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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_153B4_a
_database_code_depnum_ccdc_archive 'CCDC 1981662'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Advanced Light Source, Lawrence Berkeley National Labs
United States of America
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        'AQM Dimer 5'
_chemical_name_common            'AQM pyrazinophane 5'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28 N4 S8'
_chemical_formula_weight         869.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0076 0.0040
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
S S 0.1431 0.1480
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.4592(7)
_cell_length_b                   12.9511(8)
_cell_length_c                   16.7818(11)
_cell_angle_alpha                67.616(4)
_cell_angle_beta                 88.901(4)
_cell_angle_gamma                64.349(4)
_cell_volume                     2044.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9376
_cell_measurement_theta_min      2.3755
_cell_measurement_theta_max      25.5457

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source Beamline 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            13020
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         25.602
_diffrn_reflns_theta_full        25.602
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5856
_reflns_number_gt                4428
_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 APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were found
 in the difference map then constrained and refined using a riding model.
 Geometrical and displacement restraints were used to model the disordered ring.
;
_vrf_THETM01_153B4_a             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The diffraction pattern was streaked in one direction such that by 0.9
 Angstroms the spots were overlapping. The data was cut at this point to avoid
 errors in the intensity caused by the overlapped of spots. 
;
_vrf_PLAT230_153B4_a             
;
PROBLEM: Hirshfeld Test Diff for    C38      --C39      .       10.0 s.u.  
RESPONSE: The ring disorder in the ring containing C38 is so slight that it
 could not be modelled, however this disorder displace a low percentage of
 a sulphur atoms electron density close to C38 making it extend in than
 direction which is not consistant with C39
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+5.0649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_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         5856
_refine_ls_number_parameters     542
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_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 0.6012(4) 0.5520(4) 0.3399(2) 0.0257(9) Uani 1 1 d . . . . .
C1 C 0.5383(4) 0.4829(4) 0.3753(3) 0.0254(10) Uani 1 1 d . . . . .
N2 N 0.3607(4) 0.6203(4) 0.2577(2) 0.0256(9) Uani 1 1 d . . . . .
C2 C 0.4264(4) 0.5079(4) 0.3227(3) 0.0251(10) Uani 1 1 d . . . . .
N3 N 0.6215(4) 0.3423(4) 0.2492(2) 0.0246(9) Uani 1 1 d . . . . .
C3 C 0.4142(4) 0.6995(4) 0.2308(3) 0.0246(10) Uani 1 1 d . . . . .
N4 N 0.5927(4) 0.5644(4) 0.1259(2) 0.0240(9) Uani 1 1 d . . . . .
C4 C 0.5476(4) 0.6523(4) 0.2640(3) 0.0245(10) Uani 1 1 d . . . . .
C5 C 0.5070(4) 0.4244(4) 0.1954(3) 0.0235(10) Uani 1 1 d . . . . .
C6 C 0.5015(4) 0.5274(4) 0.1210(3) 0.0239(10) Uani 1 1 d . . . . .
C7 C 0.6945(4) 0.4953(4) 0.1907(3) 0.0237(10) Uani 1 1 d . . . . .
C8 C 0.7222(4) 0.3703(4) 0.2434(3) 0.0245(10) Uani 1 1 d . . . . .
C9 C 0.3915(4) 0.4067(4) 0.3243(3) 0.0243(10) Uani 1 1 d . . . . .
H9A H 0.464948 0.323690 0.363913 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3878(4) 0.4106(4) 0.2281(3) 0.0227(10) Uani 1 1 d . . . . .
H10A H 0.306790 0.486866 0.189453 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6444(5) 0.6896(4) 0.2126(3) 0.0273(11) Uani 1 1 d . . . . .
H11A H 0.597603 0.748527 0.151165 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7590(4) 0.5657(4) 0.2099(3) 0.0237(10) Uani 1 1 d . . . . .
H12A H 0.815329 0.512124 0.269200 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5991(4) 0.3814(4) 0.4611(3) 0.0268(11) Uani 1 1 d D . . . .
