# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shimandb_sac_auto
_database_code_depnum_ccdc_archive 'CCDC 2269540'
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
ohrstrom@chalmers.se
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 O2 S2'
_chemical_formula_sum            'C27 H20 O2 S2'
_chemical_formula_weight         440.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   19.8077(4)
_cell_length_b                   5.69090(10)
_cell_length_c                   20.2663(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.820(2)
_cell_angle_gamma                90
_cell_volume                     2208.50(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11676
_cell_measurement_temperature    112.50(18)
_cell_measurement_theta_max      74.9130
_cell_measurement_theta_min      4.4880
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 8 0.0365
0 4 2 0.0509
1 -4 0 0.0535
-5 -2 11 0.0456
4 0 -13 0.0136
1 4 4 0.0496
4 3 -6 0.0344
-12 0 0 0.0145
12 0 0 0.0113

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9910 -1.9990 7.9944 -0.5453 0.7664 0.3067
0.0056 3.9981 2.0036 0.0900 -0.1159 -1.0836
0.9931 -3.9981 -0.0044 -0.2034 0.2647 1.0324
-5.0032 -1.9985 10.9897 -0.9475 0.1013 0.3405
4.0014 -0.0006 -12.9911 0.9491 -0.1564 0.2317
1.0042 3.9982 4.0027 -0.0234 0.0330 -1.1347
4.0039 2.9982 -5.9917 0.6492 -0.0464 -0.6953
-11.9920 0.0005 -0.0035 -0.2422 -0.9270 0.1153
11.9920 -0.0005 0.0035 0.2422 0.9270 -0.1153

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21637
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.632
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      112.50(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -30.00   0.50    0.65    -- -104.50  77.00-120.00   84
  2  ω     30.00 120.00   0.50    0.16    --   43.23  38.00  90.00  180
  3  ω   -101.00 -33.00   0.50    0.65    -- -104.50 125.00  60.00  136
  4  ω   -132.00 -89.00   0.50    0.65    -- -104.50 -15.00 150.00   86
  5  ω     30.00 120.00   0.50    0.16    --   43.23  38.00-150.00  180
  6  ω   -148.00 -91.00   0.50    0.65    -- -104.50 -20.00-123.00  114
  7  ω   -120.00 -29.00   0.50    0.16    --  -43.23 -38.00-150.00  182
  8  ω   -132.00 -89.00   0.50    0.65    -- -104.50 -15.00 -90.00   86
  9  ω    -72.00 -30.00   0.50    0.65    -- -104.50  77.00 120.00   84
 10  ω    -72.00 -30.00   0.50    0.65    -- -104.50  77.00  90.00   84
 11  ω     94.00 139.00   0.50    0.65    --  109.21  15.00 150.00   90
 12  ω     94.00 139.00   0.50    0.65    --  109.21  15.00 120.00   90
 13  ω    -72.00 -30.00   0.50    0.65    -- -104.50  77.00 -90.00   84
 14  ω    -72.00 -30.00   0.50    0.65    -- -104.50  77.00 -30.00   84
 15  ω   -132.00 -89.00   0.50    0.65    -- -104.50 -15.00 -60.00   86
 16  ω     30.00 124.00   0.50    0.16    --   43.23  20.00  43.00  188
 17  ω    -15.00  34.00   0.50    0.16    --  -43.23  38.00-180.00   98
 18  ω     35.00  79.00   0.50    0.65    --  109.21 -77.00-180.00   88
 19  ω      3.00  76.00   0.50    0.16    --   43.23 -99.00-150.00  146
 20  ω      3.00  76.00   0.50    0.16    --   43.23 -99.00 -60.00  146
 21  ω      3.00  76.00   0.50    0.16    --   43.23 -99.00 120.00  146
 22  ω     38.00 100.00   0.50    0.65    --  109.21-125.00-180.00  124
 23  ω   -123.00 -30.00   0.50    0.16    --  -43.23 -20.00-123.00  186
 24  ω     96.00 155.00   0.50    0.65    --  109.21  20.00  43.00  118
 25  ω    -72.00 -30.00   0.50    0.65    -- -104.50  77.00  60.00   84
 26  ω    -15.00  34.00   0.50    0.16    --  -43.23  38.00  30.00   98
 27  ω     30.00 120.00   0.50    0.16    --   43.23  38.00 150.00  180
 28  ω     94.00 139.00   0.50    0.65    --  109.21  15.00  30.00   90
 29  ω     35.00  92.00   0.50    0.65    --  109.21 -95.00  30.00  114
 30  ω     35.00  79.00   0.50    0.65    --  109.21 -77.00 150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0202160000
_diffrn_orient_matrix_UB_12      0.0559802000
_diffrn_orient_matrix_UB_13      -0.0668345000
_diffrn_orient_matrix_UB_21      0.0772863000
_diffrn_orient_matrix_UB_22      -0.0470565000
_diffrn_orient_matrix_UB_23      0.0358450000
_diffrn_orient_matrix_UB_31      -0.0096162000
_diffrn_orient_matrix_UB_32      -0.2605898000
_diffrn_orient_matrix_UB_33      -0.0207875000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3922
_reflns_number_total             4413
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-ac4 (Bourhis et al., 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.063
_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)+(0.0536P)²+1.0228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1021
_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:
 C4(H4), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23), C15(H15), C3(H3), C14(H14), C11(H11), C27(H27), C12(H12),
 C26(H26), C2(H2)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C19(H19A,H19B,H19C)
;
_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
S28 S 1.02077(2) -0.32039(7) 0.59995(2) 0.03354(12) Uani 1 1 d . . . . .
