . . . ?
C19 C18 C23 C24 176.10(15) . . . . ?
C19 C18 C23 C22 -2.1(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C25 C24 C23 C18 -179.59(18) . . . . ?
C25 C24 C23 C22 -1.7(3) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C5 C4 C3 C2 0.9(3) . . . . ?

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

data_24junf_o_0m
_database_code_depnum_ccdc_archive 'CCDC 2516524'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 N O S, 1[CH4O]'
_chemical_formula_sum            'C30 H23 N O2 S'
_chemical_formula_weight         461.55
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.689(5)
_cell_length_b                   7.5671(9)
_cell_length_c                   34.585(4)
_cell_angle_alpha                90
_cell_angle_beta                 121.555(3)
_cell_angle_gamma                90
_cell_volume                     9297.1(19)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1547 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.8594.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            57410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.691
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7734
_reflns_number_total             9762
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.1176
_refine_ls_restrained_S_all      1.196
_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)+(0.0399P)²+82.7078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2216
_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:
 C009(H009), C00D(H00D), C00H(H00H), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01F(H01F),
 C01G(H01G), C01H(H01H), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01V(H01V)
;
_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 0.70897(4) 0.83199(15) 0.74489(4) 0.0191(3) Uani 1 1 d . . . . .
S002 S 0.65200(6) 0.42996(17) 0.27255(5) 0.0453(5) Uani 1 1 d . . . . .
O003 O 0.64594(10) 0.9798(4) 0.74782(11) 0.0242(8) Uani 1 1 d . . . . .
N004 N 0.64154(11) 1.7106(5) 0.58011(12) 0.0165(8) Uani 1 1 d . . . . .
O005 O 0.70542(13) 0.7133(5) 0.30325(15) 0.0469(12) Uani 1 1 d . . . . .
N006 N 0.58786(12) 1.1761(5) 0.39055(14) 0.0242(9) Uani 1 1 d . . . . .
C007 C 0.66307(13) 1.8149(5) 0.56904(15) 0.0161(9) Uani 1 1 d . . . . .
C008 C 0.64664(14) 1.0332(5) 0.71475(15) 0.0173(10) Uani 1 1 d . . . . .
C009 C 0.72731(13) 0.9987(6) 0.69508(14) 0.0161(9) Uani 1 1 d . . . . .
H009 H 0.740012 1.031983 0.680733 0.019 Uiso 1 1 calc R U . . .
C00A C 0.63912(13) 1.9348(6) 0.53499(14) 0.0161(9) Uani 1 1 d . . . . .
C00B C 0.68081(14) 1.0071(5) 0.71298(14) 0.0164(10) Uani 1 1 d . . . . .
C00C C 0.68094(13) 1.2499(6) 0.66129(14) 0.0150(9) Uani 1 1 d . . . . .
C00D C 0.68172(13) 1.2646(6) 0.62140(15) 0.0169(10) Uani 1 1 d . . . . .
H00D H 0.691251 1.172087 0.612679 0.020 Uiso 1 1 calc R U . . .
C00E C 0.69515(13) 1.0868(6) 0.68874(14) 0.0153(9) Uani 1 1 d . . . . .
C00F C 0.61292(13) 1.1171(6) 0.67621(16) 0.0171(10) Uani 1 1 d . . . . .
C00G C 0.59479(13) 1.0379(6) 0.36802(16) 0.0178(10) Uani 1 1 d . . . . .
C00H C 0.73799(13) 0.8594(6) 0.72442(15) 0.0168(10) Uani 1 1 d . . . . .
H00H H 0.758677 0.787913 0.732308 0.020 Uiso 1 1 calc R U . . .
C00I C 0.65513(13) 1.5554(6) 0.60782(15) 0.0156(9) Uani 1 1 d . . . . .
C00J C 0.60398(14) 1.7554(6) 0.55252(15) 0.0178(10) Uani 1 1 d . . . . .
C00K C 0.65500(14) 1.5451(5) 0.64785(15) 0.0182(10) Uani 1 1 d . . . . .
H00K H 0.646068 1.639646 0.656748 0.022 Uiso 1 1 calc R U . . .
C00M C 0.71534(14) 1.9317(6) 0.56860(15) 0.0198(10) Uani 1 1 d . . . . .
H00M H 0.741055 1.933356 0.579803 0.024 Uiso 1 1 calc R U . . .
C00N C 0.59757(13) 0.7290(6) 0.35428(15) 0.0179(10) Uani 1 1 d . . . . .
H00N H 0.593849 0.611544 0.358893 0.022 Uiso 1 1 calc R U . . .
C00O C 0.61496(13) 0.9472(6) 0.31763(15) 0.0179(10) Uani 1 1 d . . . . .
H00O H 0.623081 0.976022 0.297981 0.021 Uiso 1 1 calc R U . . .
C00P C 0.60148(13) 1.8980(6) 0.52451(15) 0.0174(10) Uani 1 1 d . . . . .
C00Q C 0.61072(13) 0.7704(6) 0.32574(15) 0.0150(9) Uani 1 1 d . . . . .
C00R C 0.56619(14) 1.9655(6) 0.49329(16) 0.0221(11) Uani 1 1 d . . . . .
H00R H 0.563891 2.058946 0.474517 0.026 Uiso 1 1 calc R U . . .
C00S C 0.69175(14) 2.0489(6) 0.53393(16) 0.0195(10) Uani 1 1 d . . . . .
H00S H 0.701976 2.125003 0.522060 0.023 Uiso 1 1 calc R U . . .
C00T C 0.70133(14) 1.8135(6) 0.58656(16) 0.0197(10) Uani 1 1 d . . . . .
H00T H 0.717115 1.735932 0.609628 0.024 Uiso 1 1 calc R U . . .
C00U C 0.65383(14) 2.0535(6) 0.51719(15) 0.0174(10) Uani 1 1 d . . . . .
H00U H 0.638298 2.133301 0.494606 0.021 Uiso 1 1 calc R U . . .
C00V C 0.66850(13) 1.4150(6) 0.59483(15) 0.0179(10) Uani 1 1 d . . . . .
H00V H 0.668620 1.421485 0.568058 0.022 Uiso 1 1 calc R U . . .
C00W C 0.66811(14) 1.3950(6) 0.67452(15) 0.0196(10) Uani 1 1 d . . . . .
H00W H 0.668396 1.390435 0.701574 0.024 Uiso 1 1 calc R U . . .
C00X C 0.60272(14) 1.0868(6) 0.63116(16) 0.0213(10) Uani 1 1 d . . . . .
H00X H 0.617411 1.013893 0.624896 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.59000(13) 0.8629(6) 0.37587(15) 0.0170(10) Uani 1 1 d . . . . .
H00Y H 0.581774 0.835362 0.395485 0.020 Uiso 1 1 calc R U . . .
C00Z C 0.60699(13) 1.0790(6) 0.33903(16) 0.0192(10) Uani 1 1 d . . . . .
H00Z H 0.609904 1.196810 0.333791 0.023 Uiso 1 1 calc R U . . .
C010 C 0.65024(15) 1.3284(6) 0.42731(15) 0.0230(11) Uani 1 1 d . . . . .
H010 H 0.660544 1.254974 0.415025 0.028 Uiso 1 1 calc R U . . .
C011 C 0.58995(14) 1.2211(6) 0.68502(17) 0.0237(11) Uani 1 1 d . . . . .
H011 H 0.595773 1.235971 0.714706 0.028 Uiso 1 1 calc R U . . .
C012 C 0.62025(15) 0.6256(6) 0.30433(16) 0.0232(11) Uani 1 1 d . . . . .
C013 C 0.61407(15) 1.3054(6) 0.41706(16) 0.0242(11) Uani 1 1 d . . . . .
C014 C 0.68660(16) 0.7217(7) 0.32107(18) 0.0303(13) Uani 1 1 d . . . . .
C015 C 0.55524(17) 1.2002(7) 0.3916(2) 0.0324(14) Uani 1 1 d . . . . .
C016 C 0.65302(16) 0.6134(6) 0.30319(16) 0.0261(12) Uani 1 1 d . . . . .
C017 C 0.57243(15) 1.6818(6) 0.54958(18) 0.0267(12) Uani 1 1 d . . . . .
H017 H 0.574331 1.587884 0.568023 0.032 Uiso 1 1 calc R U . . .
C018 C 0.56053(17) 1.3507(7) 0.4189(2) 0.0346(14) Uani 1 1 d . . . . .
C019 C 0.69541(14) 0.7920(7) 0.39701(18) 0.0272(12) Uani 1 1 d . . . . .
H019 H 0.682990 0.687961 0.395653 0.033 Uiso 1 1 calc R U . . .
C01A C 0.54910(16) 1.2746(7) 0.60575(19) 0.0324(13) Uani 1 1 d . . . . .
H01A H 0.527916 1.329729 0.582177 0.039 Uiso 1 1 calc R U . . .
C01B C 0.67113(18) 1.4650(6) 0.45664(16) 0.0311(13) Uani 1 1 d . . . . .
H01B H 0.695874 1.482508 0.464357 0.037 Uiso 1 1 calc R U . . .
C01C C 0.59733(17) 1.4152(6) 0.43491(18) 0.0298(13) Uani 1 1 d . . . . .
C01D C 0.55890(16) 1.3015(7) 0.65024(19) 0.0324(13) Uani 1 1 d . . . . .
H01D H 0.544237 1.374756 0.656456 0.039 Uiso 1 1 calc R U . . .
C01E C 0.69951(15) 0.8395(7) 0.36122(18) 0.0287(12) Uani 1 1 d . . . . .
C01F C 0.6189(2) 1.5519(7) 0.46412(19) 0.0405(16) Uani 1 1 d . . . . .
H01F H 0.608764 1.626247 0.476377 0.049 Uiso 1 1 calc R U . . .
C01G C 0.53457(16) 1.8933(7) 0.49026(19) 0.0302(12) Uani 1 1 d . . . . .
H01G H 0.510840 1.937986 0.469514 0.036 Uiso 1 1 calc R U . . .
C01H C 0.57099(15) 1.1650(7) 0.59638(17) 0.0296(12) Uani 1 1 d . . . . .
H01H H 0.564098 1.144672 0.566475 0.035 Uiso 1 1 calc R U . . .
C01J C 0.59481(19) 0.4847(6) 0.28020(18) 0.0359(14) Uani 1 1 d . . . . .
H01J H 0.571491 0.470776 0.277335 0.043 Uiso 1 1 calc R U . . .
C01K C 0.70987(15) 0.8998(7) 0.43487(18) 0.0302(12) Uani 1 1 d . . . . .
H01K H 0.707623 0.867229 0.459282 0.036 Uiso 1 1 calc R U . . .
C01L C 0.6555(2) 1.5763(7) 0.47471(17) 0.0400(16) Uani 1 1 d . . . . .
H01L H 0.669809 1.667679 0.494058 0.048 Uiso 1 1 calc R U . . .
C01M C 0.53841(16) 1.7526(7) 0.5185(2) 0.0313(13) Uani 1 1 d . . . . .
H01M H 0.516828 1.705253 0.516064 0.038 Uiso 1 1 calc R U . . .
C01N C 0.52233(17) 1.1048(8) 0.3713(2) 0.0408(16) Uani 1 1 d . . . . .
H01N H 0.519382 1.006028 0.353735 0.049 Uiso 1 1 calc R U . . .
C01O C 0.71762(15) 0.9960(8) 0.3630(2) 0.0349(13) Uani 1 1 d . . . . .
H01O H 0.720427 1.027495 0.338952 0.042 Uiso 1 1 calc R U . . .
C01P C 0.6090(2) 0.3727(7) 0.26181(18) 0.0437(17) Uani 1 1 d . . . . .
H01P H 0.596113 0.273661 0.244869 0.052 Uiso 1 1 calc R U . . .
C01Q C 0.5316(2) 1.4034(8) 0.4252(2) 0.051(2) Uani 1 1 d . . . . .
H01Q H 0.534333 1.501082 0.442968 0.062 Uiso 1 1 calc R U . . .
C01R C 0.73126(16) 1.1032(8) 0.3999(2) 0.0406(15) Uani 1 1 d . . . . .
H01R H 0.743066 1.208762 0.400775 0.049 Uiso 1 1 calc R U . . .
C01S C 0.72763(16) 1.0558(9) 0.4362(2) 0.0423(15) Uani 1 1 d . . . . .
H01S H 0.737167 1.129050 0.461480 0.051 Uiso 1 1 calc R U . . .