S1 S 0.75308(13) 0.34491(13) 0.50611(8) 0.0377(4) Uani 1 1 d D . . . .
C14 C 0.5507(5) 0.3066(5) 0.5190(3) 0.0289(11) Uani 1 1 d D . . . .
H14A H 0.466948 0.312195 0.506797 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6405(5) 0.2206(5) 0.5985(3) 0.0348(12) Uani 1 1 d D . . . .
H15A H 0.623919 0.161464 0.645329 0.042 Uiso 1 1 calc R U . . .
C16 C 0.7513(5) 0.2314(5) 0.6006(3) 0.0381(13) Uani 1 1 d D . . . .
H16A H 0.821240 0.181556 0.649257 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3303(5) 0.8248(5) 0.1635(3) 0.0297(11) Uani 1 1 d . . . . .
S2 S 0.17443(14) 0.85992(13) 0.12341(10) 0.0445(4) Uani 1 1 d . . . . .
C18 C 0.3542(5) 0.9268(4) 0.1244(3) 0.0322(12) Uani 1 1 d . . . . .
H18A H 0.434371 0.926440 0.138313 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2466(6) 1.0319(5) 0.0615(4) 0.0437(14) Uani 1 1 d . . . . .
H19A H 0.247389 1.109334 0.027472 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1423(6) 1.0108(5) 0.0547(4) 0.0493(15) Uani 1 1 d . . . . .
H20A H 0.060967 1.071980 0.016651 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4014(4) 0.6022(4) 0.0442(3) 0.0239(10) Uani 1 1 d . . . . .
S3 S 0.39095(13) 0.74421(12) -0.02907(8) 0.0358(3) Uani 1 1 d . . . . .
C22 C 0.3096(4) 0.5779(5) 0.0143(3) 0.0263(11) Uani 1 1 d . . . . .
H22A H 0.301087 0.503531 0.044422 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2289(5) 0.6752(5) -0.0661(3) 0.0310(11) Uani 1 1 d . . . . .
H23A H 0.159436 0.674286 -0.095288 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2624(5) 0.7692(5) -0.0963(3) 0.0345(12) Uani 1 1 d . . . . .
H24A H 0.219056 0.841981 -0.149449 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8489(5) 0.2697(4) 0.2941(3) 0.0275(11) Uani 1 1 d . . . . .
S4 S 0.85836(13) 0.12830(13) 0.36733(9) 0.0390(4) Uani 1 1 d . . . . .
C26 C 0.9725(5) 0.2624(5) 0.2891(3) 0.0304(11) Uani 1 1 d . . . . .
H26A H 0.988800 0.329394 0.251775 0.036 Uiso 1 1 calc R U . . .
C27 C 1.0720(5) 0.1426(5) 0.3467(3) 0.0382(13) Uani 1 1 d . . . . .
H27A H 1.162929 0.120781 0.352502 0.046 Uiso 1 1 calc R U . . .
C28 C 1.0252(5) 0.0634(5) 0.3919(3) 0.0396(13) Uani 1 1 d . . . . .
H28A H 1.079141 -0.020230 0.433311 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2683(5) 0.4153(5) 0.3587(3) 0.0331(11) Uani 1 1 d D U . . .