S16 S 0.41051(2) -0.46467(8) 0.55957(2) 0.03539(13) Uani 1 1 d . . . . .
O30 O 1.06630(6) 0.0663(2) 0.55161(6) 0.0323(3) Uani 1 1 d . . . . .
O18 O 0.32588(7) -0.1152(2) 0.50527(7) 0.0414(3) Uani 1 1 d . . . . .
C6 C 0.76177(8) 0.6378(3) 0.75401(9) 0.0285(3) Uani 1 1 d . . . . .
C22 C 0.88221(8) 0.1969(3) 0.67677(8) 0.0281(3) Uani 1 1 d . . . . .
C10 C 0.55243(8) 0.1439(3) 0.65425(8) 0.0283(3) Uani 1 1 d . . . . .
C20 C 0.80233(8) 0.4842(3) 0.72559(9) 0.0296(3) Uani 1 1 d . . . . .
C24 C 0.99615(8) 0.0907(3) 0.66330(8) 0.0287(3) Uani 1 1 d . . . . .
H24 H 1.044585 0.123461 0.671176 0.034 Uiso 1 1 calc R U . . .
C25 C 0.96829(8) -0.1109(3) 0.62812(8) 0.0287(3) Uani 1 1 d . . . . .
C5 C 0.69131(8) 0.6357(3) 0.74672(8) 0.0286(3) Uani 1 1 d . . . . .
C23 C 0.95343(8) 0.2433(3) 0.68683(8) 0.0280(3) Uani 1 1 d . . . . .
H23 H 0.972728 0.382162 0.710231 0.034 Uiso 1 1 calc R U . . .
C29 C 1.06949(8) -0.1444(3) 0.55532(8) 0.0295(3) Uani 1 1 d . . . . .
C8 C 0.64160(8) 0.4740(3) 0.71079(8) 0.0296(3) Uani 1 1 d . . . . .
C13 C 0.46368(8) -0.2229(3) 0.59592(8) 0.0304(3) Uani 1 1 d . . . . .
C21 C 0.83897(8) 0.3543(3) 0.70315(9) 0.0297(3) Uani 1 1 d . . . . .
C9 C 0.59887(8) 0.3291(3) 0.68445(8) 0.0300(3) Uani 1 1 d . . . . .
C4 C 0.67631(8) 0.8227(3) 0.79584(9) 0.0324(4) Uani 1 1 d . . . . .
H4 H 0.626949 0.878580 0.787224 0.039 Uiso 1 1 calc R U . . .
C17 C 0.33514(9) -0.3240(3) 0.50700(8) 0.0318(4) Uani 1 1 d . . . . .
C15 C 0.49384(8) 0.0885(3) 0.67791(9) 0.0324(4) Uani 1 1 d . . . . .
H15 H 0.483952 0.177333 0.714002 0.039 Uiso 1 1 calc R U . . .
C3 C 0.71058(9) 0.7335(3) 0.86753(9) 0.0361(4) Uani 1 1 d . . . . .
H3 H 0.687214 0.684858 0.900729 0.043 Uiso 1 1 calc R U . . .
C14 C 0.45027(8) -0.0945(3) 0.64920(9) 0.0328(4) Uani 1 1 d . . . . .
H14 H 0.411034 -0.132148 0.666060 0.039 Uiso 1 1 calc R U . . .
C1 C 0.79176(8) 0.8270(3) 0.80806(10) 0.0341(4) Uani 1 1 d . . . . .
H1 H 0.839772 0.886120 0.809997 0.041 Uiso 1 1 calc R U . . .
C11 C 0.56639(9) 0.0083(3) 0.60170(9) 0.0373(4) Uani 1 1 d . . . . .
H11 H 0.606603 0.040987 0.585886 0.045 Uiso 1 1 calc R U . . .
C27 C 0.85449(9) -0.0065(3) 0.64136(10) 0.0352(4) Uani 1 1 d . . . . .
H27 H 0.806200 -0.040743 0.634044 0.042 Uiso 1 1 calc R U . . .
C12 C 0.52237(9) -0.1725(3) 0.57259(9) 0.0372(4) Uani 1 1 d . . . . .
H12 H 0.532095 -0.262481 0.536629 0.045 Uiso 1 1 calc R U . . .
C26 C 0.89711(9) -0.1582(3) 0.61692(10) 0.0350(4) Uani 1 1 d . . . . .
H26 H 0.877813 -0.295129 0.592417 0.042 Uiso 1 1 calc R U . . .
C2 C 0.77873(9) 0.7363(3) 0.87489(9) 0.0369(4) Uani 1 1 d . . . . .