C01U C 0.4984(2) 1.3055(9) 0.4040(3) 0.064(2) Uani 1 1 d . . . . .
H01U H 0.478764 1.339389 0.407808 0.076 Uiso 1 1 calc R U . . .
C01V C 0.4938(2) 1.1589(9) 0.3775(3) 0.058(2) Uani 1 1 d . . . . .
H01V H 0.471261 1.096593 0.363842 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00B 1.731(4) . ?
S001 C00H 1.704(4) . ?
S002 C016 1.733(5) . ?
S002 C01P 1.685(7) . ?
O003 C008 1.228(5) . ?
N004 C007 1.391(6) . ?
N004 C00I 1.432(5) . ?
N004 C00J 1.383(6) . ?
O005 C014 1.227(6) . ?
N006 C00G 1.422(6) . ?
N006 C013 1.394(7) . ?
N006 C015 1.392(6) . ?
C007 C00A 1.406(6) . ?
C007 C00T 1.378(7) . ?
C008 C00B 1.471(6) . ?
C008 C00F 1.481(7) . ?
C009 H009 0.9300 . ?
C009 C00E 1.408(6) . ?
C009 C00H 1.366(6) . ?
C00A C00P 1.441(6) . ?
C00A C00U 1.399(6) . ?
C00B C00E 1.396(6) . ?
C00C C00D 1.401(6) . ?
C00C C00E 1.479(6) . ?
C00C C00W 1.399(6) . ?
C00D H00D 0.9300 . ?
C00D C00V 1.383(6) . ?
C00F C00X 1.403(6) . ?
C00F C011 1.391(6) . ?
C00G C00Y 1.387(6) . ?
C00G C00Z 1.376(6) . ?
C00H H00H 0.9300 . ?
C00I C00K 1.390(6) . ?
C00I C00V 1.379(6) . ?
C00J C00P 1.417(6) . ?
C00J C017 1.382(7) . ?
C00K H00K 0.9300 . ?
C00K C00W 1.383(6) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.399(6) . ?
C00M C00T 1.381(6) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.393(6) . ?
C00N C00Y 1.390(6) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.397(6) . ?
C00O C00Z 1.382(6) . ?
C00P C00R 1.389(7) . ?
C00Q C012 1.488(6) . ?
C00R H00R 0.9300 . ?
C00R C01G 1.380(7) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.370(7) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C01H 1.372(7) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C013 1.368(7) . ?
C010 C01B 1.389(7) . ?
C011 H011 0.9300 . ?
C011 C01D 1.365(7) . ?
C012 C016 1.390(7) . ?
C012 C01J 1.425(7) . ?
C013 C01C 1.417(6) . ?
C014 C016 1.452(8) . ?
C014 C01E 1.494(8) . ?
C015 C018 1.420(8) . ?
C015 C01N 1.374(8) . ?
C017 H017 0.9300 . ?
C017 C01M 1.363(8) . ?
C018 C01C 1.417(8) . ?
C018 C01Q 1.392(7) . ?
C019 H019 0.9300 . ?
C019 C01E 1.382(7) . ?
C019 C01K 1.384(7) . ?
C01A H01A 0.9300 . ?
C01A C01D 1.385(7) . ?
C01A C01H 1.391(7) . ?
C01B H01B 0.9300 . ?
C01B C01L 1.398(8) . ?
C01C C01F 1.397(8) . ?
C01D H01D 0.9300 . ?
C01E C01O 1.388(8) . ?
C01F H01F 0.9300 . ?
C01F C01L 1.379(9) . ?
C01G H01G 0.9300 . ?
C01G C01M 1.397(7) . ?
C01H H01H 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01P 1.367(8) . ?
C01K H01K 0.9300 . ?
C01K C01S 1.381(8) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01V 1.377(7) . ?
C01O H01O 0.9300 . ?
C01O C01R 1.360(8) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C01U 1.392(11) . ?
C01R H01R 0.9300 . ?
C01R C01S 1.390(8) . ?
C01S H01S 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01V 1.387(11) . ?
C01V H01V 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00H S001 C00B 92.0(2) . . ?
C01P S002 C016 91.3(3) . . ?
C007 N004 C00I 124.3(4) . . ?
C00J N004 C007 109.4(4) . . ?
C00J N004 C00I 124.8(4) . . ?
C013 N006 C00G 124.2(4) . . ?
C015 N006 C00G 126.3(5) . . ?
C015 N006 C013 109.3(4) . . ?
N004 C007 C00A 108.6(4) . . ?
C00T C007 N004 129.8(4) . . ?
C00T C007 C00A 121.6(4) . . ?
O003 C008 C00B 119.3(4) . . ?
O003 C008 C00F 120.4(4) . . ?
C00B C008 C00F 120.3(4) . . ?
C00E C009 H009 123.4 . . ?
C00H C009 H009 123.4 . . ?
C00H C009 C00E 113.2(4) . . ?
C007 C00A C00P 106.8(4) . . ?
C00U C00A C007 120.0(4) . . ?
C00U C00A C00P 133.1(4) . . ?
C008 C00B S001 115.1(3) . . ?
C00E C00B S001 110.7(3) . . ?
C00E C00B C008 134.1(4) . . ?
C00D C00C C00E 119.4(4) . . ?
C00W C00C C00D 118.0(4) . . ?
C00W C00C C00E 122.6(4) . . ?
C00C C00D H00D 119.6 . . ?
C00V C00D C00C 120.9(4) . . ?
C00V C00D H00D 119.6 . . ?
C009 C00E C00C 121.6(4) . . ?
C00B C00E C009 112.0(4) . . ?
C00B C00E C00C 126.3(4) . . ?
C00X C00F C008 121.5(4) . . ?
C011 C00F C008 118.9(4) . . ?
C011 C00F C00X 119.5(4) . . ?
C00Y C00G N006 120.2(4) . . ?
C00Z C00G N006 119.4(4) . . ?
C00Z C00G C00Y 120.3(4) . . ?
S001 C00H H00H 123.9 . . ?
C009 C00H S001 112.1(3) . . ?
C009 C00H H00H 123.9 . . ?
C00K C00I N004 120.4(4) . . ?
C00V C00I N004 120.0(4) . . ?
C00V C00I C00K 119.6(4) . . ?
N004 C00J C00P 108.1(4) . . ?
C017 C00J N004 129.9(4) . . ?
C017 C00J C00P 122.0(4) . . ?
C00I C00K H00K 119.9 . . ?
C00W C00K C00I 120.3(4) . . ?
C00W C00K H00K 119.9 . . ?
C00S C00M H00M 119.2 . . ?
C00T C00M H00M 119.2 . . ?
C00T C00M C00S 121.5(5) . . ?
C00Q C00N H00N 120.0 . . ?
C00Y C00N H00N 120.0 . . ?
C00Y C00N C00Q 120.1(4) . . ?
C00Q C00O H00O 120.2 . . ?
C00Z C00O H00O 120.2 . . ?
C00Z C00O C00Q 119.5(4) . . ?
C00J C00P C00A 107.1(4) . . ?
C00R C00P C00A 134.1(4) . . ?
C00R C00P C00J 118.7(4) . . ?
C00N C00Q C00O 119.7(4) . . ?
C00N C00Q C012 119.6(4) . . ?
C00O C00Q C012 120.7(4) . . ?
C00P C00R H00R 120.2 . . ?
C01G C00R C00P 119.6(4) . . ?
C01G C00R H00R 120.2 . . ?
C00M C00S H00S 119.5 . . ?
C00U C00S C00M 121.1(4) . . ?
C00U C00S H00S 119.5 . . ?
C007 C00T C00M 117.5(4) . . ?
C007 C00T H00T 121.2 . . ?
C00M C00T H00T 121.2 . . ?
C00A C00U H00U 120.9 . . ?
C00S C00U C00A 118.2(4) . . ?
C00S C00U H00U 120.9 . . ?
C00D C00V H00V 119.8 . . ?
C00I C00V C00D 120.4(4) . . ?
C00I C00V H00V 119.8 . . ?
C00C C00W H00W 119.6 . . ?
C00K C00W C00C 120.8(4) . . ?
C00K C00W H00W 119.6 . . ?
C00F C00X H00X 120.1 . . ?
C01H C00X C00F 119.7(4) . . ?
C01H C00X H00X 120.1 . . ?
C00G C00Y C00N 119.6(4) . . ?
C00G C00Y H00Y 120.2 . . ?
C00N C00Y H00Y 120.2 . . ?
C00G C00Z C00O 120.7(4) . . ?
C00G C00Z H00Z 119.6 . . ?
C00O C00Z H00Z 119.6 . . ?
C013 C010 H010 121.0 . . ?
C013 C010 C01B 118.0(5) . . ?
C01B C010 H010 121.0 . . ?
C00F C011 H011 119.9 . . ?
C01D C011 C00F 120.2(5) . . ?
C01D C011 H011 119.9 . . ?
C016 C012 C00Q 125.8(4) . . ?
C016 C012 C01J 112.0(5) . . ?
C01J C012 C00Q 122.1(5) . . ?
N006 C013 C01C 107.6(5) . . ?
C010 C013 N006 129.7(4) . . ?
C010 C013 C01C 122.7(5) . . ?
O005 C014 C016 119.0(5) . . ?
O005 C014 C01E 118.9(5) . . ?
C016 C014 C01E 122.1(4) . . ?
N006 C015 C018 107.9(5) . . ?
C01N C015 N006 130.2(5) . . ?
C01N C015 C018 121.8(5) . . ?
C012 C016 S002 111.1(4) . . ?
C012 C016 C014 133.9(4) . . ?
C014 C016 S002 115.0(4) . . ?
C00J C017 H017 121.4 . . ?
C01M C017 C00J 117.2(4) . . ?
C01M C017 H017 121.4 . . ?
C01C C018 C015 107.2(4) . . ?
C01Q C018 C015 119.2(6) . . ?
C01Q C018 C01C 133.6(6) . . ?
C01E C019 H019 120.1 . . ?
C01E C019 C01K 119.8(5) . . ?
C01K C019 H019 120.1 . . ?
C01D C01A H01A 120.1 . . ?
C01D C01A C01H 119.9(5) . . ?
C01H C01A H01A 120.1 . . ?
C010 C01B H01B 119.5 . . ?
C010 C01B C01L 120.9(6) . . ?
C01L C01B H01B 119.5 . . ?
C018 C01C C013 107.9(5) . . ?
C01F C01C C013 118.1(5) . . ?
C01F C01C C018 134.0(5) . . ?
C011 C01D C01A 120.4(5) . . ?
C011 C01D H01D 119.8 . . ?
C01A C01D H01D 119.8 . . ?
C019 C01E C014 121.6(5) . . ?
C019 C01E C01O 120.1(5) . . ?
C01O C01E C014 118.2(5) . . ?
C01C C01F H01F 120.1 . . ?
C01L C01F C01C 119.7(5) . . ?
C01L C01F H01F 120.1 . . ?
C00R C01G H01G 120.2 . . ?
C00R C01G C01M 119.6(5) . . ?
C01M C01G H01G 120.2 . . ?
C00X C01H C01A 120.1(5) . . ?
C00X C01H H01H 119.9 . . ?
C01A C01H H01H 119.9 . . ?
C012 C01J H01J 124.3 . . ?
C01P C01J C012 111.4(6) . . ?
C01P C01J H01J 124.3 . . ?
C019 C01K H01K 120.1 . . ?
C01S C01K C019 119.7(5) . . ?
C01S C01K H01K 120.1 . . ?
C01B C01L H01L 119.7 . . ?
C01F C01L C01B 120.6(5) . . ?
C01F C01L H01L 119.7 . . ?
C017 C01M C01G 122.8(5) . . ?
C017 C01M H01M 118.6 . . ?
C01G C01M H01M 118.6 . . ?
C015 C01N H01N 120.8 . . ?
C015 C01N C01V 118.5(6) . . ?
C01V C01N H01N 120.8 . . ?
C01E C01O H01O 119.9 . . ?
C01R C01O C01E 120.1(5) . . ?
C01R C01O H01O 119.9 . . ?
S002 C01P H01P 123.0 . . ?
C01J C01P S002 114.1(5) . . ?
C01J C01P H01P 123.0 . . ?
C018 C01Q H01Q 121.0 . . ?
C01U C01Q C018 118.0(6) . . ?
C01U C01Q H01Q 121.0 . . ?
C01O C01R H01R 119.9 . . ?
C01O C01R C01S 120.3(6) . . ?