S5 S 0.2391(5) 0.2900(4) 0.4033(3) 0.0443(11) Uani 0.523(6) 1 d D U P A 1
C30 C 0.1655(15) 0.5223(15) 0.3598(8) 0.037(3) Uani 0.523(6) 1 d D U P A 1
H30A H 0.164587 0.602037 0.337320 0.044 Uiso 0.523(6) 1 calc R U P A 1
C31 C 0.0613(13) 0.5016(12) 0.3979(9) 0.039(3) Uani 0.523(6) 1 d D U P A 1
H31A H -0.016436 0.564526 0.404159 0.047 Uiso 0.523(6) 1 calc R U P A 1
C32 C 0.0880(11) 0.3817(12) 0.4235(8) 0.040(3) Uani 0.523(6) 1 d D U P A 1
H32A H 0.030104 0.349359 0.450194 0.048 Uiso 0.523(6) 1 calc R U P A 1
S5' S 0.1415(5) 0.5482(5) 0.3562(3) 0.0426(13) Uani 0.477(6) 1 d D U P A 2
C30' C 0.2390(18) 0.3151(16) 0.3948(7) 0.044(4) Uani 0.477(6) 1 d D U P A 2
H30B H 0.297900 0.232099 0.401848 0.052 Uiso 0.477(6) 1 calc R U P A 2
C31' C 0.1132(14) 0.3475(13) 0.4201(10) 0.038(3) Uani 0.477(6) 1 d D U P A 2
H31B H 0.078225 0.290254 0.445613 0.046 Uiso 0.477(6) 1 calc R U P A 2
C32' C 0.0516(14) 0.4692(13) 0.4030(9) 0.039(3) Uani 0.477(6) 1 d D U P A 2
H32B H -0.033748 0.509069 0.415333 0.047 Uiso 0.477(6) 1 calc R U P A 2
C33 C 0.3838(5) 0.2961(5) 0.2277(3) 0.0272(11) Uani 1 1 d . . . . .
S6 S 0.51733(14) 0.14965(13) 0.27218(10) 0.0419(4) Uani 1 1 d . . . . .
C34 C 0.2719(5) 0.2950(4) 0.1930(3) 0.0268(11) Uani 1 1 d . . . . .
H34A H 0.188010 0.365410 0.166574 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3092(5) 0.1673(5) 0.2053(3) 0.0379(13) Uani 1 1 d . . . . .
H35A H 0.250261 0.144502 0.185980 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4331(5) 0.0834(5) 0.2459(4) 0.0397(13) Uani 1 1 d . . . . .
H36A H 0.469804 -0.003616 0.258575 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6952(5) 0.7561(5) 0.2479(3) 0.0303(11) Uani 1 1 d . . . . .
S7 S 0.71159(15) 0.72771(15) 0.35618(10) 0.0477(4) Uani 1 1 d . . . . .
C38 C 0.7400(4) 0.8504(4) 0.1938(3) 0.0184(9) Uani 1 1 d . . . . .
H38A H 0.738945 0.881709 0.132475 0.022 Uiso 1 1 calc R U . . .
C39 C 0.7857(6) 0.8828(5) 0.2578(4) 0.0466(14) Uani 1 1 d . . . . .
H39A H 0.821876 0.940066 0.241146 0.056 Uiso 1 1 calc R U . . .
C40 C 0.7738(5) 0.8276(5) 0.3406(4) 0.0448(14) Uani 1 1 d . . . . .
H40A H 0.798519 0.843673 0.386577 0.054 Uiso 1 1 calc R U . . .
C41 C 0.8438(5) 0.5955(4) 0.1450(3) 0.0270(11) Uani 1 1 d . . . . .
S8 S 0.80943(14) 0.62184(14) 0.03747(9) 0.0401(4) Uani 1 1 d . . . . .
C42 C 0.9559(5) 0.6082(5) 0.1606(3) 0.0354(12) Uani 1 1 d . . . . .
H42A H 0.991405 0.597604 0.215518 0.042 Uiso 1 1 calc R U . . .
C43 C 1.0087(5) 0.6394(5) 0.0821(3) 0.0355(12) Uani 1 1 d . . . . .
H43A H 1.083974 0.653140 0.078958 0.043 Uiso 1 1 calc R U . . .
C44 C 0.9421(5) 0.6475(5) 0.0130(3) 0.0361(12) Uani 1 1 d . . . . .
H44A H 0.966403 0.665579 -0.043309 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
N1 C4 1.329(6) . ?
N1 C1 1.345(6) . ?
C1 C2 1.412(6) . ?
C1 C13 1.446(7) . ?
N2 C2 1.322(6) . ?
N2 C3 1.346(6) . ?
C2 C9 1.518(6) . ?
N3 C5 1.332(6) . ?
N3 C8 1.343(6) . ?
C3 C4 1.409(6) . ?