H2 H 0.813441 0.690460 0.914490 0.044 Uiso 1 1 calc R U . . .
C31 C 1.11566(10) -0.2943(3) 0.52341(10) 0.0384(4) Uani 1 1 d . . . . .
H31A H 1.164729 -0.255164 0.543916 0.058 Uiso 1 1 calc R U . . .
H31B H 1.104480 -0.264313 0.474189 0.058 Uiso 1 1 calc R U . . .
H31C H 1.107699 -0.460624 0.531451 0.058 Uiso 1 1 calc R U . . .
C7 C 0.73139(9) 1.0071(3) 0.78858(11) 0.0374(4) Uani 1 1 d . . . . .
H7A H 0.723894 1.068126 0.741516 0.045 Uiso 1 1 calc R U . . .
H7B H 0.736093 1.138214 0.821556 0.045 Uiso 1 1 calc R U . . .
C19 C 0.28568(10) -0.4978(4) 0.46375(10) 0.0436(4) Uani 1 1 d . . . . .
H19A H 0.291713 -0.496461 0.417238 0.065 Uiso 1 1 calc R U . . .
H19B H 0.237501 -0.454627 0.462625 0.065 Uiso 1 1 calc R U . . .
H19C H 0.295623 -0.655534 0.483227 0.065 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
S28 C25 1.7695(16) . ?
S28 C29 1.7886(17) . ?
S16 C13 1.7743(17) . ?
S16 C17 1.7864(18) . ?
O30 C29 1.202(2) . ?
O18 C17 1.201(2) . ?
C6 C20 1.406(2) . ?
C6 C5 1.365(2) . ?
C6 C1 1.543(2) . ?
C22 C23 1.398(2) . ?
C22 C21 1.434(2) . ?
C22 C27 1.398(2) . ?
C10 C9 1.429(2) . ?
C10 C15 1.400(2) . ?
C10 C11 1.399(2) . ?
C20 C21 1.204(2) . ?
C24 C25 1.388(2) . ?
C24 C23 1.380(2) . ?
C25 C26 1.396(2) . ?
C5 C8 1.407(2) . ?
C5 C4 1.537(2) . ?
C29 C31 1.511(2) . ?
C8 C9 1.204(2) . ?
C13 C14 1.385(2) . ?
C13 C12 1.392(2) . ?
C4 C3 1.525(3) . ?
C4 C7 1.548(2) . ?
C17 C19 1.506(3) . ?
C15 C14 1.382(3) . ?
C3 C2 1.320(3) . ?
C1 C2 1.532(3) . ?
C1 C7 1.547(2) . ?
C11 C12 1.380(3) . ?
C27 C26 1.385(2) . ?

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
C25 S28 C29 102.91(8) . . ?
C13 S16 C17 102.52(8) . . ?
C20 C6 C1 124.61(14) . . ?
C5 C6 C20 128.73(16) . . ?
C5 C6 C1 106.27(14) . . ?
C23 C22 C21 120.30(15) . . ?
C23 C22 C27 118.70(15) . . ?
C27 C22 C21 121.00(15) . . ?
C15 C10 C9 121.23(16) . . ?
C11 C10 C9 120.13(15) . . ?
C11 C10 C15 118.60(16) . . ?
C21 C20 C6 177.75(18) . . ?
C23 C24 C25 119.96(15) . . ?
C24 C25 S28 122.23(12) . . ?
C24 C25 C26 119.68(15) . . ?
C26 C25 S28 118.02(13) . . ?
C6 C5 C8 128.48(16) . . ?
C6 C5 C4 106.59(14) . . ?
C8 C5 C4 124.21(14) . . ?
C24 C23 C22 121.05(15) . . ?
O30 C29 S28 124.30(13) . . ?
O30 C29 C31 124.34(16) . . ?
C31 C29 S28 111.35(12) . . ?
C9 C8 C5 175.33(18) . . ?
C14 C13 S16 121.41(13) . . ?
C14 C13 C12 119.95(16) . . ?
C12 C13 S16 118.52(14) . . ?
C20 C21 C22 179.24(18) . . ?
C8 C9 C10 175.56(17) . . ?
C5 C4 C7 98.63(13) . . ?
C3 C4 C5 105.89(13) . . ?
C3 C4 C7 99.41(14) . . ?
O18 C17 S16 123.97(14) . . ?
O18 C17 C19 124.13(17) . . ?
C19 C17 S16 111.88(13) . . ?
C14 C15 C10 120.57(16) . . ?
C2 C3 C4 107.26(16) . . ?
C15 C14 C13 120.14(15) . . ?
C6 C1 C7 98.57(14) . . ?
C2 C1 C6 105.75(14) . . ?
C2 C1 C7 98.90(14) . . ?
C12 C11 C10 120.71(16) . . ?
C26 C27 C22 120.31(16) . . ?
C11 C12 C13 119.99(16) . . ?
C27 C26 C25 120.28(16) . . ?
C3 C2 C1 107.64(16) . . ?
C1 C7 C4 92.54(13) . . ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.836
