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

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

data_2016acc0002_r_100k
_database_code_depnum_ccdc_archive 'CCDC 1871366'
loop_
_audit_author_name
_audit_author_address
'Mark E Light'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2016-01-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 N2 O3 S4'
_chemical_formula_sum            'C28 H30 N2 O3 S4'
_chemical_formula_weight         570.78
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4421(2)
_cell_length_b                   14.8451(4)
_cell_length_c                   19.2118(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2692.89(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6460
_cell_measurement_theta_min      2.4870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by slow evaporation'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23556
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.942
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  20.00   1.00   10.00    --  -19.00 -72.00 150.00  100
  2  ω   -109.00 -34.00   1.00   10.00    --  -19.00 -54.00  90.00   75
  3  ω    -62.00 -42.00   1.00   10.00    --  -19.00 -18.00-180.00   20
  4  ω   -109.00  17.00   1.00   10.00    --  -19.00 -54.00   0.00  126
  5  ω    -76.00   0.00   1.00   10.00    --  -19.00 -72.00-120.00   76
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 FRE-VHF'
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0017950000
_diffrn_orient_matrix_UB_12      -0.0431432000
_diffrn_orient_matrix_UB_13      -0.0159167000
_diffrn_orient_matrix_UB_21      0.0046933000
_diffrn_orient_matrix_UB_22      0.0205338000
_diffrn_orient_matrix_UB_23      -0.0332313000
_diffrn_orient_matrix_UB_31      0.0749254000
_diffrn_orient_matrix_UB_32      -0.0003414000
_diffrn_orient_matrix_UB_33      0.0025109000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6514
_reflns_number_total             6950
_reflns_odcompleteness_completeness 95.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.55
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 2668 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.050
_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)+(0.0701P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C25(H25), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.95711(8) 0.61578(4) 0.82138(3) 0.01826(15) Uani 1 1 d . . . . .
S2 S 0.78131(7) 0.72043(4) 0.71272(3) 0.01673(14) Uani 1 1 d . . . . .
S3 S 0.54030(7) 0.59775(4) 0.71730(3) 0.01577(14) Uani 1 1 d . . . . .
S4 S 0.28578(9) 0.56153(5) 0.94984(4) 0.02719(17) Uani 1 1 d . . . . .
O1 O 0.7922(2) 0.52227(12) 0.59266(9) 0.0200(4) Uani 1 1 d . . . . .
O2 O 0.6967(2) 0.71503(12) 0.86420(9) 0.0191(4) Uani 1 1 d . . . . .
O3 O 0.3778(2) 0.52744(14) 0.82343(10) 0.0221(4) Uani 1 1 d . . . . .
N1 N 0.8524(2) 0.55194(14) 0.70626(10) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.4938(2) 0.64016(14) 0.88499(11) 0.0161(4) Uani 1 1 d . . . . .
C1 C 1.2025(3) 0.4310(2) 0.67093(15) 0.0253(6) Uani 1 1 d . . . . .
H1A H 1.2719 0.4369 0.6333 0.038 Uiso 1 1 calc GR . . . .
H1B H 1.1554 0.3723 0.6675 0.038 Uiso 1 1 calc GR . . . .
H1C H 1.2509 0.4356 0.7159 0.038 Uiso 1 1 calc GR . . . .
C2 C 1.0926(3) 0.50578(18) 0.66487(13) 0.0186(5) Uani 1 1 d . . . . .
H2 H 1.0499 0.5012 0.6174 0.022 Uiso 1 1 calc R . . . .
C3 C 1.1600(3) 0.59867(19) 0.67041(14) 0.0220(6) Uani 1 1 d . . . . .
H3A H 1.2121 0.6033 0.7144 0.033 Uiso 1 1 calc GR . . . .
H3B H 1.0859 0.6449 0.6690 0.033 Uiso 1 1 calc GR . . . .
H3C H 1.2254 0.6077 0.6314 0.033 Uiso 1 1 calc GR . . . .