C01S C01R H01R 119.9 . . ?
C01K C01S C01R 120.0(6) . . ?
C01K C01S H01S 120.0 . . ?
C01R C01S H01S 120.0 . . ?
C01Q C01U H01U 119.1 . . ?
C01V C01U C01Q 121.9(5) . . ?
C01V C01U H01U 119.1 . . ?
C01N C01V C01U 120.6(7) . . ?
C01N C01V H01V 119.7 . . ?
C01U C01V H01V 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00B C00E C009 2.8(5) . . . . ?
S001 C00B C00E C00C -173.8(4) . . . . ?
O003 C008 C00B S001 24.9(5) . . . . ?
O003 C008 C00B C00E -159.7(5) . . . . ?
O003 C008 C00F C00X -141.5(5) . . . . ?
O003 C008 C00F C011 35.3(6) . . . . ?
N004 C007 C00A C00P -1.3(5) . . . . ?
N004 C007 C00A C00U -178.9(4) . . . . ?
N004 C007 C00T C00M 179.1(4) . . . . ?
N004 C00I C00K C00W 179.9(4) . . . . ?
N004 C00I C00V C00D 179.9(4) . . . . ?
N004 C00J C00P C00A 2.0(5) . . . . ?
N004 C00J C00P C00R 179.3(4) . . . . ?
N004 C00J C017 C01M -179.3(5) . . . . ?
O005 C014 C016 S002 22.0(6) . . . . ?
O005 C014 C016 C012 -156.5(5) . . . . ?
O005 C014 C01E C019 -142.8(5) . . . . ?
O005 C014 C01E C01O 34.1(7) . . . . ?
N006 C00G C00Y C00N -178.8(4) . . . . ?
N006 C00G C00Z C00O 178.2(4) . . . . ?
N006 C013 C01C C018 0.0(5) . . . . ?
N006 C013 C01C C01F 177.8(4) . . . . ?
N006 C015 C018 C01C -1.1(5) . . . . ?
N006 C015 C018 C01Q 179.7(5) . . . . ?
N006 C015 C01N C01V -179.3(5) . . . . ?
C007 N004 C00I C00K 120.4(5) . . . . ?
C007 N004 C00I C00V -59.6(6) . . . . ?
C007 N004 C00J C00P -2.9(5) . . . . ?
C007 N004 C00J C017 176.3(5) . . . . ?
C007 C00A C00P C00J -0.5(5) . . . . ?
C007 C00A C00P C00R -177.2(5) . . . . ?
C007 C00A C00U C00S -0.1(6) . . . . ?
C008 C00B C00E C009 -172.7(5) . . . . ?
C008 C00B C00E C00C 10.6(8) . . . . ?
C008 C00F C00X C01H 179.1(4) . . . . ?
C008 C00F C011 C01D 179.4(5) . . . . ?
C00A C007 C00T C00M -1.6(6) . . . . ?
C00A C00P C00R C01G 176.5(5) . . . . ?
C00B S001 C00H C009 1.2(4) . . . . ?
C00B C008 C00F C00X 36.2(6) . . . . ?
C00B C008 C00F C011 -147.0(4) . . . . ?
C00C C00D C00V C00I 1.6(7) . . . . ?
C00D C00C C00E C009 39.0(6) . . . . ?
C00D C00C C00E C00B -144.7(5) . . . . ?
C00D C00C C00W C00K 2.9(7) . . . . ?
C00E C009 C00H S001 0.2(5) . . . . ?
C00E C00C C00D C00V 179.7(4) . . . . ?
C00E C00C C00W C00K -180.0(4) . . . . ?
C00F C008 C00B S001 -152.8(3) . . . . ?
C00F C008 C00B C00E 22.6(7) . . . . ?
C00F C00X C01H C01A 0.3(8) . . . . ?
C00F C011 C01D C01A 2.6(8) . . . . ?
C00G N006 C013 C010 -0.4(8) . . . . ?
C00G N006 C013 C01C -178.0(4) . . . . ?
C00G N006 C015 C018 178.3(4) . . . . ?
C00G N006 C015 C01N -1.9(9) . . . . ?
C00H S001 C00B C008 174.2(3) . . . . ?
C00H S001 C00B C00E -2.3(3) . . . . ?
C00H C009 C00E C00B -2.0(6) . . . . ?
C00H C009 C00E C00C 174.8(4) . . . . ?
C00I N004 C007 C00A 169.1(4) . . . . ?
C00I N004 C007 C00T -11.5(7) . . . . ?
C00I N004 C00J C00P -169.3(4) . . . . ?
C00I N004 C00J C017 9.8(7) . . . . ?
C00I C00K C00W C00C -1.4(8) . . . . ?
C00J N004 C007 C00A 2.6(5) . . . . ?
C00J N004 C007 C00T -178.1(4) . . . . ?
C00J N004 C00I C00K -75.2(6) . . . . ?
C00J N004 C00I C00V 104.9(5) . . . . ?
C00J C00P C00R C01G 0.2(7) . . . . ?
C00J C017 C01M C01G 0.2(8) . . . . ?
C00K C00I C00V C00D 0.0(7) . . . . ?
C00M C00S C00U C00A -1.4(7) . . . . ?
C00N C00Q C012 C016 -132.2(5) . . . . ?
C00N C00Q C012 C01J 51.0(6) . . . . ?
C00O C00Q C012 C016 47.6(7) . . . . ?
C00O C00Q C012 C01J -129.3(5) . . . . ?
C00P C00A C00U C00S -177.0(4) . . . . ?
C00P C00J C017 C01M -0.3(7) . . . . ?
C00P C00R C01G C01M -0.2(7) . . . . ?
C00Q C00N C00Y C00G 1.5(7) . . . . ?
C00Q C00O C00Z C00G -0.3(7) . . . . ?
C00Q C012 C016 S002 -177.0(4) . . . . ?
C00Q C012 C016 C014 1.4(9) . . . . ?
C00Q C012 C01J C01P 177.1(4) . . . . ?
C00R C01G C01M C017 0.1(8) . . . . ?
C00S C00M C00T C007 0.1(7) . . . . ?
C00T C007 C00A C00P 179.3(4) . . . . ?
C00T C007 C00A C00U 1.7(6) . . . . ?
C00T C00M C00S C00U 1.5(7) . . . . ?
C00U C00A C00P C00J 176.7(5) . . . . ?
C00U C00A C00P C00R 0.0(9) . . . . ?
C00V C00I C00K C00W -0.1(7) . . . . ?
C00W C00C C00D C00V -3.0(7) . . . . ?
C00W C00C C00E C009 -138.1(5) . . . . ?
C00W C00C C00E C00B 38.2(7) . . . . ?
C00X C00F C011 C01D -3.8(7) . . . . ?
C00Y C00G C00Z C00O -0.6(7) . . . . ?
C00Y C00N C00Q C00O -2.3(7) . . . . ?
C00Y C00N C00Q C012 177.5(4) . . . . ?
C00Z C00G C00Y C00N 0.0(7) . . . . ?
C00Z C00O C00Q C00N 1.7(7) . . . . ?
C00Z C00O C00Q C012 -178.0(5) . . . . ?
C010 C013 C01C C018 -177.8(4) . . . . ?
C010 C013 C01C C01F 0.0(7) . . . . ?
C010 C01B C01L C01F 0.6(7) . . . . ?
C011 C00F C00X C01H 2.3(7) . . . . ?
C012 C01J C01P S002 0.2(6) . . . . ?
C013 N006 C00G C00Y 124.2(5) . . . . ?
C013 N006 C00G C00Z -54.6(6) . . . . ?
C013 N006 C015 C018 1.1(5) . . . . ?
C013 N006 C015 C01N -179.2(5) . . . . ?
C013 C010 C01B C01L -0.6(7) . . . . ?
C013 C01C C01F C01L 0.0(7) . . . . ?
C014 C01E C01O C01R -177.1(5) . . . . ?
C015 N006 C00G C00Y -52.7(7) . . . . ?
C015 N006 C00G C00Z 128.6(5) . . . . ?
C015 N006 C013 C010 176.9(5) . . . . ?
C015 N006 C013 C01C -0.7(5) . . . . ?
C015 C018 C01C C013 0.6(5) . . . . ?
C015 C018 C01C C01F -176.6(5) . . . . ?
C015 C018 C01Q C01U -0.4(8) . . . . ?
C015 C01N C01V C01U -0.5(9) . . . . ?
C016 S002 C01P C01J -0.1(4) . . . . ?
C016 C012 C01J C01P -0.1(6) . . . . ?
C016 C014 C01E C019 35.6(7) . . . . ?
C016 C014 C01E C01O -147.6(5) . . . . ?
C017 C00J C00P C00A -177.2(4) . . . . ?
C017 C00J C00P C00R 0.1(7) . . . . ?
C018 C015 C01N C01V 0.5(8) . . . . ?
C018 C01C C01F C01L 177.0(5) . . . . ?
C018 C01Q C01U C01V 0.3(9) . . . . ?
C019 C01E C01O C01R -0.2(8) . . . . ?
C019 C01K C01S C01R -0.6(8) . . . . ?
C01B C010 C013 N006 -176.9(4) . . . . ?
C01B C010 C013 C01C 0.3(7) . . . . ?
C01C C018 C01Q C01U -179.3(6) . . . . ?
C01C C01F C01L C01B -0.3(8) . . . . ?
C01D C01A C01H C00X -1.5(8) . . . . ?
C01E C014 C016 S002 -156.4(4) . . . . ?
C01E C014 C016 C012 25.2(8) . . . . ?
C01E C019 C01K C01S 1.3(8) . . . . ?
C01E C01O C01R C01S 0.9(9) . . . . ?
C01H C01A C01D C011 0.0(9) . . . . ?
C01J C012 C016 S002 0.1(5) . . . . ?
C01J C012 C016 C014 178.6(5) . . . . ?
C01K C019 C01E C014 176.0(5) . . . . ?
C01K C019 C01E C01O -0.8(8) . . . . ?
C01N C015 C018 C01C 179.2(5) . . . . ?
C01N C015 C018 C01Q 0.0(8) . . . . ?
C01O C01R C01S C01K -0.5(9) . . . . ?
C01P S002 C016 C012 0.0(4) . . . . ?
C01P S002 C016 C014 -178.8(4) . . . . ?
C01Q C018 C01C C013 179.7(6) . . . . ?
C01Q C018 C01C C01F 2.4(10) . . . . ?
C01Q C01U C01V C01N 0.1(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.438 0.250 209.4 71.7 '4 methanol'
2 0.000 -0.795 0.750 209.4 71.7 '4 methanol'
3 0.088 0.175 0.025 9.7 0.5 ?
4 0.089 0.199 0.660 16.0 0.4 ?
5 0.089 0.801 0.160 16.0 0.4 ?
6 0.088 0.825 0.525 9.7 0.5 ?
7 0.411 0.301 0.340 16.0 0.4 ?
8 0.411 0.699 0.840 16.0 0.4 ?
9 0.412 0.325 0.975 9.7 0.5 ?
10 0.412 0.675 0.475 9.7 0.5 ?
11 0.500 -0.271 0.250 209.4 71.7 '4 methanol'
12 0.500 -0.479 0.750 209.4 71.7 '4 methanol'
13 0.589 0.301 0.160 16.0 0.4 ?
14 0.588 0.325 0.525 9.7 0.5 ?
15 0.588 0.675 0.025 9.7 0.5 ?
16 0.589 0.699 0.660 16.0 0.4 ?
17 0.911 0.199 0.840 16.0 0.4 ?
18 0.911 0.801 0.340 16.0 0.4 ?
19 0.912 0.175 0.475 9.7 0.5 ?
20 0.912 0.825 0.975 9.7 0.5 ?

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

data_jt_aj_2_45_0178_0m
_database_code_depnum_ccdc_archive 'CCDC 2516523'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 N O S'
_chemical_formula_sum            'C29 H19 N O S'
_chemical_formula_weight         429.51
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.2496(12)
_cell_length_b                   13.1469(6)
_cell_length_c                   25.8557(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.084(2)
_cell_angle_gamma                90
_cell_volume                     8549.1(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1495 before and 0.0923 after correction.
