# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_se190540
_database_code_depnum_ccdc_archive 'CCDC 1943009'
loop_
_audit_author_name
_audit_author_address
'Andreas Decken'
;University of New Brunswick
Canada
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H21 N O2 S2'
_chemical_formula_sum            'C31 H21 N O2 S2'
_exptl_crystal_recrystallization_method CH2Cl2/MeOH
_chemical_melting_point          ?

_exptl_crystal_description       Parallelpiped
_exptl_crystal_colour            Yellow

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         503.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   32.295(4)
_cell_length_b                   10.4015(11)
_cell_length_c                   30.021(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.706(3)
_cell_angle_gamma                90.00
_cell_volume                     9838(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8259
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.09
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4192
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8660
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
Crystal decay was monitored by repeating the initial 50 frames
at the end of the data collection and analyzing duplicate
reflections
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              K760
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART1000/P4'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32999
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.678
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11006
_reflns_number_gt                9185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+7.5071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11006
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.29237(4) 0.26889(13) 0.44649(4) 0.0334(3) Uani 1 1 d . . . . .
O1 O 0.22863(4) 0.34032(11) 0.46019(4) 0.0378(3) Uani 1 1 d . . . . .
O2 O 0.34253(4) 0.14236(12) 0.42348(4) 0.0407(3) Uani 1 1 d . . . . .
S1 S 0.21346(2) -0.15477(4) 0.44191(2) 0.03330(9) Uani 1 1 d . . . . .
S2 S 0.20073(2) 0.06716(4) 0.31008(2) 0.02998(9) Uani 1 1 d . . . . .
C1 C 0.24911(5) 0.26177(15) 0.44426(5) 0.0304(3) Uani 1 1 d . . . . .
C2 C 0.23366(5) 0.13930(15) 0.41888(5) 0.0278(3) Uani 1 1 d . . . . .
C3 C 0.26722(5) 0.08317(15) 0.40651(5) 0.0274(3) Uani 1 1 d . . . . .
C4 C 0.30611(5) 0.16304(16) 0.42570(5) 0.0313(3) Uani 1 1 d . . . . .
C5 C 0.18926(5) 0.09835(15) 0.41319(5) 0.0285(3) Uani 1 1 d . . . . .
C6 C 0.15640(5) 0.18768(17) 0.40116(5) 0.0350(4) Uani 1 1 d . . . . .
H6 H 0.163000 0.274889 0.396370 0.042 Uiso 1 1 calc R U . . .
C7 C 0.11418(5) 0.15120(19) 0.39606(6) 0.0420(4) Uani 1 1 d . . . . .
H7 H 0.092390 0.213793 0.388065 0.050 Uiso 1 1 calc R U . . .
C8 C 0.10359(5) 0.0248(2) 0.40249(6) 0.0421(4) Uani 1 1 d . . . . .
H8 H 0.074622 0.000791 0.398375 0.051 Uiso 1 1 calc R U . . .
C9 C 0.13549(5) -0.06775(17) 0.41507(5) 0.0337(3) Uani 1 1 d . . . . .
C10 C 0.13159(5) -0.20216(18) 0.42654(5) 0.0364(4) Uani 1 1 d . . . . .
C11 C 0.09483(6) -0.2765(2) 0.42405(7) 0.0502(5) Uani 1 1 d . . . . .
H11 H 0.067578 -0.240264 0.412519 0.060 Uiso 1 1 calc R U . . .
C12 C 0.09870(7) -0.4029(2) 0.43853(7) 0.0598(6) Uani 1 1 d . . . . .
H12 H 0.073879 -0.453437 0.436725 0.072 Uiso 1 1 calc R U . . .
C13 C 0.13837(8) -0.4575(2) 0.45574(7) 0.0559(5) Uani 1 1 d . . . . .
H13 H 0.140171 -0.544204 0.465973 0.067 Uiso 1 1 calc R U . . .
C14 C 0.17515(6) -0.38738(18) 0.45814(6) 0.0439(4) Uani 1 1 d . . . . .
H14 H 0.202243 -0.424752 0.469597 0.053 Uiso 1 1 calc R U . . .
C15 C 0.17127(5) -0.25971(16) 0.44318(5) 0.0350(4) Uani 1 1 d . . . . .
C16 C 0.17830(5) -0.02923(15) 0.42085(5) 0.0289(3) Uani 1 1 d . . . . .
C17 C 0.26939(5) -0.02816(15) 0.37688(5) 0.0273(3) Uani 1 1 d . . . . .
C18 C 0.30085(5) -0.12178(16) 0.38902(5) 0.0325(3) Uani 1 1 d . . . . .