C4 C 0.9725(3) 0.49054(16) 0.71762(12) 0.0155(5) Uani 1 1 d . . . . .
H4 H 0.9376 0.4274 0.7121 0.019 Uiso 1 1 calc R . . . .
C5 C 1.0158(3) 0.50411(18) 0.79419(12) 0.0190(5) Uani 1 1 d . . . . .
H5A H 1.1199 0.4991 0.7990 0.023 Uiso 1 1 calc R . . . .
H5B H 0.9712 0.4574 0.8237 0.023 Uiso 1 1 calc R . . . .
C6 C 0.8122(3) 0.61497(17) 0.76060(12) 0.0143(5) Uani 1 1 d . . . . .
C7 C 0.7803(3) 0.56537(16) 0.64586(12) 0.0158(5) Uani 1 1 d . . . . .
C8 C 0.6774(3) 0.64468(17) 0.65851(12) 0.0155(5) Uani 1 1 d . . . . .
C9 C 0.6629(3) 0.58543(16) 0.79135(12) 0.0137(5) Uani 1 1 d . . . . .
C10 C 0.6719(3) 0.48973(17) 0.81983(13) 0.0142(5) Uani 1 1 d . . . . .
C11 C 0.6529(3) 0.41495(17) 0.77770(13) 0.0187(5) Uani 1 1 d . . . . .
H11 H 0.6280 0.4228 0.7302 0.022 Uiso 1 1 calc R . . . .
C12 C 0.6698(3) 0.32864(19) 0.80429(15) 0.0237(6) Uani 1 1 d . . . . .
H12 H 0.6582 0.2778 0.7748 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7039(3) 0.31682(18) 0.87414(15) 0.0248(6) Uani 1 1 d . . . . .
H13 H 0.7149 0.2578 0.8925 0.030 Uiso 1 1 calc R . . . .
C14 C 0.7216(3) 0.39068(18) 0.91673(14) 0.0220(5) Uani 1 1 d . . . . .
H14 H 0.7443 0.3826 0.9645 0.026 Uiso 1 1 calc R . . . .
C15 C 0.7063(3) 0.47719(17) 0.88968(13) 0.0172(5) Uani 1 1 d . . . . .
H15 H 0.7194 0.5280 0.9191 0.021 Uiso 1 1 calc R . . . .
C16 C 0.6098(3) 0.68286(18) 0.59436(13) 0.0176(5) Uani 1 1 d . . . . .
C17 C 0.6330(3) 0.77127(19) 0.57372(14) 0.0213(6) Uani 1 1 d . . . . .
H17 H 0.6904 0.8098 0.6013 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5723(3) 0.8034(2) 0.51252(15) 0.0258(6) Uani 1 1 d . . . . .
H18 H 0.5892 0.8636 0.4981 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4880(3) 0.7481(2) 0.47289(14) 0.0269(6) Uani 1 1 d . . . . .
H19 H 0.4476 0.7700 0.4309 0.032 Uiso 1 1 calc R . . . .
C20 C 0.4616(3) 0.6605(2) 0.49389(14) 0.0242(6) Uani 1 1 d . . . . .
H20 H 0.4018 0.6228 0.4668 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5223(3) 0.62771(18) 0.55452(13) 0.0203(5) Uani 1 1 d . . . . .
H21 H 0.5042 0.5676 0.5689 0.024 Uiso 1 1 calc R . . . .
C22 C 0.6204(3) 0.65268(17) 0.84839(13) 0.0159(5) Uani 1 1 d . . . . .
C23 C 0.3935(3) 0.57259(17) 0.87524(13) 0.0181(5) Uani 1 1 d . . . . .
C24 C 0.3837(4) 0.64562(19) 0.99810(14) 0.0250(6) Uani 1 1 d . . . . .
H24A H 0.3179 0.6851 1.0242 0.030 Uiso 1 1 calc R . . . .
H24B H 0.4486 0.6164 1.0317 0.030 Uiso 1 1 calc R . . . .