The Ratio of minimum to maximum transmission is 0.8852.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            224007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         1.581
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15039
_reflns_number_total             19513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         19513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+4.7676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1095
_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:
 C104(H104), C72(H72), C101(H101), C68(H68), C103(H103), C97(H97), C89(H89),
 C46(H46), C71(H71), C14(H14), C100(H100), C67(H67), C93(H93), C39(H39),
 C45(H45), C38(H38), C75(H75), C42(H42), C13(H13), C96(H96), C33(H33), C19(H19),
  C20(H20), C25(H25), C10(H10), C74(H74), C22(H22), C17(H17), C21(H21), C9(H9),
 C51(H51), C2(H2), C48(H48), C32(H32), C16(H16), C35(H35), C115(H115), C86(H86),
  C43(H43), C31(H31), C112(H112), C90(H90), C57(H57), C6(H6), C34(H34),
 C54(H54), C49(H49), C60(H60), C28(H28), C107(H107), C64(H64), C113(H113),
 C85(H85), C26(H26), C62(H62), C114(H114), C109(H109), C83(H83), C3(H3),
 C77(H77), C50(H50), C108(H108), C63(H63), C106(H106), C5(H5), C4(H4), C80(H80),
  C91(H91), C55(H55), C56(H56), C27(H27), C84(H84), C61(H61), C92(H92),
 C79(H79), C78(H78)
;
_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
S3 S 0.72800(2) 0.66786(3) 0.39593(2) 0.02216(9) Uani 1 1 d . . . . .
S2 S 0.53257(2) 0.31293(3) 0.87226(2) 0.02234(10) Uani 1 1 d . . . . .
S4 S 0.76674(2) 1.10311(3) 0.61580(2) 0.02198(9) Uani 1 1 d . . . . .
S1 S 0.96771(2) 0.67799(3) 0.64249(2) 0.02525(10) Uani 1 1 d . . . . .
O4 O 0.74578(5) 1.30321(9) 0.66115(5) 0.0287(3) Uani 1 1 d . . . . .
O3 O 0.76248(5) 0.88273(9) 0.37347(5) 0.0323(3) Uani 1 1 d . . . . .
O1 O 0.98635(5) 0.86430(10) 0.59085(5) 0.0323(3) Uani 1 1 d . . . . .
O2 O 0.50587(5) 0.08792(9) 0.88647(5) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.86361(6) 0.66130(10) 0.53003(5) 0.0212(3) Uani 1 1 d . . . . .
N1 N 0.86342(6) 0.26491(10) 0.74879(5) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.63494(6) 0.73799(10) 0.78071(6) 0.0232(3) Uani 1 1 d . . . . .
N3 N 0.62668(6) 0.23495(11) 0.48763(6) 0.0233(3) Uani 1 1 d . . . . .
C94 C 0.70572(7) 1.24957(12) 0.65728(6) 0.0216(3) Uani 1 1 d . . . . .
C99 C 0.77208(6) 0.90156(12) 0.58286(6) 0.0191(3) Uani 1 1 d . . . . .
C73 C 0.65831(7) 0.31329(12) 0.46828(6) 0.0206(3) Uani 1 1 d . . . . .
C30 C 0.41705(6) 0.11198(12) 0.90759(6) 0.0199(3) Uani 1 1 d . . . . .
C36 C 0.46854(7) 0.14643(13) 0.88914(7) 0.0224(4) Uani 1 1 d . . . . .
C104 C 0.74776(7) 0.81599(13) 0.55893(6) 0.0226(4) Uani 1 1 d . . . . .
H104 H 0.710059 0.811798 0.554741 0.027 Uiso 1 1 calc R U . . .
C72 C 0.71293(7) 0.31558(12) 0.48205(6) 0.0208(3) Uani 1 1 d . . . . .
H72 H 0.728978 0.265234 0.504672 0.025 Uiso 1 1 calc R U . . .
C37 C 0.47181(6) 0.25410(12) 0.87441(6) 0.0210(3) Uani 1 1 d . . . . .
C101 C 0.85783(7) 0.82512(12) 0.57270(6) 0.0204(3) Uani 1 1 d . . . . .
H101 H 0.895523 0.827913 0.577878 0.025 Uiso 1 1 calc R U . . .
C68 C 0.80692(7) 0.54466(13) 0.40497(6) 0.0221(3) Uani 1 1 d . . . . .
H68 H 0.828028 0.485520 0.411695 0.026 Uiso 1 1 calc R U . . .
C103 C 0.77771(7) 0.73776(13) 0.54136(6) 0.0228(4) Uani 1 1 d . . . . .
H103 H 0.760599 0.680864 0.524507 0.027 Uiso 1 1 calc R U . . .
C65 C 0.79597(7) 0.81827(13) 0.36586(7) 0.0226(4) Uani 1 1 d . . . . .
C97 C 0.68696(7) 0.98177(13) 0.60987(6) 0.0226(4) Uani 1 1 d . . . . .
H97 H 0.665221 0.923222 0.603919 0.027 Uiso 1 1 calc R U . . .
C89 C 0.60498(7) 1.26940(13) 0.65613(7) 0.0233(4) Uani 1 1 d . . . . .
H89 H 0.599979 1.237673 0.623043 0.028 Uiso 1 1 calc R U . . .
C46 C 0.58755(7) 0.52292(12) 0.85652(6) 0.0214(3) Uani 1 1 d . . . . .
H46 H 0.600777 0.478834 0.883778 0.026 Uiso 1 1 calc R U . . .
C66 C 0.78903(7) 0.71121(12) 0.37987(6) 0.0211(3) Uani 1 1 d . . . . .
C95 C 0.70688(7) 1.14818(12) 0.63421(6) 0.0206(3) Uani 1 1 d . . . . .
C15 C 0.89604(7) 0.34252(13) 0.73044(6) 0.0223(4) Uani 1 1 d . . . . .
C41 C 0.53584(6) 0.50979(12) 0.83376(6) 0.0190(3) Uani 1 1 d . . . . .
C70 C 0.72041(6) 0.46753(12) 0.43061(6) 0.0192(3) Uani 1 1 d . . . . .
C7 C 1.02662(7) 0.81117(13) 0.59227(7) 0.0236(4) Uani 1 1 d . . . . .
C71 C 0.74365(7) 0.39107(12) 0.46276(6) 0.0200(3) Uani 1 1 d . . . . .
H71 H 0.781012 0.391156 0.471410 0.024 Uiso 1 1 calc R U . . .
C14 C 0.95115(7) 0.33491(13) 0.73873(7) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.966839 0.279640 0.758181 0.029 Uiso 1 1 calc R U . . .
C1 C 1.07189(7) 0.84429(12) 0.56281(7) 0.0221(4) Uani 1 1 d . . . . .
C40 C 0.50308(6) 0.42303(12) 0.84723(6) 0.0187(3) Uani 1 1 d . . . . .
C98 C 0.73972(7) 0.98469(12) 0.60090(6) 0.0195(3) Uani 1 1 d . . . . .
C59 C 0.84674(7) 0.84471(12) 0.34357(7) 0.0219(3) Uani 1 1 d . . . . .
C12 C 0.96036(7) 0.49085(12) 0.69080(6) 0.0202(3) Uani 1 1 d . . . . .
C100 C 0.82741(6) 0.90420(12) 0.58958(6) 0.0198(3) Uani 1 1 d . . . . .
H100 H 0.844636 0.961357 0.606057 0.024 Uiso 1 1 calc R U . . .
C18 C 0.82163(6) 0.27795(13) 0.78000(6) 0.0210(3) Uani 1 1 d . . . . .
C67 C 0.82708(7) 0.63651(12) 0.38697(6) 0.0212(3) Uani 1 1 d . . . . .
H67 H 0.863177 0.645964 0.380399 0.025 Uiso 1 1 calc R U . . .
C93 C 0.66297(7) 1.33171(13) 0.72793(7) 0.0248(4) Uani 1 1 d . . . . .
H93 H 0.697788 1.343651 0.743839 0.030 Uiso 1 1 calc R U . . .
C88 C 0.65622(7) 1.28369(12) 0.67990(6) 0.0200(3) Uani 1 1 d . . . . .
C39 C 0.44889(7) 0.41220(13) 0.83991(7) 0.0228(4) Uani 1 1 d . . . . .
H39 H 0.425781 0.463826 0.825423 0.027 Uiso 1 1 calc R U . . .
C45 C 0.62001(7) 0.59935(13) 0.83998(6) 0.0225(3) Uani 1 1 d . . . . .
H45 H 0.655233 0.607316 0.855658 0.027 Uiso 1 1 calc R U . . .
C38 C 0.43094(7) 0.31673(13) 0.85605(7) 0.0231(4) Uani 1 1 d . . . . .
H38 H 0.394511 0.297841 0.854392 0.028 Uiso 1 1 calc R U . . .
C75 C 0.66574(7) 0.46455(13) 0.41756(6) 0.0218(3) Uani 1 1 d . . . . .
H75 H 0.649402 0.516218 0.395968 0.026 Uiso 1 1 calc R U . . .
C42 C 0.51638(7) 0.57875(13) 0.79543(7) 0.0233(4) Uani 1 1 d . . . . .
H42 H 0.480662 0.573135 0.780737 0.028 Uiso 1 1 calc R U . . .
C13 C 0.98300(7) 0.40784(13) 0.71863(7) 0.0231(4) Uani 1 1 d . . . . .
H13 H 1.020585 0.401625 0.723733 0.028 Uiso 1 1 calc R U . . .
C102 C 0.83290(7) 0.74179(12) 0.54820(6) 0.0204(3) Uani 1 1 d . . . . .
C96 C 0.66844(7) 1.07389(13) 0.62870(6) 0.0223(4) Uani 1 1 d . . . . .
H96 H 0.632861 1.084037 0.636843 0.027 Uiso 1 1 calc R U . . .
C11 C 0.99436(7) 0.56637(12) 0.66824(6) 0.0211(3) Uani 1 1 d . . . . .
C69 C 0.75374(6) 0.54894(12) 0.41185(6) 0.0194(3) Uani 1 1 d . . . . .
C47 C 0.62786(7) 0.84270(12) 0.78110(6) 0.0209(3) Uani 1 1 d . . . . .
C23 C 0.80013(7) 0.18153(12) 0.79014(6) 0.0212(3) Uani 1 1 d . . . . .
C33 C 0.32481(7) 0.04357(13) 0.94677(7) 0.0260(4) Uani 1 1 d . . . . .
H33 H 0.293374 0.019586 0.960362 0.031 Uiso 1 1 calc R U . . .
C19 C 0.80222(7) 0.36676(13) 0.80068(7) 0.0239(4) Uani 1 1 d . . . . .
H19 H 0.816802 0.431282 0.793424 0.029 Uiso 1 1 calc R U . . .
C44 C 0.60060(7) 0.66383(12) 0.80046(6) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.76085(7) 0.35777(14) 0.83223(7) 0.0259(4) Uani 1 1 d . . . . .
H20 H 0.746975 0.417211 0.846981 0.031 Uiso 1 1 calc R U . . .
C25 C 0.82717(7) 0.00168(13) 0.75729(7) 0.0247(4) Uani 1 1 d . . . . .
H25 H 0.801941 -0.036736 0.774238 0.030 Uiso 1 1 calc R U . . .
C10 C 1.04766(7) 0.56044(13) 0.66157(7) 0.0244(4) Uani 1 1 d . . . . .
H10 H 1.069704 0.505713 0.674237 0.029 Uiso 1 1 calc R U . . .
C24 C 0.82984(7) 0.10727(13) 0.76302(6) 0.0214(3) Uani 1 1 d . . . . .
C74 C 0.63480(7) 0.38753(13) 0.43553(6) 0.0223(4) Uani 1 1 d . . . . .
H74 H 0.597691 0.385413 0.425540 0.027 Uiso 1 1 calc R U . . .
C22 C 0.75857(7) 0.17471(13) 0.82212(6) 0.0234(4) Uani 1 1 d . . . . .
H22 H 0.743806 0.110469 0.829601 0.028 Uiso 1 1 calc R U . . .
C8 C 1.02782(7) 0.71491(12) 0.62108(6) 0.0217(3) Uani 1 1 d . . . . .
C17 C 0.90524(7) 0.49829(13) 0.68433(7) 0.0233(4) Uani 1 1 d . . . . .
H17 H 0.889298 0.555064 0.666332 0.028 Uiso 1 1 calc R U . . .
C21 C 0.73914(7) 0.26292(14) 0.84280(7) 0.0264(4) Uani 1 1 d . . . . .
H21 H 0.710700 0.258968 0.864432 0.032 Uiso 1 1 calc R U . . .
C53 C 0.70027(7) 0.80700(13) 0.73621(6) 0.0222(3) Uani 1 1 d . . . . .