H18 H 0.321344 -0.113315 0.416887 0.039 Uiso 1 1 calc R U . . .
C19 C 0.30271(5) -0.22748(16) 0.36095(6) 0.0346(3) Uani 1 1 d . . . . .
H19 H 0.323982 -0.290978 0.370323 0.042 Uiso 1 1 calc R U . . .
C20 C 0.27401(5) -0.24102(15) 0.31969(5) 0.0322(3) Uani 1 1 d . . . . .
H20 H 0.275323 -0.314015 0.301032 0.039 Uiso 1 1 calc R U . . .
C21 C 0.24304(5) -0.14684(14) 0.30552(5) 0.0270(3) Uani 1 1 d . . . . .
C22 C 0.21227(5) -0.13673(14) 0.26237(5) 0.0270(3) Uani 1 1 d . . . . .
C23 C 0.20574(5) -0.21939(16) 0.22457(5) 0.0317(3) Uani 1 1 d . . . . .
H23 H 0.221977 -0.295877 0.225458 0.038 Uiso 1 1 calc R U . . .
C24 C 0.17532(5) -0.18801(17) 0.18596(5) 0.0361(4) Uani 1 1 d . . . . .
H24 H 0.170804 -0.243482 0.160208 0.043 Uiso 1 1 calc R U . . .
C25 C 0.15124(5) -0.07656(17) 0.18427(5) 0.0360(4) Uani 1 1 d . . . . .
H25 H 0.130479 -0.057365 0.157387 0.043 Uiso 1 1 calc R U . . .
C26 C 0.15697(5) 0.00698(16) 0.22105(5) 0.0326(3) Uani 1 1 d . . . . .
H26 H 0.140418 0.082912 0.219896 0.039 Uiso 1 1 calc R U . . .
C27 C 0.18792(5) -0.02426(15) 0.25993(5) 0.0276(3) Uani 1 1 d . . . . .
C28 C 0.24066(4) -0.04197(14) 0.33452(5) 0.0255(3) Uani 1 1 d . . . . .
C29 C 0.31966(6) 0.37198(17) 0.46973(5) 0.0375(4) Uani 1 1 d . . . . .
H29A H 0.345846 0.333583 0.488397 0.045 Uiso 1 1 calc R U . . .
H29B H 0.304781 0.417043 0.490696 0.045 Uiso 1 1 calc R U . . .
C30 C 0.33167(6) 0.46817(18) 0.43755(6) 0.0441(4) Uani 1 1 d . . . . .
H30A H 0.305593 0.502036 0.417209 0.053 Uiso 1 1 calc R U . . .
H30B H 0.348707 0.424947 0.418269 0.053 Uiso 1 1 calc R U . . .
C31 C 0.35693(6) 0.57881(17) 0.46271(6) 0.0402(4) Uani 1 1 d . . . . .
H31A H 0.338768 0.629429 0.478281 0.060 Uiso 1 1 calc R U . . .
H31B H 0.367223 0.633576 0.440878 0.060 Uiso 1 1 calc R U . . .
H31C H 0.381151 0.545078 0.485256 0.060 Uiso 1 1 calc R U . . .
N2 N 0.06099(4) 0.69140(12) 0.05157(4) 0.0295(3) Uani 1 1 d . . . . .
O3 O 0.05846(4) 0.48210(11) 0.02610(4) 0.0398(3) Uani 1 1 d . . . . .
O4 O 0.06653(4) 0.86670(10) 0.09948(4) 0.0390(3) Uani 1 1 d . . . . .
S3 S -0.00552(2) 0.48018(4) 0.16953(2) 0.03347(10) Uani 1 1 d . . . . .
S4 S 0.13671(2) 0.49698(4) 0.20251(2) 0.02762(9) Uani 1 1 d . . . . .
C41 C 0.06048(5) 0.55866(15) 0.05653(5) 0.0288(3) Uani 1 1 d . . . . .
C42 C 0.06184(5) 0.53274(14) 0.10656(5) 0.0257(3) Uani 1 1 d . . . . .
C43 C 0.06521(4) 0.64669(13) 0.12833(5) 0.0262(3) Uani 1 1 d . . . . .
C44 C 0.06441(5) 0.75139(14) 0.09326(5) 0.0290(3) Uani 1 1 d . . . . .
C45 C 0.05666(4) 0.40137(13) 0.12228(5) 0.0247(3) Uani 1 1 d . . . . .
C46 C 0.07874(5) 0.29939(14) 0.10802(5) 0.0287(3) Uani 1 1 d . . . . .