C25 C 0.4682(3) 0.70097(16) 0.94469(12) 0.0171(5) Uani 1 1 d . . . . .
H25 H 0.5620 0.7158 0.9659 0.021 Uiso 1 1 calc R . . . .
C26 C 0.3988(3) 0.78989(18) 0.92144(13) 0.0187(5) Uani 1 1 d . . . . .
H26 H 0.4589 0.8153 0.8833 0.022 Uiso 1 1 calc R . . . .
C27 C 0.4029(4) 0.85694(19) 0.98149(16) 0.0268(6) Uani 1 1 d . . . . .
H27A H 0.3470 0.8335 1.0205 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.3632 0.9146 0.9662 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.5012 0.8658 0.9964 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.2499(3) 0.7794(2) 0.89241(14) 0.0241(6) Uani 1 1 d . . . . .
H28A H 0.2511 0.7359 0.8540 0.036 Uiso 1 1 calc GR . . . .
H28B H 0.2161 0.8377 0.8753 0.036 Uiso 1 1 calc GR . . . .
H28C H 0.1866 0.7576 0.9292 0.036 Uiso 1 1 calc GR . . . .


_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 C5 1.824(3) . ?
S1 C6 1.798(3) . ?
S2 C6 1.839(3) . ?
S2 C8 1.820(3) . ?
S3 C8 1.854(3) . ?
S3 C9 1.843(3) . ?
S4 C23 1.765(3) . ?
S4 C24 1.809(3) . ?
O1 C7 1.211(3) . ?
O2 C22 1.212(3) . ?
O3 C23 1.209(3) . ?
N1 C4 1.471(3) . ?
N1 C6 1.452(3) . ?
N1 C7 1.360(3) . ?
N2 C22 1.399(4) . ?
N2 C23 1.393(4) . ?
N2 C25 1.480(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.524(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.523(4) . ?
C2 C4 1.538(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.540(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C9 1.590(4) . ?
C7 C8 1.545(4) . ?
C8 C16 1.499(3) . ?
C9 C10 1.525(3) . ?
C9 C22 1.536(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 C21 1.392(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.538(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.540(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.524(4) . ?
C26 C28 1.521(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C6 S1 C5 92.24(12) . . ?
C8 S2 C6 81.12(11) . . ?
C9 S3 C8 93.95(11) . . ?
C23 S4 C24 93.30(13) . . ?
C6 N1 C4 119.6(2) . . ?
C7 N1 C4 127.1(2) . . ?
C7 N1 C6 112.8(2) . . ?
C22 N2 C25 116.6(2) . . ?
C23 N2 C22 127.6(2) . . ?
C23 N2 C25 115.6(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.1 . . ?
C1 C2 C4 110.2(2) . . ?
C3 C2 C1 111.7(2) . . ?
C3 C2 H2 107.1 . . ?
C3 C2 C4 113.3(2) . . ?
C4 C2 H2 107.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C2 112.3(2) . . ?
N1 C4 H4 108.1 . . ?
N1 C4 C5 105.38(19) . . ?
C2 C4 H4 108.1 . . ?
C2 C4 C5 114.5(2) . . ?
C5 C4 H4 108.1 . . ?
S1 C5 H5A 110.1 . . ?
S1 C5 H5B 110.1 . . ?
C4 C5 S1 108.16(17) . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
S1 C6 S2 116.09(13) . . ?
N1 C6 S1 105.80(17) . . ?
N1 C6 S2 103.32(15) . . ?
N1 C6 C9 108.73(19) . . ?
C9 C6 S1 115.79(16) . . ?
C9 C6 S2 106.24(16) . . ?
O1 C7 N1 126.6(2) . . ?
O1 C7 C8 126.4(2) . . ?
N1 C7 C8 107.0(2) . . ?
S2 C8 S3 105.07(12) . . ?
C7 C8 S2 102.83(17) . . ?
C7 C8 S3 104.39(17) . . ?