C3 C17 1.459(7) . ?
N4 C7 1.322(6) . ?
N4 C6 1.340(6) . ?
C4 C11 1.523(7) . ?
C5 C6 1.415(6) . ?
C5 C10 1.519(6) . ?
C6 C21 1.435(6) . ?
C7 C8 1.406(7) . ?
C7 C12 1.515(6) . ?
C8 C25 1.448(7) . ?
C9 C29 1.489(6) . ?
C9 C10 1.598(6) . ?
C9 H9A 1.0000 . ?
C10 C33 1.505(6) . ?
C10 H10A 1.0000 . ?
C11 C37 1.505(6) . ?
C11 C12 1.592(6) . ?
C11 H11A 1.0000 . ?
C12 C41 1.498(6) . ?
C12 H12A 1.0000 . ?
C13 C14 1.385(7) . ?
C13 S1 1.723(5) . ?
S1 C16 1.710(5) . ?
C14 C15 1.418(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.338(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(7) . ?
C17 S2 1.721(5) . ?
S2 C20 1.721(6) . ?
C18 C19 1.411(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.352(8) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.372(6) . ?
C21 S3 1.733(5) . ?
S3 C24 1.708(5) . ?
C22 C23 1.417(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.346(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(7) . ?
C25 S4 1.731(5) . ?
S4 C28 1.705(5) . ?
C26 C27 1.418(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.335(7) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.384(15) . ?
C29 C30' 1.391(16) . ?
C29 S5 1.686(6) . ?
C29 S5' 1.691(6) . ?
S5 C32 1.739(11) . ?
C30 C31 1.422(17) . ?
C30 H30A 0.9500 . ?
C31 C32 1.333(13) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
S5' C32' 1.730(12) . ?
C30' C31' 1.422(17) . ?
C30' H30B 0.9500 . ?
C31' C32' 1.328(13) . ?
C31' H31B 0.9500 . ?
C32' H32B 0.9500 . ?
C33 C34 1.426(7) . ?
C33 S6 1.718(5) . ?
S6 C36 1.698(5) . ?
C34 C35 1.446(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.341(8) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.503(6) . ?
C37 S7 1.708(5) . ?
S7 C40 1.668(6) . ?
C38 C39 1.470(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.334(8) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.405(7) . ?
C41 S8 1.723(5) . ?
S8 C44 1.703(5) . ?
C42 C43 1.429(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.346(7) . ?
C43 H43A 0.9500 . ?
C44 H44A 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
C4 N1 C1 120.4(4) . . ?
N1 C1 C2 117.5(4) . . ?
N1 C1 C13 116.6(4) . . ?
C2 C1 C13 125.6(4) . . ?
C2 N2 C3 120.1(4) . . ?
N2 C2 C1 118.8(4) . . ?
N2 C2 C9 116.5(4) . . ?
C1 C2 C9 123.6(4) . . ?
C5 N3 C8 120.1(4) . . ?
N2 C3 C4 118.0(4) . . ?
N2 C3 C17 116.1(4) . . ?
C4 C3 C17 125.7(4) . . ?
C7 N4 C6 120.9(4) . . ?
N1 C4 C3 118.5(4) . . ?
N1 C4 C11 115.2(4) . . ?
C3 C4 C11 125.1(4) . . ?
N3 C5 C6 118.9(4) . . ?
N3 C5 C10 115.5(4) . . ?
C6 C5 C10 124.7(4) . . ?
N4 C6 C5 116.6(4) . . ?
N4 C6 C21 117.0(4) . . ?
C5 C6 C21 126.1(4) . . ?
N4 C7 C8 118.8(4) . . ?
N4 C7 C12 115.4(4) . . ?
C8 C7 C12 125.1(4) . . ?
N3 C8 C7 117.2(4) . . ?
N3 C8 C25 116.9(4) . . ?
C7 C8 C25 125.9(4) . . ?
C29 C9 C2 114.2(4) . . ?
C29 C9 C10 112.6(4) . . ?
C2 C9 C10 107.8(4) . . ?