H46 H 0.098406 0.316630 0.089444 0.034 Uiso 1 1 calc R U . . .
C47 C 0.07256(5) 0.17303(15) 0.12042(5) 0.0311(3) Uani 1 1 d . . . . .
H47 H 0.088782 0.105924 0.111180 0.037 Uiso 1 1 calc R U . . .
C48 C 0.04296(5) 0.14411(14) 0.14614(5) 0.0289(3) Uani 1 1 d . . . . .
H48 H 0.038683 0.057529 0.154138 0.035 Uiso 1 1 calc R U . . .
C49 C 0.01951(4) 0.24286(14) 0.16019(5) 0.0246(3) Uani 1 1 d . . . . .
C50 C -0.01504(4) 0.23345(14) 0.18417(5) 0.0257(3) Uani 1 1 d . . . . .
C51 C -0.03355(5) 0.12445(15) 0.19879(5) 0.0296(3) Uani 1 1 d . . . . .
H51 H -0.022745 0.041434 0.194614 0.035 Uiso 1 1 calc R U . . .
C52 C -0.06769(5) 0.13772(16) 0.21939(6) 0.0352(3) Uani 1 1 d . . . . .
H52 H -0.080579 0.063489 0.228871 0.042 Uiso 1 1 calc R U . . .
C53 C -0.08328(6) 0.25956(17) 0.22632(6) 0.0413(4) Uani 1 1 d . . . . .
H53 H -0.106614 0.267407 0.240653 0.050 Uiso 1 1 calc R U . . .
C54 C -0.06524(6) 0.36872(16) 0.21262(6) 0.0403(4) Uani 1 1 d . . . . .
H54 H -0.075573 0.451589 0.217868 0.048 Uiso 1 1 calc R U . . .
C55 C -0.03159(5) 0.35491(14) 0.19095(5) 0.0305(3) Uani 1 1 d . . . . .
C56 C 0.02723(4) 0.37118(13) 0.14919(5) 0.0249(3) Uani 1 1 d . . . . .
C57 C 0.07146(5) 0.68046(14) 0.17687(5) 0.0265(3) Uani 1 1 d . . . . .
C58 C 0.04755(5) 0.77913(14) 0.19045(6) 0.0315(3) Uani 1 1 d . . . . .
H58 H 0.026155 0.820387 0.168272 0.038 Uiso 1 1 calc R U . . .
C59 C 0.05449(5) 0.81813(15) 0.23589(6) 0.0347(3) Uani 1 1 d . . . . .
H59 H 0.036981 0.882831 0.244445 0.042 Uiso 1 1 calc R U . . .
C60 C 0.08642(5) 0.76406(15) 0.26857(5) 0.0330(3) Uani 1 1 d . . . . .
H60 H 0.091528 0.793415 0.299265 0.040 Uiso 1 1 calc R U . . .
C61 C 0.11132(5) 0.66553(14) 0.25630(5) 0.0268(3) Uani 1 1 d . . . . .
C62 C 0.14664(5) 0.59687(15) 0.28481(5) 0.0276(3) Uani 1 1 d . . . . .
C63 C 0.16489(5) 0.61230(17) 0.33130(5) 0.0361(4) Uani 1 1 d . . . . .
H63 H 0.154266 0.675672 0.348657 0.043 Uiso 1 1 calc R U . . .
C64 C 0.19840(6) 0.53497(19) 0.35177(6) 0.0423(4) Uani 1 1 d . . . . .
H64 H 0.210956 0.546108 0.383251 0.051 Uiso 1 1 calc R U . . .
C65 C 0.21409(6) 0.44054(19) 0.32682(6) 0.0406(4) Uani 1 1 d . . . . .
H65 H 0.237056 0.387793 0.341554 0.049 Uiso 1 1 calc R U . . .
C66 C 0.19651(5) 0.42295(16) 0.28075(5) 0.0335(3) Uani 1 1 d . . . . .
H66 H 0.206987 0.358368 0.263747 0.040 Uiso 1 1 calc R U . . .
C67 C 0.16310(5) 0.50243(14) 0.26009(5) 0.0271(3) Uani 1 1 d . . . . .
C68 C 0.10272(4) 0.62185(13) 0.21069(5) 0.0250(3) Uani 1 1 d . . . . .
C69 C 0.05995(5) 0.75826(16) 0.00858(5) 0.0355(4) Uani 1 1 d . . . . .
H69A H 0.078751 0.713034 -0.008240 0.043 Uiso 1 1 calc R U . . .
H69B H 0.071091 0.846499 0.015213 0.043 Uiso 1 1 calc R U . . .