C9 C 1.06629(7) 0.64338(13) 0.63414(7) 0.0246(4) Uani 1 1 d . . . . .
H9 H 1.101944 0.649380 0.625498 0.030 Uiso 1 1 calc R U . . .
C51 C 0.67045(7) 0.99469(13) 0.75150(6) 0.0237(4) Uani 1 1 d . . . . .
H51 H 0.697717 1.027138 0.734514 0.028 Uiso 1 1 calc R U . . .
C52 C 0.66820(7) 0.88869(12) 0.75456(6) 0.0204(3) Uani 1 1 d . . . . .
C111 C 0.89429(7) 0.50167(13) 0.51461(6) 0.0236(4) Uani 1 1 d . . . . .
C2 C 1.12514(7) 0.82469(13) 0.57807(7) 0.0233(4) Uani 1 1 d . . . . .
H2 H 1.134636 0.785817 0.608453 0.028 Uiso 1 1 calc R U . . .
C48 C 0.58959(7) 0.89961(13) 0.80354(6) 0.0232(4) Uani 1 1 d . . . . .
H48 H 0.562585 0.867846 0.821171 0.028 Uiso 1 1 calc R U . . .
C116 C 0.85725(7) 0.55795(12) 0.54085(6) 0.0216(3) Uani 1 1 d . . . . .
C76 C 0.57946(7) 0.24896(13) 0.51117(6) 0.0238(4) Uani 1 1 d . . . . .
C58 C 0.67864(7) 0.71548(13) 0.75320(7) 0.0230(4) Uani 1 1 d . . . . .
C87 C 0.63667(7) 0.13073(13) 0.48490(6) 0.0233(4) Uani 1 1 d . . . . .
C32 C 0.35339(7) 0.12255(13) 0.97119(7) 0.0255(4) Uani 1 1 d . . . . .
H32 H 0.341856 0.152021 1.001807 0.031 Uiso 1 1 calc R U . . .
C29 C 0.86828(7) 0.16185(13) 0.73777(6) 0.0220(4) Uani 1 1 d . . . . .
C16 C 0.87319(7) 0.42466(13) 0.70357(7) 0.0234(4) Uani 1 1 d . . . . .
H16 H 0.835594 0.430481 0.698339 0.028 Uiso 1 1 calc R U . . .
C35 C 0.38866(7) 0.03219(13) 0.88351(7) 0.0270(4) Uani 1 1 d . . . . .
H35 H 0.401136 0.000001 0.854019 0.032 Uiso 1 1 calc R U . . .
C115 C 0.82252(7) 0.51106(13) 0.57234(7) 0.0247(4) Uani 1 1 d . . . . .
H115 H 0.797742 0.549511 0.589865 0.030 Uiso 1 1 calc R U . . .
C105 C 0.90384(7) 0.67164(13) 0.49672(6) 0.0217(3) Uani 1 1 d . . . . .
C86 C 0.67814(7) 0.07999(13) 0.46371(7) 0.0250(4) Uani 1 1 d . . . . .
H86 H 0.705821 0.116469 0.449348 0.030 Uiso 1 1 calc R U . . .
C110 C 0.92365(7) 0.57420(13) 0.48618(6) 0.0235(4) Uani 1 1 d . . . . .
C43 C 0.54854(7) 0.65499(13) 0.77868(7) 0.0250(4) Uani 1 1 d . . . . .
H43 H 0.535075 0.701047 0.752418 0.030 Uiso 1 1 calc R U . . .
C31 C 0.39871(7) 0.15854(13) 0.95100(7) 0.0239(4) Uani 1 1 d . . . . .
H31 H 0.417328 0.214958 0.966716 0.029 Uiso 1 1 calc R U . . .
C112 C 0.89571(7) 0.39592(13) 0.51982(7) 0.0287(4) Uani 1 1 d . . . . .
H112 H 0.919940 0.356551 0.502073 0.034 Uiso 1 1 calc R U . . .
C90 C 0.56142(7) 1.30146(13) 0.68076(7) 0.0261(4) Uani 1 1 d . . . . .
H90 H 0.526580 1.292324 0.664331 0.031 Uiso 1 1 calc R U . . .
C57 C 0.69886(7) 0.62073(14) 0.74103(7) 0.0292(4) Uani 1 1 d . . . . .
H57 H 0.683952 0.559561 0.752868 0.035 Uiso 1 1 calc R U . . .
C6 C 1.05881(7) 0.90162(13) 0.51786(7) 0.0280(4) Uani 1 1 d . . . . .
H6 H 1.022560 0.915279 0.507060 0.034 Uiso 1 1 calc R U . . .
C34 C 0.34192(7) -0.00042(13) 0.90271(7) 0.0294(4) Uani 1 1 d . . . . .
H34 H 0.321624 -0.053202 0.885467 0.035 Uiso 1 1 calc R U . . .
C54 C 0.74324(7) 0.80273(14) 0.70569(7) 0.0256(4) Uani 1 1 d . . . . .
H54 H 0.758380 0.863474 0.693618 0.031 Uiso 1 1 calc R U . . .
C49 C 0.59233(7) 1.00465(13) 0.79920(7) 0.0245(4) Uani 1 1 d . . . . .
H49 H 0.566506 1.045483 0.813932 0.029 Uiso 1 1 calc R U . . .
C60 C 0.86523(7) 0.78640(13) 0.30408(7) 0.0269(4) Uani 1 1 d . . . . .
H60 H 0.845184 0.729599 0.290701 0.032 Uiso 1 1 calc R U . . .
C28 C 0.90276(7) 0.11423(13) 0.70635(6) 0.0237(4) Uani 1 1 d . . . . .
H28 H 0.927833 0.152172 0.688955 0.028 Uiso 1 1 calc R U . . .
C81 C 0.55961(7) 0.15283(14) 0.52425(6) 0.0251(4) Uani 1 1 d . . . . .
C82 C 0.59557(7) 0.07756(14) 0.50670(6) 0.0252(4) Uani 1 1 d . . . . .
C107 C 0.96026(7) 0.74664(15) 0.43877(7) 0.0286(4) Uani 1 1 d . . . . .
H107 H 0.973104 0.804744 0.421966 0.034 Uiso 1 1 calc R U . . .
C64 C 0.87625(7) 0.92793(13) 0.36288(7) 0.0278(4) Uani 1 1 d . . . . .
H64 H 0.863534 0.968941 0.389388 0.033 Uiso 1 1 calc R U . . .
C113 C 0.86131(8) 0.34946(14) 0.55121(7) 0.0308(4) Uani 1 1 d . . . . .
H113 H 0.862178 0.277614 0.555108 0.037 Uiso 1 1 calc R U . . .
C85 C 0.67766(8) -0.02560(14) 0.46428(7) 0.0292(4) Uani 1 1 d . . . . .
H85 H 0.705589 -0.061901 0.450229 0.035 Uiso 1 1 calc R U . . .
C26 C 0.86183(7) -0.04614(14) 0.72656(7) 0.0269(4) Uani 1 1 d . . . . .
H26 H 0.860232 -0.117925 0.722504 0.032 Uiso 1 1 calc R U . . .
C62 C 0.94263(7) 0.89238(14) 0.30427(7) 0.0293(4) Uani 1 1 d . . . . .
H62 H 0.975675 0.908091 0.291231 0.035 Uiso 1 1 calc R U . . .
C114 C 0.82546(8) 0.40620(13) 0.57716(7) 0.0284(4) Uani 1 1 d . . . . .
H114 H 0.802467 0.372306 0.598681 0.034 Uiso 1 1 calc R U . . .
C109 C 0.96284(7) 0.56465(15) 0.45172(7) 0.0284(4) Uani 1 1 d . . . . .
H109 H 0.977174 0.499820 0.444662 0.034 Uiso 1 1 calc R U . . .
C83 C 0.59608(8) -0.02901(14) 0.50654(7) 0.0292(4) Uani 1 1 d . . . . .
H83 H 0.568687 -0.066174 0.520992 0.035 Uiso 1 1 calc R U . . .
C3 C 1.16435(7) 0.86197(13) 0.54884(7) 0.0260(4) Uani 1 1 d . . . . .
H3 H 1.200656 0.848293 0.559374 0.031 Uiso 1 1 calc R U . . .
C77 C 0.55456(7) 0.33893(14) 0.52358(7) 0.0268(4) Uani 1 1 d . . . . .
H77 H 0.568316 0.403295 0.514788 0.032 Uiso 1 1 calc R U . . .
C50 C 0.63221(7) 1.05163(13) 0.77366(7) 0.0262(4) Uani 1 1 d . . . . .
H50 H 0.633132 1.123726 0.771447 0.031 Uiso 1 1 calc R U . . .
C108 C 0.98049(7) 0.65088(15) 0.42803(7) 0.0304(4) Uani 1 1 d . . . . .
H108 H 1.006763 0.644930 0.404081 0.037 Uiso 1 1 calc R U . . .
C63 C 0.92433(7) 0.95094(14) 0.34333(8) 0.0312(4) Uani 1 1 d . . . . .
H63 H 0.944717 1.007189 0.356880 0.037 Uiso 1 1 calc R U . . .
C106 C 0.92184(7) 0.75891(14) 0.47341(7) 0.0256(4) Uani 1 1 d . . . . .
H106 H 0.908370 0.824233 0.480904 0.031 Uiso 1 1 calc R U . . .
C5 C 1.09818(8) 0.93848(14) 0.48910(7) 0.0303(4) Uani 1 1 d . . . . .
H5 H 1.088985 0.977395 0.458665 0.036 Uiso 1 1 calc R U . . .
C4 C 1.15126(8) 0.91864(14) 0.50469(7) 0.0294(4) Uani 1 1 d . . . . .
H4 H 1.178411 0.944026 0.485005 0.035 Uiso 1 1 calc R U . . .
C80 C 0.51373(7) 0.14724(15) 0.55047(7) 0.0306(4) Uani 1 1 d . . . . .
H80 H 0.500063 0.083194 0.559898 0.037 Uiso 1 1 calc R U . . .
C91 C 0.56839(7) 1.34668(14) 0.72914(7) 0.0288(4) Uani 1 1 d . . . . .
H91 H 0.538364 1.367125 0.746257 0.035 Uiso 1 1 calc R U . . .
C55 C 0.76335(7) 0.70915(15) 0.69336(7) 0.0296(4) Uani 1 1 d . . . . .
H55 H 0.792488 0.705724 0.672561 0.036 Uiso 1 1 calc R U . . .
C56 C 0.74154(8) 0.61937(15) 0.71099(8) 0.0322(4) Uani 1 1 d . . . . .
H56 H 0.756332 0.555928 0.702164 0.039 Uiso 1 1 calc R U . . .
C27 C 0.89922(7) 0.00953(13) 0.70135(7) 0.0255(4) Uani 1 1 d . . . . .
H27 H 0.922548 -0.025109 0.680457 0.031 Uiso 1 1 calc R U . . .
C84 C 0.63689(8) -0.07943(14) 0.48511(7) 0.0319(4) Uani 1 1 d . . . . .
H84 H 0.637214 -0.151674 0.484555 0.038 Uiso 1 1 calc R U . . .
C61 C 0.91289(8) 0.81088(14) 0.28411(7) 0.0309(4) Uani 1 1 d . . . . .
H61 H 0.925053 0.771719 0.256643 0.037 Uiso 1 1 calc R U . . .
C92 C 0.61927(8) 1.36219(14) 0.75269(7) 0.0300(4) Uani 1 1 d . . . . .
H92 H 0.624104 1.393744 0.785825 0.036 Uiso 1 1 calc R U . . .
C79 C 0.48850(7) 0.23617(17) 0.56251(7) 0.0344(5) Uani 1 1 d . . . . .
H79 H 0.456964 0.233034 0.579938 0.041 Uiso 1 1 calc R U . . .
C78 C 0.50875(7) 0.33093(16) 0.54937(7) 0.0326(4) Uani 1 1 d . . . . .
H78 H 0.490779 0.391065 0.558277 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 C66 1.7279(17) . ?
S3 C69 1.7288(17) . ?
S2 C37 1.7234(17) . ?
S2 C40 1.7271(16) . ?
S4 C95 1.7290(17) . ?
S4 C98 1.7296(17) . ?
S1 C11 1.7233(17) . ?
S1 C8 1.7305(17) . ?
O4 C94 1.230(2) . ?
O3 C65 1.225(2) . ?
O1 C7 1.232(2) . ?