C29 C9 H9A 107.3 . . ?
C2 C9 H9A 107.3 . . ?
C10 C9 H9A 107.3 . . ?
C33 C10 C5 113.1(4) . . ?
C33 C10 C9 111.4(4) . . ?
C5 C10 C9 106.8(3) . . ?
C33 C10 H10A 108.5 . . ?
C5 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C37 C11 C4 113.5(4) . . ?
C37 C11 C12 112.7(4) . . ?
C4 C11 C12 107.3(4) . . ?
C37 C11 H11A 107.7 . . ?
C4 C11 H11A 107.7 . . ?
C12 C11 H11A 107.7 . . ?
C41 C12 C7 113.1(4) . . ?
C41 C12 C11 111.7(4) . . ?
C7 C12 C11 107.0(4) . . ?
C41 C12 H12A 108.3 . . ?
C7 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
C14 C13 C1 130.1(4) . . ?
C14 C13 S1 110.7(3) . . ?
C1 C13 S1 119.1(3) . . ?
C16 S1 C13 91.6(2) . . ?
C13 C14 C15 112.2(4) . . ?
C13 C14 H14A 123.9 . . ?
C15 C14 H14A 123.9 . . ?
C16 C15 C14 112.9(5) . . ?
C16 C15 H15A 123.6 . . ?
C14 C15 H15A 123.6 . . ?
C15 C16 S1 112.7(4) . . ?
C15 C16 H16A 123.7 . . ?
S1 C16 H16A 123.7 . . ?
C18 C17 C3 130.2(4) . . ?
C18 C17 S2 111.0(4) . . ?
C3 C17 S2 118.8(4) . . ?
C20 S2 C17 91.6(3) . . ?
C17 C18 C19 112.7(5) . . ?
C17 C18 H18A 123.7 . . ?
C19 C18 H18A 123.7 . . ?
C20 C19 C18 112.8(5) . . ?
C20 C19 H19A 123.6 . . ?
C18 C19 H19A 123.6 . . ?
C19 C20 S2 111.9(4) . . ?
C19 C20 H20A 124.0 . . ?
S2 C20 H20A 124.0 . . ?
C22 C21 C6 130.2(4) . . ?
C22 C21 S3 110.5(3) . . ?
C6 C21 S3 119.2(3) . . ?
C24 S3 C21 91.3(2) . . ?
C21 C22 C23 113.1(4) . . ?
C21 C22 H22A 123.5 . . ?
C23 C22 H22A 123.5 . . ?
C24 C23 C22 112.0(4) . . ?
C24 C23 H23A 124.0 . . ?
C22 C23 H23A 124.0 . . ?
C23 C24 S3 113.1(4) . . ?
C23 C24 H24A 123.5 . . ?
S3 C24 H24A 123.5 . . ?
C26 C25 C8 129.9(4) . . ?
C26 C25 S4 111.0(4) . . ?
C8 C25 S4 118.9(4) . . ?
C28 S4 C25 91.2(3) . . ?
C25 C26 C27 111.7(5) . . ?
C25 C26 H26A 124.2 . . ?
C27 C26 H26A 124.2 . . ?
C28 C27 C26 113.2(5) . . ?
C28 C27 H27A 123.4 . . ?
C26 C27 H27A 123.4 . . ?
C27 C28 S4 112.9(4) . . ?
C27 C28 H28A 123.6 . . ?
S4 C28 H28A 123.6 . . ?
C30 C29 C9 126.1(9) . . ?
C30' C29 C9 124.6(9) . . ?
C30 C29 S5 111.3(8) . . ?
C9 C29 S5 122.6(4) . . ?
C30' C29 S5' 110.0(8) . . ?
C9 C29 S5' 125.4(4) . . ?
C29 S5 C32 91.1(6) . . ?
C29 C30 C31 113.6(14) . . ?
C29 C30 H30A 123.2 . . ?
C31 C30 H30A 123.2 . . ?
C32 C31 C30 110.6(14) . . ?
C32 C31 H31A 124.7 . . ?