C70 C 0.01545(6) 0.76554(19) -0.02142(6) 0.0434(4) Uani 1 1 d . . . . .
H70A H 0.016073 0.820009 -0.048309 0.052 Uiso 1 1 calc R U . . .
H70B H 0.006395 0.678234 -0.032621 0.052 Uiso 1 1 calc R U . . .
C71 C -0.01675(7) 0.8199(2) 0.00331(8) 0.0609(6) Uani 1 1 d . . . . .
H71A H -0.021226 0.758736 0.026637 0.091 Uiso 1 1 calc R U . . .
H71B H -0.043668 0.834723 -0.018595 0.091 Uiso 1 1 calc R U . . .
H71C H -0.006209 0.901365 0.017895 0.091 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
N1 C1 1.386(2) . ?
N1 C4 1.386(2) . ?
N1 C29 1.464(2) . ?
O1 C1 1.2137(19) . ?
O2 C4 1.2118(19) . ?
S1 C15 1.7528(17) . ?
S1 C16 1.7546(16) . ?
S2 C27 1.7517(15) . ?
S2 C28 1.7531(15) . ?
C1 C2 1.512(2) . ?
C2 C3 1.353(2) . ?
C2 C5 1.469(2) . ?
C3 C17 1.471(2) . ?
C3 C4 1.510(2) . ?
C5 C6 1.397(2) . ?
C5 C16 1.405(2) . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(2) . ?
C8 H8 0.9500 . ?
C9 C16 1.413(2) . ?
C9 C10 1.452(3) . ?
C10 C15 1.403(2) . ?
C10 C11 1.405(2) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 H14 0.9500 . ?
C17 C18 1.397(2) . ?
C17 C28 1.407(2) . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(2) . ?
C20 H20 0.9500 . ?
C21 C28 1.408(2) . ?
C21 C22 1.453(2) . ?
C22 C23 1.402(2) . ?
C22 C27 1.402(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(2) . ?
C26 H26 0.9500 . ?
C29 C30 1.500(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.513(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N2 C44 1.381(2) . ?
N2 C41 1.3891(19) . ?
N2 C69 1.4599(19) . ?
O3 C41 1.2029(18) . ?
O4 C44 1.2134(18) . ?
S3 C55 1.7488(16) . ?
S3 C56 1.7496(14) . ?
S4 C67 1.7522(15) . ?
S4 C68 1.7524(14) . ?
C41 C42 1.517(2) . ?
C42 C43 1.346(2) . ?
C42 C45 1.467(2) . ?
C43 C57 1.469(2) . ?
C43 C44 1.511(2) . ?
C45 C46 1.397(2) . ?
C45 C56 1.412(2) . ?
C46 C47 1.392(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(2) . ?
C48 H48 0.9500 . ?
C49 C56 1.410(2) . ?
C49 C50 1.458(2) . ?
C50 C51 1.397(2) . ?
C50 C55 1.404(2) . ?
C51 C52 1.385(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.396(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(2) . ?
C54 H54 0.9500 . ?
C57 C58 1.398(2) . ?
C57 C68 1.404(2) . ?
C58 C59 1.393(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.401(2) . ?
C60 H60 0.9500 . ?
C61 C68 1.411(2) . ?
C61 C62 1.454(2) . ?
C62 C63 1.400(2) . ?
C62 C67 1.404(2) . ?
C63 C64 1.379(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.396(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.392(2) . ?
C66 H66 0.9500 . ?
C69 C70 1.521(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.514(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 110.81(13) . . ?
C1 N1 C29 123.85(14) . . ?
C4 N1 C29 125.27(14) . . ?
C15 S1 C16 91.53(8) . . ?
C27 S2 C28 91.21(7) . . ?
O1 C1 N1 125.18(15) . . ?
O1 C1 C2 128.15(15) . . ?
N1 C1 C2 106.67(13) . . ?
C3 C2 C5 131.55(14) . . ?
C3 C2 C1 107.83(13) . . ?
C5 C2 C1 120.56(13) . . ?
C2 C3 C17 130.76(14) . . ?
C2 C3 C4 107.89(13) . . ?
C17 C3 C4 121.16(13) . . ?
O2 C4 N1 125.22(15) . . ?
O2 C4 C3 128.10(15) . . ?
N1 C4 C3 106.67(13) . . ?
C6 C5 C16 117.76(14) . . ?
C6 C5 C2 120.25(15) . . ?
C16 C5 C2 121.96(14) . . ?
C7 C6 C5 121.17(17) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 120.71(16) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.13(16) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C16 118.68(16) . . ?