O2 C36 1.223(2) . ?
N4 C102 1.416(2) . ?
N4 C116 1.399(2) . ?
N4 C105 1.395(2) . ?
N1 C15 1.419(2) . ?
N1 C18 1.395(2) . ?
N1 C29 1.392(2) . ?
N2 C47 1.388(2) . ?
N2 C44 1.429(2) . ?
N2 C58 1.396(2) . ?
N3 C73 1.421(2) . ?
N3 C76 1.398(2) . ?
N3 C87 1.396(2) . ?
C94 C95 1.462(2) . ?
C94 C88 1.495(2) . ?
C99 C104 1.399(2) . ?
C99 C98 1.465(2) . ?
C99 C100 1.393(2) . ?
C73 C72 1.394(2) . ?
C73 C74 1.390(2) . ?
C30 C36 1.494(2) . ?
C30 C35 1.387(2) . ?
C30 C31 1.393(2) . ?
C36 C37 1.470(2) . ?
C104 H104 0.9500 . ?
C104 C103 1.377(2) . ?
C72 H72 0.9500 . ?
C72 C71 1.380(2) . ?
C37 C38 1.372(2) . ?
C101 H101 0.9500 . ?
C101 C100 1.386(2) . ?
C101 C102 1.388(2) . ?
C68 H68 0.9500 . ?
C68 C67 1.406(2) . ?
C68 C69 1.371(2) . ?
C103 H103 0.9500 . ?
C103 C102 1.390(2) . ?
C65 C66 1.468(2) . ?
C65 C59 1.492(2) . ?
C97 H97 0.9500 . ?
C97 C98 1.373(2) . ?
C97 C96 1.401(2) . ?
C89 H89 0.9500 . ?
C89 C88 1.395(2) . ?
C89 C90 1.385(2) . ?
C46 H46 0.9500 . ?
C46 C41 1.395(2) . ?
C46 C45 1.388(2) . ?
C66 C67 1.375(2) . ?
C95 C96 1.375(2) . ?
C15 C14 1.393(2) . ?
C15 C16 1.382(2) . ?
C41 C40 1.469(2) . ?
C41 C42 1.400(2) . ?
C70 C71 1.400(2) . ?
C70 C75 1.392(2) . ?
C70 C69 1.470(2) . ?
C7 C1 1.494(2) . ?
C7 C8 1.467(2) . ?
C71 H71 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.382(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.400(2) . ?
C40 C39 1.372(2) . ?
C59 C60 1.390(2) . ?
C59 C64 1.391(2) . ?
C12 C13 1.401(2) . ?
C12 C11 1.467(2) . ?
C12 C17 1.390(2) . ?
C100 H100 0.9500 . ?
C18 C23 1.413(2) . ?
C18 C19 1.391(2) . ?
C67 H67 0.9500 . ?
C93 H93 0.9500 . ?
C93 C88 1.390(2) . ?
C93 C92 1.383(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.410(2) . ?
C45 H45 0.9500 . ?
C45 C44 1.384(2) . ?
C38 H38 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.384(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(2) . ?
C13 H13 0.9500 . ?
C96 H96 0.9500 . ?
C11 C10 1.374(2) . ?
C47 C52 1.413(2) . ?
C47 C48 1.389(2) . ?
C23 C24 1.449(2) . ?
C23 C22 1.395(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(2) . ?
C33 C34 1.380(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C44 C43 1.388(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.397(2) . ?
C25 C26 1.384(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.404(2) . ?
C24 C29 1.413(2) . ?
C74 H74 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.385(2) . ?
C8 C9 1.372(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(2) . ?
C21 H21 0.9500 . ?
C53 C52 1.450(2) . ?
C53 C58 1.408(2) . ?
C53 C54 1.398(2) . ?
C9 H9 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.397(2) . ?
C51 C50 1.385(2) . ?
C111 C116 1.412(2) . ?
C111 C110 1.448(2) . ?
C111 C112 1.397(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(2) . ?
C116 C115 1.392(2) . ?
C76 C81 1.412(2) . ?
C76 C77 1.390(2) . ?
C58 C57 1.393(2) . ?
C87 C86 1.394(2) . ?
C87 C82 1.410(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(2) . ?
C29 C28 1.391(2) . ?
C16 H16 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.388(2) . ?
C115 H115 0.9500 . ?
C115 C114 1.386(2) . ?
C105 C110 1.411(2) . ?
C105 C106 1.391(2) . ?
C86 H86 0.9500 . ?
C86 C85 1.388(2) . ?
C110 C109 1.395(2) . ?
C43 H43 0.9500 . ?
C31 H31 0.9500 . ?
C112 H112 0.9500 . ?
C112 C113 1.382(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.382(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(3) . ?
C34 H34 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.379(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(2) . ?
C81 C82 1.443(3) . ?
C81 C80 1.395(2) . ?
C82 C83 1.401(2) . ?
C107 H107 0.9500 . ?
C107 C108 1.396(3) . ?
C107 C106 1.387(2) . ?
C64 H64 0.9500 . ?
C64 C63 1.389(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.391(3) . ?
C85 H85 0.9500 . ?
C85 C84 1.396(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(3) . ?
C62 C61 1.383(3) . ?
C114 H114 0.9500 . ?
C109 H109 0.9500 . ?
C109 C108 1.381(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.389(2) . ?
C50 H50 0.9500 . ?
C108 H108 0.9500 . ?
C63 H63 0.9500 . ?
C106 H106 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C80 H80 0.9500 . ?
C80 C79 1.380(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.387(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.396(3) . ?
C56 H56 0.9500 . ?
C27 H27 0.9500 . ?
C84 H84 0.9500 . ?
C61 H61 0.9500 . ?
C92 H92 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.400(3) . ?
C78 H78 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
C66 S3 C69 91.78(8) . . ?
C37 S2 C40 91.88(8) . . ?
C95 S4 C98 91.86(8) . . ?
C11 S1 C8 92.24(8) . . ?
C116 N4 C102 125.67(14) . . ?
C105 N4 C102 125.58(14) . . ?
C105 N4 C116 108.71(13) . . ?
C18 N1 C15 126.61(14) . . ?
C29 N1 C15 124.54(14) . . ?
C29 N1 C18 108.84(13) . . ?
C47 N2 C44 126.26(14) . . ?
C47 N2 C58 108.78(14) . . ?
C58 N2 C44 124.70(14) . . ?
C76 N3 C73 125.83(14) . . ?
C87 N3 C73 125.71(14) . . ?
C87 N3 C76 108.43(14) . . ?
O4 C94 C95 120.66(15) . . ?
O4 C94 C88 120.41(15) . . ?
C95 C94 C88 118.75(14) . . ?
C104 C99 C98 120.34(15) . . ?
C100 C99 C104 118.11(15) . . ?
C100 C99 C98 121.54(15) . . ?
C72 C73 N3 120.00(15) . . ?
C74 C73 N3 120.01(15) . . ?
C74 C73 C72 119.99(15) . . ?
C35 C30 C36 121.04(15) . . ?
C35 C30 C31 119.91(15) . . ?
C31 C30 C36 119.00(15) . . ?
O2 C36 C30 121.60(15) . . ?
O2 C36 C37 121.98(15) . . ?
C37 C36 C30 116.42(14) . . ?
C99 C104 H104 119.5 . . ?
C103 C104 C99 120.92(15) . . ?
C103 C104 H104 119.5 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 119.90(15) . . ?
C71 C72 H72 120.0 . . ?
C36 C37 S2 120.74(13) . . ?
C38 C37 S2 111.35(12) . . ?
C38 C37 C36 127.57(15) . . ?
C100 C101 H101 120.2 . . ?
C100 C101 C102 119.61(15) . . ?
C102 C101 H101 120.2 . . ?
C67 C68 H68 123.4 . . ?
C69 C68 H68 123.4 . . ?
C69 C68 C67 113.28(15) . . ?
C104 C103 H103 119.9 . . ?
C104 C103 C102 120.21(16) . . ?
C102 C103 H103 119.9 . . ?
O3 C65 C66 121.64(16) . . ?
O3 C65 C59 121.97(15) . . ?
C66 C65 C59 116.36(14) . . ?
C98 C97 H97 123.4 . . ?
C98 C97 C96 113.16(15) . . ?
C96 C97 H97 123.4 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C88 119.99(16) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C41 121.06(16) . . ?
C65 C66 S3 120.27(13) . . ?
C67 C66 S3 111.09(12) . . ?
C67 C66 C65 128.37(15) . . ?
C94 C95 S4 118.32(13) . . ?
C96 C95 S4 110.75(12) . . ?
C96 C95 C94 130.57(15) . . ?
C14 C15 N1 119.90(15) . . ?
C16 C15 N1 120.06(15) . . ?
C16 C15 C14 120.03(15) . . ?
C46 C41 C40 121.46(15) . . ?
C46 C41 C42 118.39(15) . . ?
C42 C41 C40 120.08(15) . . ?
C71 C70 C69 119.78(15) . . ?
C75 C70 C71 118.57(15) . . ?
C75 C70 C69 121.65(15) . . ?
O1 C7 C1 119.12(15) . . ?
O1 C7 C8 118.96(15) . . ?
C8 C7 C1 121.86(15) . . ?
C72 C71 C70 120.77(15) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 119.94(16) . . ?
C13 C14 H14 120.0 . . ?
C2 C1 C7 124.44(15) . . ?
C2 C1 C6 119.08(16) . . ?
C6 C1 C7 116.45(15) . . ?
C41 C40 S2 120.43(12) . . ?
C39 C40 S2 110.88(12) . . ?
C39 C40 C41 128.57(15) . . ?
C99 C98 S4 121.48(12) . . ?
C97 C98 S4 110.93(12) . . ?
C97 C98 C99 127.57(15) . . ?
C60 C59 C65 120.73(15) . . ?
C60 C59 C64 119.55(16) . . ?
C64 C59 C65 119.71(15) . . ?
C13 C12 C11 120.32(15) . . ?
C17 C12 C13 118.37(15) . . ?
C17 C12 C11 121.29(15) . . ?
C99 C100 H100 119.3 . . ?
C101 C100 C99 121.32(15) . . ?
C101 C100 H100 119.3 . . ?
N1 C18 C23 108.66(15) . . ?
C19 C18 N1 129.48(15) . . ?
C19 C18 C23 121.84(15) . . ?
C68 C67 H67 123.6 . . ?
C66 C67 C68 112.87(15) . . ?
C66 C67 H67 123.6 . . ?
C88 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C92 C93 C88 120.35(17) . . ?
C89 C88 C94 124.19(15) . . ?
C93 C88 C94 116.43(15) . . ?
C93 C88 C89 119.37(15) . . ?
C40 C39 H39 123.4 . . ?
C40 C39 C38 113.21(15) . . ?
C38 C39 H39 123.4 . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.41(16) . . ?
C44 C45 H45 120.3 . . ?
C37 C38 C39 112.65(15) . . ?
C37 C38 H38 123.7 . . ?
C39 C38 H38 123.7 . . ?
C70 C75 H75 119.5 . . ?
C74 C75 C70 121.08(16) . . ?
C74 C75 H75 119.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.79(16) . . ?
C43 C42 H42 119.6 . . ?
C14 C13 C12 120.59(16) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C101 C102 N4 120.09(15) . . ?
C101 C102 C103 119.81(15) . . ?
C103 C102 N4 120.09(15) . . ?
C97 C96 H96 123.4 . . ?
C95 C96 C97 113.30(15) . . ?
C95 C96 H96 123.4 . . ?
C12 C11 S1 120.52(13) . . ?
C10 C11 S1 110.66(12) . . ?
C10 C11 C12 128.74(16) . . ?
C68 C69 S3 110.98(12) . . ?
C68 C69 C70 127.49(15) . . ?
C70 C69 S3 121.53(12) . . ?
N2 C47 C52 108.78(15) . . ?
N2 C47 C48 129.19(15) . . ?
C48 C47 C52 122.02(15) . . ?
C18 C23 C24 106.91(14) . . ?
C22 C23 C18 119.28(16) . . ?
C22 C23 C24 133.80(15) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.13(16) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.65(16) . . ?
C20 C19 H19 121.2 . . ?
C45 C44 N2 119.71(15) . . ?
C45 C44 C43 120.59(15) . . ?
C43 C44 N2 119.66(15) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.31(17) . . ?
C21 C20 H20 119.3 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C26 C25 C24 119.02(16) . . ?
C11 C10 H10 123.4 . . ?