C30 C31 H31A 124.7 . . ?
C31 C32 S5 113.5(11) . . ?
C31 C32 H32A 123.2 . . ?
S5 C32 H32A 123.2 . . ?
C29 S5' C32' 91.8(6) . . ?
C29 C30' C31' 114.3(15) . . ?
C29 C30' H30B 122.9 . . ?
C31' C30' H30B 122.9 . . ?
C32' C31' C30' 110.3(15) . . ?
C32' C31' H31B 124.8 . . ?
C30' C31' H31B 124.8 . . ?
C31' C32' S5' 113.7(12) . . ?
C31' C32' H32B 123.2 . . ?
S5' C32' H32B 123.2 . . ?
C34 C33 C10 125.2(4) . . ?
C34 C33 S6 112.7(3) . . ?
C10 C33 S6 122.1(3) . . ?
C36 S6 C33 91.8(3) . . ?
C33 C34 C35 107.7(4) . . ?
C33 C34 H34A 126.1 . . ?
C35 C34 H34A 126.1 . . ?
C36 C35 C34 115.1(5) . . ?
C36 C35 H35A 122.4 . . ?
C34 C35 H35A 122.4 . . ?
C35 C36 S6 112.6(4) . . ?
C35 C36 H36A 123.7 . . ?
S6 C36 H36A 123.7 . . ?
C38 C37 C11 124.5(4) . . ?
C38 C37 S7 112.9(3) . . ?
C11 C37 S7 122.5(4) . . ?
C40 S7 C37 92.6(3) . . ?
C39 C38 C37 104.0(4) . . ?
C39 C38 H38A 128.0 . . ?
C37 C38 H38A 128.0 . . ?
C40 C39 C38 116.4(5) . . ?
C40 C39 H39A 121.8 . . ?
C38 C39 H39A 121.8 . . ?
C39 C40 S7 114.1(4) . . ?
C39 C40 H40A 122.9 . . ?
S7 C40 H40A 122.9 . . ?
C42 C41 C12 126.7(4) . . ?
C42 C41 S8 111.5(4) . . ?
C12 C41 S8 121.8(3) . . ?
C44 S8 C41 91.8(2) . . ?
C41 C42 C43 110.2(5) . . ?
C41 C42 H42A 124.9 . . ?
C43 C42 H42A 124.9 . . ?
C44 C43 C42 113.9(5) . . ?
C44 C43 H43A 123.1 . . ?
C42 C43 H43A 123.1 . . ?
C43 C44 S8 112.6(4) . . ?
C43 C44 H44A 123.7 . . ?
S8 C44 H44A 123.7 . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.086


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
####################################################################### 
# 
# 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_cla_1031_a
_database_code_depnum_ccdc_archive 'CCDC 1981663'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Advanced Light Source, Lawrence Berkeley National Labs
United States of America
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        'AQM Monomeric Analog 8'
_chemical_name_common            'AQM Analog 8'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 N2 S4'
_chemical_formula_weight         436.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
S S 0.1300 0.1309
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.4963(3)
_cell_length_b                   10.4093(5)
_cell_length_c                   17.0568(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.615(2)
_cell_angle_gamma                90
_cell_volume                     964.85(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      3.1882
_cell_measurement_theta_max      31.3777

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            25612
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         31.397
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2944
_reflns_number_gt                2797
_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 APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically, except the
 minor component of the disorder which were left isotropic. Hydrogen
 atoms were placed geometrically constrained and refined using a
 riding model. Geometrical and displacement parameter restraints
 were used to model the minor component opf the disorder
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+0.4162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_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         2944
_refine_ls_number_parameters     159
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.082
_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 0.34657(15) 0.51167(8) 0.55603(5) 0.01398(16) Uani 1 1 d . . . . .
C1 C 0.37707(17) 0.39648(9) 0.52303(6) 0.01333(17) Uani 1 1 d . . . . .
C2 C 0.53659(17) 0.38523(9) 0.46568(5) 0.01344(17) Uani 1 1 d . . . . .