C8 C9 C10 129.01(15) . . ?
C16 C9 C10 112.17(15) . . ?
C15 C10 C11 118.61(17) . . ?
C15 C10 C9 112.04(14) . . ?
C11 C10 C9 129.33(17) . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.14(19) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 117.98(19) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C10 122.00(16) . . ?
C14 C15 S1 125.67(14) . . ?
C10 C15 S1 112.33(13) . . ?
C5 C16 C9 121.51(15) . . ?
C5 C16 S1 126.53(12) . . ?
C9 C16 S1 111.81(12) . . ?
C18 C17 C28 117.50(14) . . ?
C18 C17 C3 121.32(13) . . ?
C28 C17 C3 121.15(13) . . ?
C19 C18 C17 121.18(14) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.84(15) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.70(14) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C28 119.17(14) . . ?
C20 C21 C22 128.71(14) . . ?
C28 C21 C22 112.06(13) . . ?
C23 C22 C27 119.10(14) . . ?
C23 C22 C21 128.97(14) . . ?
C27 C22 C21 111.88(13) . . ?
C24 C23 C22 119.08(15) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 121.05(15) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.21(15) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 117.74(15) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C26 C27 C22 121.82(14) . . ?
C26 C27 S2 125.58(12) . . ?
C22 C27 S2 112.60(11) . . ?
C17 C28 C21 121.54(13) . . ?
C17 C28 S2 126.18(11) . . ?
C21 C28 S2 112.21(11) . . ?
N1 C29 C30 113.30(13) . . ?
N1 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N1 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 111.92(14) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C44 N2 C41 110.64(12) . . ?
C44 N2 C69 124.58(13) . . ?
C41 N2 C69 124.73(13) . . ?
C55 S3 C56 91.28(7) . . ?
C67 S4 C68 91.23(7) . . ?
O3 C41 N2 125.21(14) . . ?
O3 C41 C42 128.26(14) . . ?
N2 C41 C42 106.52(12) . . ?
C43 C42 C45 131.81(13) . . ?
C43 C42 C41 107.80(13) . . ?
C45 C42 C41 120.23(12) . . ?
C42 C43 C57 132.12(13) . . ?
C42 C43 C44 108.02(13) . . ?
C57 C43 C44 119.76(12) . . ?
O4 C44 N2 125.21(14) . . ?
O4 C44 C43 127.84(14) . . ?
N2 C44 C43 106.94(12) . . ?
C46 C45 C56 117.37(13) . . ?
C46 C45 C42 120.45(13) . . ?
C56 C45 C42 122.01(13) . . ?
C47 C46 C45 121.48(14) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 120.68(14) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.67(14) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C56 119.34(13) . . ?
C48 C49 C50 128.69(13) . . ?
C56 C49 C50 111.91(12) . . ?
C51 C50 C55 118.82(13) . . ?
C51 C50 C49 129.53(13) . . ?
C55 C50 C49 111.60(13) . . ?
C52 C51 C50 119.82(14) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 120.38(15) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.86(15) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 118.62(15) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C54 C55 C50 121.47(14) . . ?
C54 C55 S3 125.71(12) . . ?
C50 C55 S3 112.82(11) . . ?
C49 C56 C45 121.37(13) . . ?
C49 C56 S3 112.32(11) . . ?
C45 C56 S3 126.19(11) . . ?
C58 C57 C68 117.60(14) . . ?
C58 C57 C43 120.05(14) . . ?
C68 C57 C43 122.25(13) . . ?
C59 C58 C57 121.27(15) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C60 C59 C58 120.84(14) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 119.63(14) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C68 119.26(14) . . ?
C60 C61 C62 128.75(14) . . ?
C68 C61 C62 111.99(13) . . ?
C63 C62 C67 118.79(14) . . ?
C63 C62 C61 129.37(14) . . ?
C67 C62 C61 111.83(13) . . ?
C64 C63 C62 119.63(15) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 120.85(15) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 120.70(16) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 118.25(15) . . ?
C65 C66 H66 120.9 . . ?
C67 C66 H66 120.9 . . ?
C66 C67 C62 121.76(14) . . ?
C66 C67 S4 125.57(12) . . ?
C62 C67 S4 112.66(11) . . ?
C57 C68 C61 121.25(13) . . ?
C57 C68 S4 126.40(11) . . ?
C61 C68 S4 112.27(11) . . ?
N2 C69 C70 112.49(13) . . ?
N2 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
N2 C69 H69B 109.1 . . ?
C70 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C71 C70 C69 112.93(15) . . ?
C71 C70 H70A 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C71 C70 H70B 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.044