C11 C10 C9 113.26(16) . . ?
C9 C10 H10 123.4 . . ?
C25 C24 C23 134.30(16) . . ?
C25 C24 C29 118.97(16) . . ?
C29 C24 C23 106.72(14) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.66(16) . . ?
C75 C74 H74 120.2 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 119.06(16) . . ?
C21 C22 H22 120.5 . . ?
C7 C8 S1 115.15(13) . . ?
C9 C8 S1 110.53(12) . . ?
C9 C8 C7 134.29(16) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.27(16) . . ?
C16 C17 H17 119.4 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.85(16) . . ?
C22 C21 H21 119.6 . . ?
C58 C53 C52 106.71(14) . . ?
C54 C53 C52 134.29(16) . . ?
C54 C53 C58 118.94(16) . . ?
C10 C9 H9 123.4 . . ?
C8 C9 C10 113.27(15) . . ?
C8 C9 H9 123.4 . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C50 C51 C52 118.83(16) . . ?
C47 C52 C53 106.82(14) . . ?
C51 C52 C47 119.26(16) . . ?
C51 C52 C53 133.91(16) . . ?
C116 C111 C110 106.83(15) . . ?
C112 C111 C116 119.18(17) . . ?
C112 C111 C110 133.99(17) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.91(16) . . ?
C3 C2 H2 120.0 . . ?
C47 C48 H48 121.3 . . ?
C49 C48 C47 117.44(16) . . ?
C49 C48 H48 121.3 . . ?
N4 C116 C111 108.66(15) . . ?
C115 C116 N4 129.52(16) . . ?
C115 C116 C111 121.81(16) . . ?
N3 C76 C81 108.72(15) . . ?
C77 C76 N3 129.28(16) . . ?
C77 C76 C81 121.93(16) . . ?
N2 C58 C53 108.90(15) . . ?
C57 C58 N2 128.81(16) . . ?
C57 C58 C53 122.25(16) . . ?
N3 C87 C82 108.89(15) . . ?
C86 C87 N3 129.41(16) . . ?
C86 C87 C82 121.68(16) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 119.99(16) . . ?
C31 C32 H32 120.0 . . ?
N1 C29 C24 108.85(15) . . ?
C28 C29 N1 128.95(15) . . ?
C28 C29 C24 122.17(16) . . ?
C15 C16 C17 119.76(16) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C30 C35 H35 120.2 . . ?
C30 C35 C34 119.68(16) . . ?
C34 C35 H35 120.2 . . ?
C116 C115 H115 121.3 . . ?
C114 C115 C116 117.49(17) . . ?
C114 C115 H115 121.3 . . ?
N4 C105 C110 108.72(15) . . ?
C106 C105 N4 129.16(15) . . ?
C106 C105 C110 122.02(16) . . ?
C87 C86 H86 121.1 . . ?
C85 C86 C87 117.82(17) . . ?
C85 C86 H86 121.1 . . ?
C105 C110 C111 107.08(15) . . ?
C109 C110 C111 133.58(16) . . ?
C109 C110 C105 119.28(17) . . ?
C42 C43 C44 119.65(16) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.94(16) . . ?
C32 C31 H31 120.0 . . ?
C111 C112 H112 120.5 . . ?
C113 C112 C111 118.96(17) . . ?
C113 C112 H112 120.5 . . ?
C89 C90 H90 119.8 . . ?
C91 C90 C89 120.30(17) . . ?
C91 C90 H90 119.8 . . ?
C58 C57 H57 121.4 . . ?
C56 C57 C58 117.25(17) . . ?
C56 C57 H57 121.4 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.51(17) . . ?
C5 C6 H6 119.7 . . ?
C33 C34 C35 120.25(17) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.10(16) . . ?
C55 C54 H54 120.4 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.44(17) . . ?
C50 C49 H49 119.3 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.25(17) . . ?
C61 C60 H60 119.9 . . ?
C29 C28 H28 121.2 . . ?
C27 C28 C29 117.61(16) . . ?
C27 C28 H28 121.2 . . ?
C76 C81 C82 106.97(15) . . ?
C80 C81 C76 119.42(17) . . ?
C80 C81 C82 133.58(17) . . ?
C87 C82 C81 106.96(15) . . ?
C83 C82 C87 119.17(17) . . ?
C83 C82 C81 133.85(17) . . ?
C108 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
C106 C107 C108 121.51(17) . . ?
C59 C64 H64 120.1 . . ?
C63 C64 C59 119.88(17) . . ?
C63 C64 H64 120.1 . . ?
C112 C113 H113 119.5 . . ?
C112 C113 C114 121.07(17) . . ?
C114 C113 H113 119.5 . . ?
C86 C85 H85 119.4 . . ?
C86 C85 C84 121.22(18) . . ?
C84 C85 H85 119.4 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.09(16) . . ?
C27 C26 H26 119.5 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.10(17) . . ?
C61 C62 H62 120.0 . . ?
C115 C114 C113 121.48(17) . . ?
C115 C114 H114 119.3 . . ?
C113 C114 H114 119.3 . . ?
C110 C109 H109 120.5 . . ?
C108 C109 C110 118.98(17) . . ?
C108 C109 H109 120.5 . . ?
C82 C83 H83 120.4 . . ?
C84 C83 C82 119.22(17) . . ?
C84 C83 H83 120.4 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.77(17) . . ?
C4 C3 H3 119.6 . . ?
C76 C77 H77 121.3 . . ?
C78 C77 C76 117.33(17) . . ?
C78 C77 H77 121.3 . . ?
C51 C50 C49 120.99(16) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C107 C108 H108 119.5 . . ?
C109 C108 C107 120.93(17) . . ?
C109 C108 H108 119.5 . . ?
C64 C63 H63 119.9 . . ?
C62 C63 C64 120.28(17) . . ?
C62 C63 H63 119.9 . . ?
C105 C106 H106 121.4 . . ?
C107 C106 C105 117.26(17) . . ?
C107 C106 H106 121.4 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.98(17) . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C5 119.74(17) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C81 C80 H80 120.5 . . ?
C79 C80 C81 119.00(18) . . ?
C79 C80 H80 120.5 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 119.95(17) . . ?
C92 C91 H91 120.0 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 120.97(17) . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 121.47(18) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C28 C27 C26 121.11(17) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C85 C84 H84 119.6 . . ?
C83 C84 C85 120.88(17) . . ?
C83 C84 H84 119.6 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 119.92(17) . . ?
C62 C61 H61 120.0 . . ?
C93 C92 C91 120.01(17) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C80 C79 H79 119.6 . . ?
C80 C79 C78 120.89(17) . . ?
C78 C79 H79 119.6 . . ?
C77 C78 C79 121.42(19) . . ?
C77 C78 H78 119.3 . . ?
C79 C78 H78 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 C66 C67 C68 0.36(19) . . . . ?
S2 C37 C38 C39 0.40(19) . . . . ?
S2 C40 C39 C38 2.03(19) . . . . ?
S4 C95 C96 C97 0.00(19) . . . . ?
S1 C11 C10 C9 -2.32(19) . . . . ?
S1 C8 C9 C10 -0.7(2) . . . . ?
O4 C94 C95 S4 3.4(2) . . . . ?
O4 C94 C95 C96 175.82(17) . . . . ?
O4 C94 C88 C89 140.78(17) . . . . ?
O4 C94 C88 C93 -39.8(2) . . . . ?
O3 C65 C66 S3 12.6(2) . . . . ?
O3 C65 C66 C67 -160.99(18) . . . . ?
O3 C65 C59 C60 -134.40(18) . . . . ?
O3 C65 C59 C64 46.3(2) . . . . ?
O1 C7 C1 C2 148.29(17) . . . . ?
O1 C7 C1 C6 -29.6(2) . . . . ?
O1 C7 C8 S1 8.9(2) . . . . ?
O1 C7 C8 C9 -173.50(19) . . . . ?
O2 C36 C37 S2 -20.5(2) . . . . ?
O2 C36 C37 C38 152.22(18) . . . . ?
N4 C116 C115 C114 -178.54(17) . . . . ?
N4 C105 C110 C111 -0.33(19) . . . . ?
N4 C105 C110 C109 177.21(15) . . . . ?
N4 C105 C106 C107 -175.53(17) . . . . ?
N1 C15 C14 C13 176.77(15) . . . . ?
N1 C15 C16 C17 -177.89(15) . . . . ?
N1 C18 C23 C24 -0.99(18) . . . . ?
N1 C18 C23 C22 178.07(14) . . . . ?
N1 C18 C19 C20 -177.88(16) . . . . ?
N1 C29 C28 C27 -179.35(17) . . . . ?
N2 C47 C52 C53 1.50(18) . . . . ?
N2 C47 C52 C51 -177.71(15) . . . . ?
N2 C47 C48 C49 178.44(17) . . . . ?
N2 C44 C43 C42 175.68(15) . . . . ?
N2 C58 C57 C56 177.06(18) . . . . ?
N3 C73 C72 C71 179.29(15) . . . . ?
N3 C73 C74 C75 178.91(15) . . . . ?
N3 C76 C81 C82 -1.50(19) . . . . ?
N3 C76 C81 C80 177.15(15) . . . . ?
N3 C76 C77 C78 -176.97(17) . . . . ?
N3 C87 C86 C85 -177.56(17) . . . . ?
N3 C87 C82 C81 -1.04(19) . . . . ?
N3 C87 C82 C83 177.67(15) . . . . ?
C94 C95 C96 C97 -172.83(17) . . . . ?
C99 C104 C103 C102 1.4(3) . . . . ?
C73 N3 C76 C81 179.09(15) . . . . ?
C73 N3 C76 C77 -3.9(3) . . . . ?
C73 N3 C87 C86 0.2(3) . . . . ?
C73 N3 C87 C82 -178.10(15) . . . . ?
C73 C72 C71 C70 1.9(2) . . . . ?
C30 C36 C37 S2 159.51(12) . . . . ?
C30 C36 C37 C38 -27.7(3) . . . . ?
C30 C35 C34 C33 -2.6(3) . . . . ?
C36 C30 C35 C34 177.70(16) . . . . ?
C36 C30 C31 C32 -174.90(16) . . . . ?
C36 C37 C38 C39 -172.91(16) . . . . ?
C104 C99 C98 S4 -163.97(13) . . . . ?
C104 C99 C98 C97 18.1(3) . . . . ?
C104 C99 C100 C101 0.6(2) . . . . ?
C104 C103 C102 N4 -179.91(15) . . . . ?
C104 C103 C102 C101 -0.2(2) . . . . ?
C72 C73 C74 C75 -1.2(2) . . . . ?
C37 S2 C40 C41 -177.84(13) . . . . ?
C37 S2 C40 C39 -1.52(13) . . . . ?
C65 C66 C67 C68 174.40(16) . . . . ?
C65 C59 C60 C61 -179.13(16) . . . . ?
C65 C59 C64 C63 178.04(16) . . . . ?
C89 C90 C91 C92 1.5(3) . . . . ?
C46 C41 C40 S2 -23.4(2) . . . . ?
C46 C41 C40 C39 161.03(17) . . . . ?
C46 C41 C42 C43 3.2(2) . . . . ?
C46 C45 C44 N2 -175.55(15) . . . . ?
C46 C45 C44 C43 2.4(3) . . . . ?
C66 S3 C69 C68 0.16(13) . . . . ?
C66 S3 C69 C70 179.52(14) . . . . ?
C66 C65 C59 C60 47.6(2) . . . . ?
C66 C65 C59 C64 -131.66(17) . . . . ?
C95 S4 C98 C99 -178.10(14) . . . . ?
C95 S4 C98 C97 0.13(13) . . . . ?
C95 C94 C88 C89 -44.0(2) . . . . ?
C95 C94 C88 C93 135.43(16) . . . . ?
C15 N1 C18 C23 -179.03(15) . . . . ?
C15 N1 C18 C19 -0.5(3) . . . . ?
C15 N1 C29 C24 179.20(15) . . . . ?
C15 N1 C29 C28 -2.8(3) . . . . ?
C15 C14 C13 C12 1.3(3) . . . . ?
C41 C46 C45 C44 0.3(2) . . . . ?
C41 C40 C39 C38 177.97(16) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C70 C75 C74 C73 1.7(2) . . . . ?
C7 C1 C2 C3 -177.72(16) . . . . ?
C7 C1 C6 C5 177.80(16) . . . . ?
C7 C8 C9 C10 -178.32(18) . . . . ?