C3 C 0.23294(18) 0.29324(10) 0.55233(6) 0.01440(18) Uani 1 1 d D U . . .
S1 S 0.02204(6) 0.34158(3) 0.61231(2) 0.01563(8) Uani 0.85 1 d D U P A 1
C4 C 0.2316(3) 0.16178(18) 0.54403(9) 0.0213(3) Uani 0.85 1 d D U P A 1
H4 H 0.332129 0.116248 0.512776 0.026 Uiso 0.85 1 calc R U P A 1
C5 C 0.0613(5) 0.1020(3) 0.58792(17) 0.0218(5) Uani 0.85 1 d D U P A 1
H5 H 0.038183 0.011663 0.589955 0.026 Uiso 0.85 1 calc R U P A 1
C6 C -0.0648(5) 0.1881(3) 0.62663(15) 0.0170(4) Uani 0.85 1 d D U P A 1
H6 H -0.187025 0.164914 0.657948 0.020 Uiso 0.85 1 calc R U P A 1
S1' S 0.2758(5) 0.1286(2) 0.53856(15) 0.0186(5) Uiso 0.15 1 d D U P A 2
C4' C 0.0502(16) 0.3044(10) 0.5957(5) 0.0267(19) Uiso 0.15 1 d D U P A 2
H4' H -0.006219 0.385662 0.610805 0.032 Uiso 0.15 1 calc R U P A 2
C5' C -0.056(3) 0.1854(18) 0.6181(9) 0.022(3) Uiso 0.15 1 d D U P A 2
H5' H -0.186609 0.179495 0.648761 0.026 Uiso 0.15 1 calc R U P A 2
C6' C 0.055(3) 0.0845(15) 0.5897(7) 0.012(2) Uiso 0.15 1 d D U P A 2
H6' H 0.012432 -0.002345 0.597857 0.014 Uiso 0.15 1 calc R U P A 2
C7 C 0.58599(18) 0.26321(9) 0.42338(6) 0.01484(18) Uani 1 1 d . . . . .
H7A H 0.612232 0.191992 0.462203 0.018 Uiso 1 1 calc R U . . .
H7B H 0.738394 0.273486 0.399567 0.018 Uiso 1 1 calc R U . . .
C8 C 0.37623(18) 0.22949(9) 0.35928(6) 0.01441(18) Uani 1 1 d D U . . .
S2 S 0.37293(7) 0.08630(3) 0.30857(2) 0.01703(9) Uani 0.9 1 d . U P B 1
C9 C 0.1710(4) 0.2991(2) 0.33149(12) 0.0188(4) Uani 0.9 1 d . U P B 1
H9 H 0.138851 0.381187 0.352009 0.023 Uiso 0.9 1 calc R U P B 1
C10 C 0.0090(3) 0.23909(17) 0.26943(10) 0.0187(3) Uani 0.9 1 d . U P B 1
H10 H -0.140005 0.276251 0.243974 0.022 Uiso 0.9 1 calc R U P B 1
C11 C 0.0943(3) 0.12143(16) 0.25096(9) 0.0188(3) Uani 0.9 1 d . U P B 1
H11 H 0.011344 0.065928 0.211524 0.023 Uiso 0.9 1 calc R U P B 1
S2' S 0.1610(10) 0.3288(4) 0.3292(3) 0.0191(11) Uiso 0.1 1 d D U P B 2
C9' C 0.366(2) 0.1084(12) 0.3215(7) 0.019(3) Uiso 0.1 1 d D U P B 2
H9' H 0.479756 0.039995 0.332877 0.023 Uiso 0.1 1 calc R U P B 2
C10' C 0.148(3) 0.1084(14) 0.2620(8) 0.014(2) Uiso 0.1 1 d D U P B 2
H10' H 0.096985 0.038244 0.227813 0.017 Uiso 0.1 1 calc R U P B 2
C11' C 0.029(3) 0.2193(14) 0.2616(9) 0.019(3) Uiso 0.1 1 d D U P B 2
H11' H -0.118498 0.236352 0.226342 0.022 Uiso 0.1 1 calc R U P B 2


_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 C2 1.3314(12) 3_666 ?