C16 C8 S2 117.80(19) . . ?
C16 C8 S3 110.21(19) . . ?
C16 C8 C7 115.2(2) . . ?
C6 C9 S3 104.05(15) . . ?
C10 C9 S3 113.86(17) . . ?
C10 C9 C6 109.9(2) . . ?
C10 C9 C22 111.36(19) . . ?
C22 C9 S3 108.79(17) . . ?
C22 C9 C6 108.5(2) . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 C15 119.1(2) . . ?
C15 C10 C9 118.9(2) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C8 121.7(3) . . ?
C17 C16 C21 119.5(2) . . ?
C21 C16 C8 118.8(2) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
O2 C22 N2 118.9(2) . . ?
O2 C22 C9 121.3(2) . . ?
N2 C22 C9 119.7(2) . . ?
O3 C23 S4 123.1(2) . . ?
O3 C23 N2 126.4(2) . . ?
N2 C23 S4 110.49(18) . . ?
S4 C24 H24A 110.3 . . ?
S4 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 S4 106.98(18) . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
N2 C25 C24 106.0(2) . . ?
N2 C25 H25 107.8 . . ?
N2 C25 C26 111.57(19) . . ?
C24 C25 H25 107.8 . . ?
C24 C25 C26 115.5(2) . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26 107.1 . . ?
C27 C26 C25 109.2(2) . . ?
C27 C26 H26 107.1 . . ?
C28 C26 C25 114.3(2) . . ?
C28 C26 H26 107.1 . . ?
C28 C26 C27 111.6(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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 C6 C9 S3 177.26(13) . . . . ?
S1 C6 C9 C10 -60.5(2) . . . . ?
S1 C6 C9 C22 61.5(2) . . . . ?
S2 C6 C9 S3 46.75(16) . . . . ?
S2 C6 C9 C10 169.04(16) . . . . ?
S2 C6 C9 C22 -69.0(2) . . . . ?
S2 C8 C16 C17 4.5(4) . . . . ?
S2 C8 C16 C21 -175.9(2) . . . . ?
S3 C8 C16 C17 125.0(3) . . . . ?
S3 C8 C16 C21 -55.4(3) . . . . ?
S3 C9 C10 C11 30.7(3) . . . . ?
S3 C9 C10 C15 -152.1(2) . . . . ?
S3 C9 C22 O2 -113.6(2) . . . . ?
S3 C9 C22 N2 69.0(2) . . . . ?
S4 C24 C25 N2 -27.5(3) . . . . ?
S4 C24 C25 C26 96.6(2) . . . . ?
O1 C7 C8 S2 -143.1(2) . . . . ?
O1 C7 C8 S3 107.4(3) . . . . ?
O1 C7 C8 C16 -13.6(4) . . . . ?
N1 C4 C5 S1 -23.9(2) . . . . ?
N1 C6 C9 S3 -63.9(2) . . . . ?
N1 C6 C9 C10 58.4(2) . . . . ?
N1 C6 C9 C22 -179.58(19) . . . . ?
N1 C7 C8 S2 38.2(2) . . . . ?
N1 C7 C8 S3 -71.3(2) . . . . ?
N1 C7 C8 C16 167.7(2) . . . . ?
N2 C25 C26 C27 -168.4(2) . . . . ?
N2 C25 C26 C28 65.8(3) . . . . ?
C1 C2 C4 N1 -170.5(2) . . . . ?
C1 C2 C4 C5 69.4(3) . . . . ?
C2 C4 C5 S1 100.0(2) . . . . ?
C3 C2 C4 N1 63.5(3) . . . . ?
C3 C2 C4 C5 -56.6(3) . . . . ?
C4 N1 C6 S1 13.7(3) . . . . ?
C4 N1 C6 S2 136.16(19) . . . . ?
C4 N1 C6 C9 -111.3(2) . . . . ?
C4 N1 C7 O1 8.5(4) . . . . ?
C4 N1 C7 C8 -172.9(2) . . . . ?