C71 C70 C75 C74 -0.4(2) . . . . ?
C71 C70 C69 S3 -153.16(13) . . . . ?
C71 C70 C69 C68 26.1(2) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C1 C7 C8 S1 -168.44(13) . . . . ?
C1 C7 C8 C9 9.1(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C40 S2 C37 C36 174.46(14) . . . . ?
C40 S2 C37 C38 0.63(14) . . . . ?
C40 C41 C42 C43 -173.63(15) . . . . ?
C40 C39 C38 C37 -1.6(2) . . . . ?
C98 S4 C95 C94 173.75(13) . . . . ?
C98 S4 C95 C96 -0.07(13) . . . . ?
C98 C99 C104 C103 179.38(15) . . . . ?
C98 C99 C100 C101 179.64(15) . . . . ?
C98 C97 C96 C95 0.1(2) . . . . ?
C59 C65 C66 S3 -169.44(12) . . . . ?
C59 C65 C66 C67 17.0(3) . . . . ?
C59 C60 C61 C62 1.3(3) . . . . ?
C59 C64 C63 C62 0.9(3) . . . . ?
C12 C11 C10 C9 174.40(16) . . . . ?
C12 C17 C16 C15 0.9(3) . . . . ?
C100 C99 C104 C103 -1.6(2) . . . . ?
C100 C99 C98 S4 17.0(2) . . . . ?
C100 C99 C98 C97 -160.88(17) . . . . ?
C100 C101 C102 N4 178.96(14) . . . . ?
C100 C101 C102 C103 -0.8(2) . . . . ?
C18 N1 C15 C14 127.07(18) . . . . ?
C18 N1 C15 C16 -54.1(2) . . . . ?
C18 N1 C29 C24 -1.17(19) . . . . ?
C18 N1 C29 C28 176.87(17) . . . . ?
C18 C23 C24 C25 -178.81(18) . . . . ?
C18 C23 C24 C29 0.27(18) . . . . ?
C18 C23 C22 C21 0.5(2) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C67 C68 C69 S3 0.02(19) . . . . ?
C67 C68 C69 C70 -179.30(15) . . . . ?
C88 C94 C95 S4 -171.77(12) . . . . ?
C88 C94 C95 C96 0.6(3) . . . . ?
C88 C89 C90 C91 -0.7(3) . . . . ?
C88 C93 C92 C91 -1.3(3) . . . . ?
C45 C46 C41 C40 173.70(15) . . . . ?
C45 C46 C41 C42 -3.1(2) . . . . ?
C45 C44 C43 C42 -2.2(3) . . . . ?
C75 C70 C71 C72 -1.4(2) . . . . ?
C75 C70 C69 S3 26.3(2) . . . . ?
C75 C70 C69 C68 -154.43(17) . . . . ?
C42 C41 C40 S2 153.36(13) . . . . ?
C42 C41 C40 C39 -22.2(3) . . . . ?
C13 C12 C11 S1 -170.28(13) . . . . ?
C13 C12 C11 C10 13.3(3) . . . . ?
C13 C12 C17 C16 -1.6(3) . . . . ?
C102 N4 C116 C111 178.39(15) . . . . ?
C102 N4 C116 C115 -3.0(3) . . . . ?
C102 N4 C105 C110 -177.92(15) . . . . ?
C102 N4 C105 C106 -1.6(3) . . . . ?
C102 C101 C100 C99 0.6(2) . . . . ?
C96 C97 C98 S4 -0.15(19) . . . . ?
C96 C97 C98 C99 177.94(15) . . . . ?
C11 S1 C8 C7 177.60(13) . . . . ?
C11 S1 C8 C9 -0.56(14) . . . . ?
C11 C12 C13 C14 -178.17(15) . . . . ?
C11 C12 C17 C16 177.02(16) . . . . ?
C11 C10 C9 C8 2.0(2) . . . . ?
C69 S3 C66 C65 -174.89(14) . . . . ?
C69 S3 C66 C67 -0.29(13) . . . . ?
C69 C68 C67 C66 -0.2(2) . . . . ?
C69 C70 C71 C72 178.11(15) . . . . ?
C69 C70 C75 C74 -179.92(15) . . . . ?
C47 N2 C44 C45 -119.66(19) . . . . ?
C47 N2 C44 C43 62.4(2) . . . . ?
C47 N2 C58 C53 0.67(19) . . . . ?
C47 N2 C58 C57 -176.92(18) . . . . ?
C47 C48 C49 C50 -0.5(3) . . . . ?
C23 C18 C19 C20 0.4(2) . . . . ?
C23 C24 C29 N1 0.54(18) . . . . ?
C23 C24 C29 C28 -177.66(15) . . . . ?
C23 C22 C21 C20 -0.4(3) . . . . ?
C33 C32 C31 C30 -3.2(3) . . . . ?
C19 C18 C23 C24 -179.61(15) . . . . ?
C19 C18 C23 C22 -0.6(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C44 N2 C47 C52 -175.66(15) . . . . ?
C44 N2 C47 C48 5.5(3) . . . . ?
C44 N2 C58 C53 175.08(15) . . . . ?
C44 N2 C58 C57 -2.5(3) . . . . ?
C25 C24 C29 N1 179.79(15) . . . . ?
C25 C24 C29 C28 1.6(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C24 C23 C22 C21 179.27(17) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C24 C29 C28 C27 -1.5(3) . . . . ?
C74 C73 C72 C71 -0.6(2) . . . . ?
C22 C23 C24 C25 2.3(3) . . . . ?
C22 C23 C24 C29 -178.59(18) . . . . ?
C8 S1 C11 C12 -175.39(14) . . . . ?
C8 S1 C11 C10 1.64(14) . . . . ?
C8 C7 C1 C2 -34.4(3) . . . . ?
C8 C7 C1 C6 147.78(16) . . . . ?
C17 C12 C13 C14 0.5(2) . . . . ?
C17 C12 C11 S1 11.1(2) . . . . ?
C17 C12 C11 C10 -165.34(17) . . . . ?
C53 C58 C57 C56 -0.2(3) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C52 C47 C48 C49 -0.2(2) . . . . ?
C52 C53 C58 N2 0.26(19) . . . . ?
C52 C53 C58 C57 178.04(16) . . . . ?
C52 C53 C54 C55 -176.97(18) . . . . ?
C52 C51 C50 C49 0.7(3) . . . . ?
C111 C116 C115 C114 0.0(3) . . . . ?
C111 C110 C109 C108 175.50(18) . . . . ?
C111 C112 C113 C114 0.4(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C48 C47 C52 C53 -179.59(15) . . . . ?
C48 C47 C52 C51 1.2(2) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C116 N4 C102 C101 128.54(18) . . . . ?
C116 N4 C102 C103 -51.7(2) . . . . ?
C116 N4 C105 C110 -0.20(19) . . . . ?
C116 N4 C105 C106 176.09(17) . . . . ?
C116 C111 C110 C105 0.73(19) . . . . ?
C116 C111 C110 C109 -176.31(18) . . . . ?
C116 C111 C112 C113 -1.0(3) . . . . ?
C116 C115 C114 C113 -0.6(3) . . . . ?
C76 N3 C73 C72 130.50(18) . . . . ?
C76 N3 C73 C74 -49.6(2) . . . . ?
C76 N3 C87 C86 178.39(17) . . . . ?
C76 N3 C87 C82 0.12(19) . . . . ?
C76 C81 C82 C87 1.56(19) . . . . ?
C76 C81 C82 C83 -176.89(19) . . . . ?
C76 C81 C80 C79 0.7(3) . . . . ?
C76 C77 C78 C79 0.2(3) . . . . ?
C58 N2 C47 C52 -1.36(19) . . . . ?
C58 N2 C47 C48 179.83(17) . . . . ?
C58 N2 C44 C45 66.9(2) . . . . ?
C58 N2 C44 C43 -111.03(19) . . . . ?
C58 C53 C52 C47 -1.07(18) . . . . ?
C58 C53 C52 C51 177.97(18) . . . . ?
C58 C53 C54 C55 -0.3(3) . . . . ?
C58 C57 C56 C55 -0.3(3) . . . . ?
C87 N3 C73 C72 -51.6(2) . . . . ?
C87 N3 C73 C74 128.28(18) . . . . ?
C87 N3 C76 C81 0.88(19) . . . . ?
C87 N3 C76 C77 177.84(17) . . . . ?
C87 C86 C85 C84 0.3(3) . . . . ?
C87 C82 C83 C84 0.1(3) . . . . ?
C32 C33 C34 C35 1.9(3) . . . . ?
C29 N1 C15 C14 -53.4(2) . . . . ?
C29 N1 C15 C16 125.48(18) . . . . ?
C29 N1 C18 C23 1.34(18) . . . . ?
C29 N1 C18 C19 179.83(17) . . . . ?
C29 C28 C27 C26 0.7(3) . . . . ?
C16 C15 C14 C13 -2.1(3) . . . . ?
C35 C30 C36 O2 -56.7(2) . . . . ?
C35 C30 C36 C37 123.31(18) . . . . ?
C35 C30 C31 C32 2.5(3) . . . . ?
C105 N4 C102 C101 -54.1(2) . . . . ?
C105 N4 C102 C103 125.62(18) . . . . ?
C105 N4 C116 C111 0.67(19) . . . . ?
C105 N4 C116 C115 179.33(17) . . . . ?
C105 C110 C109 C108 -1.3(3) . . . . ?
C86 C87 C82 C81 -179.47(15) . . . . ?
C86 C87 C82 C83 -0.8(3) . . . . ?
C86 C85 C84 C83 -0.9(3) . . . . ?
C110 C111 C116 N4 -0.86(19) . . . . ?
C110 C111 C116 C115 -179.64(15) . . . . ?
C110 C111 C112 C113 179.66(18) . . . . ?
C110 C105 C106 C107 0.3(3) . . . . ?
C110 C109 C108 C107 1.0(3) . . . . ?
C31 C30 C36 O2 120.72(19) . . . . ?
C31 C30 C36 C37 -59.3(2) . . . . ?
C31 C30 C35 C34 0.3(3) . . . . ?
C112 C111 C116 N4 179.62(15) . . . . ?
C112 C111 C116 C115 0.8(3) . . . . ?
C112 C111 C110 C105 -179.86(19) . . . . ?
C112 C111 C110 C109 3.1(3) . . . . ?
C112 C113 C114 C115 0.5(3) . . . . ?
C90 C89 C88 C94 178.37(16) . . . . ?
C90 C89 C88 C93 -1.0(2) . . . . ?
C90 C91 C92 C93 -0.5(3) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C34 C33 C32 C31 1.0(3) . . . . ?
C54 C53 C52 C47 175.85(18) . . . . ?
C54 C53 C52 C51 -5.1(3) . . . . ?
C54 C53 C58 N2 -177.22(15) . . . . ?
C54 C53 C58 C57 0.6(3) . . . . ?
C54 C55 C56 C57 0.5(3) . . . . ?
C60 C59 C64 C63 -1.2(3) . . . . ?
C81 C76 C77 C78 -0.4(3) . . . . ?
C81 C82 C83 C84 178.43(18) . . . . ?
C81 C80 C79 C78 -0.8(3) . . . . ?
C82 C87 C86 C85 0.5(3) . . . . ?
C82 C81 C80 C79 178.90(18) . . . . ?
C82 C83 C84 C85 0.7(3) . . . . ?
C64 C59 C60 C61 0.2(3) . . . . ?
C26 C25 C24 C23 178.22(18) . . . . ?
C26 C25 C24 C29 -0.8(2) . . . . ?
C77 C76 C81 C82 -178.73(16) . . . . ?
C77 C76 C81 C80 -0.1(3) . . . . ?
C50 C51 C52 C47 -1.4(2) . . . . ?
C50 C51 C52 C53 179.64(17) . . . . ?
C108 C107 C106 C105 -0.6(3) . . . . ?
C63 C62 C61 C60 -1.6(3) . . . . ?
C106 C105 C110 C111 -176.94(16) . . . . ?
C106 C105 C110 C109 0.6(3) . . . . ?
C106 C107 C108 C109 -0.1(3) . . . . ?
C80 C81 C82 C87 -176.82(18) . . . . ?
C80 C81 C82 C83 4.7(3) . . . . ?
C80 C79 C78 C77 0.4(3) . . . . ?
C61 C62 C63 C64 0.5(3) . . . . ?
C92 C93 C88 C94 -177.44(16) . . . . ?
C92 C93 C88 C89 2.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