N1 C1 1.3457(12) . ?
C1 C2 1.4128(13) . ?
C1 C3 1.4666(13) . ?
C2 C7 1.5054(13) . ?
C3 C4' 1.338(9) . ?
C3 C4 1.376(2) . ?
C3 S1 1.7317(10) . ?
C3 S1' 1.751(3) . ?
S1 C6 1.695(3) . ?
C4 C5 1.426(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
S1' C6' 1.661(15) . ?
C4' C5' 1.445(16) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.342(15) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
C7 C8 1.5067(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.365(2) . ?
C8 C9' 1.413(12) . ?
C8 S2' 1.597(5) . ?
C8 S2 1.7221(10) . ?
S2 C11 1.7300(17) . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
S2' C11' 1.705(15) . ?
C9' C10' 1.448(15) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.326(15) . ?
C10' H10' 0.9500 . ?
C11' H11' 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
C2 N1 C1 120.42(8) 3_666 . ?
N1 C1 C2 119.51(9) . . ?
N1 C1 C3 113.76(8) . . ?
C2 C1 C3 126.73(9) . . ?
N1 C2 C1 120.06(9) 3_666 . ?
N1 C2 C7 114.69(8) 3_666 . ?
C1 C2 C7 125.24(9) . . ?
C4' C3 C1 127.8(4) . . ?
C4 C3 C1 133.53(11) . . ?
C4 C3 S1 110.86(9) . . ?
C1 C3 S1 115.60(7) . . ?
C4' C3 S1' 106.6(5) . . ?
C1 C3 S1' 125.53(11) . . ?
C6 S1 C3 92.25(10) . . ?
C3 C4 C5 111.96(19) . . ?
C3 C4 H4 124.0 . . ?
C5 C4 H4 124.0 . . ?
C6 C5 C4 112.9(2) . . ?
C6 C5 H5 123.6 . . ?
C4 C5 H5 123.6 . . ?
C5 C6 S1 112.1(2) . . ?
C5 C6 H6 124.0 . . ?
S1 C6 H6 124.0 . . ?
C6' S1' C3 94.4(6) . . ?
C3 C4' C5' 116.1(10) . . ?
C3 C4' H4' 122.0 . . ?
C5' C4' H4' 122.0 . . ?
C6' C5' C4' 110.5(14) . . ?
C6' C5' H5' 124.8 . . ?
C4' C5' H5' 124.8 . . ?
C5' C6' S1' 112.5(12) . . ?
C5' C6' H6' 123.8 . . ?
S1' C6' H6' 123.8 . . ?
C2 C7 C8 111.78(8) . . ?
C2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 129.15(12) . . ?
C9' C8 C7 120.9(6) . . ?
C9' C8 S2' 116.9(6) . . ?
C7 C8 S2' 122.1(2) . . ?
C9 C8 S2 109.82(10) . . ?
C7 C8 S2 121.03(7) . . ?
C8 S2 C11 92.53(6) . . ?
C8 C9 C10 114.73(17) . . ?
C8 C9 H9 122.6 . . ?
C10 C9 H9 122.6 . . ?
C11 C10 C9 111.56(17) . . ?
C11 C10 H10 124.2 . . ?
C9 C10 H10 124.2 . . ?
C10 C11 S2 111.35(12) . . ?
C10 C11 H11 124.3 . . ?
S2 C11 H11 124.3 . . ?
C8 S2' C11' 90.2(6) . . ?
C8 C9' C10' 107.1(11) . . ?
C8 C9' H9' 126.5 . . ?
C10' C9' H9' 126.5 . . ?
C11' C10' C9' 111.0(13) . . ?
C11' C10' H10' 124.5 . . ?
C9' C10' H10' 124.5 . . ?
C10' C11' S2' 114.7(13) . . ?
C10' C11' H11' 122.6 . . ?
S2' C11' H11' 122.6 . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.093


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