C5 S1 C6 S2 -137.47(15) . . . . ?
C5 S1 C6 N1 -23.58(18) . . . . ?
C5 S1 C6 C9 96.90(19) . . . . ?
C6 S1 C5 C4 28.42(19) . . . . ?
C6 S2 C8 S3 60.24(13) . . . . ?
C6 S2 C8 C7 -48.75(16) . . . . ?
C6 S2 C8 C16 -176.6(2) . . . . ?
C6 N1 C4 C2 -118.5(2) . . . . ?
C6 N1 C4 C5 6.7(3) . . . . ?
C6 N1 C7 O1 -179.4(3) . . . . ?
C6 N1 C7 C8 -0.8(3) . . . . ?
C6 C9 C10 C11 -85.6(3) . . . . ?
C6 C9 C10 C15 91.6(3) . . . . ?
C6 C9 C22 O2 -1.0(3) . . . . ?
C6 C9 C22 N2 -178.4(2) . . . . ?
C7 N1 C4 C2 53.0(3) . . . . ?
C7 N1 C4 C5 178.3(2) . . . . ?
C7 N1 C6 S1 -159.02(18) . . . . ?
C7 N1 C6 S2 -36.6(2) . . . . ?
C7 N1 C6 C9 76.0(3) . . . . ?
C7 C8 C16 C17 -117.2(3) . . . . ?
C7 C8 C16 C21 62.4(3) . . . . ?
C8 S2 C6 S1 164.12(16) . . . . ?
C8 S2 C6 N1 48.82(17) . . . . ?
C8 S2 C6 C9 -65.56(16) . . . . ?
C8 S3 C9 C6 -3.72(17) . . . . ?
C8 S3 C9 C10 -123.36(19) . . . . ?
C8 S3 C9 C22 111.80(18) . . . . ?
C8 C16 C17 C18 177.8(3) . . . . ?
C8 C16 C21 C20 -178.2(3) . . . . ?
C9 S3 C8 S2 -40.10(14) . . . . ?
C9 S3 C8 C7 67.75(17) . . . . ?
C9 S3 C8 C16 -167.96(18) . . . . ?
C9 C10 C11 C12 176.2(3) . . . . ?
C9 C10 C15 C14 -177.2(3) . . . . ?
C10 C9 C22 O2 120.1(3) . . . . ?
C10 C9 C22 N2 -57.3(3) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C11 C10 C15 C14 0.2(4) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C10 0.5(4) . . . . ?
C15 C10 C11 C12 -1.0(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C16 C21 C20 1.5(4) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 -1.1(5) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C21 C16 C17 C18 -1.9(4) . . . . ?
C22 N2 C23 S4 160.3(2) . . . . ?
C22 N2 C23 O3 -20.7(4) . . . . ?
C22 N2 C25 C24 -147.7(2) . . . . ?
C22 N2 C25 C26 85.8(3) . . . . ?
C22 C9 C10 C11 154.1(3) . . . . ?
C22 C9 C10 C15 -28.6(3) . . . . ?
C23 S4 C24 C25 18.1(2) . . . . ?
C23 N2 C22 O2 -179.3(2) . . . . ?
C23 N2 C22 C9 -1.8(4) . . . . ?
C23 N2 C25 C24 27.6(3) . . . . ?
C23 N2 C25 C26 -98.9(3) . . . . ?
C24 S4 C23 O3 177.9(2) . . . . ?
C24 S4 C23 N2 -3.1(2) . . . . ?
C24 C25 C26 C27 70.5(3) . . . . ?
C24 C25 C26 C28 -55.4(3) . . . . ?
C25 N2 C22 O2 -4.6(3) . . . . ?
C25 N2 C22 C9 172.8(2) . . . . ?
C25 N2 C23 S4 -14.4(3) . . . . ?
C25 N2 C23 O3 164.6(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_submission    2016-01-04
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 'DIMQ RX'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.793
_oxdiff_exptl_absorpt_empirical_full_min 0.341
