# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_19011605
_database_code_depnum_ccdc_archive 'CCDC 2009483'
loop_
_audit_author_name
_audit_author_address
'Hailiang Liao'
;SYSU
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2020-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N3 S2'
_chemical_formula_sum            'C26 H25 N3 S2'
_chemical_formula_weight         443.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     L106
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'
N N 0.0311 0.0180 '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                   15.1256(9)
_cell_length_b                   10.6235(4)
_cell_length_c                   13.7968(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.141(6)
_cell_angle_gamma                90
_cell_volume                     2158.92(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0050
_cell_measurement_theta_min      5.1210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14749
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.228
_diffrn_reflns_theta_min         5.133
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00  -5.00   1.00    6.87    --  -41.14 -19.00 -30.00  114
  2  ω   -114.00 -64.00   1.00    6.87    --  -41.14-145.00 137.00   50
  3  ω    -53.00 -11.00   1.00    6.87    --  -41.14  38.00  90.00   42
  4  ω    -65.00  30.00   1.00    6.87    --  -41.14  38.00 150.00   95
  5  ω     49.00  97.00   1.00    6.87    --   41.14-125.00-150.00   48
  6  ω     70.00 106.00   1.00    6.87    --   41.14  38.00-120.00   36
  7  ω      8.00  38.00   1.00    6.87    --   41.14 -99.00-150.00   30
  8  ω     43.00  71.00   1.00   26.50    --  108.42 -30.00  30.00   28
  9  ω     47.00 130.00   1.00   26.50    --  108.42 -30.00 -60.00   83
 10  ω     89.00 146.00   1.00   26.50    --  108.42  30.00-150.00   57
 11  ω     48.00 117.00   1.00   26.50    --  108.42-125.00-150.00   69
 12  ω     83.00 173.00   1.00   26.50    --  108.42  30.00 -90.00   90
 13  ω     26.00  53.00   1.00   26.50    --  108.42 -94.00-120.00   27
 14  ω     79.00 106.00   1.00   26.50    --  108.42 -94.00-120.00   27
 15  ω     45.00 119.00   1.00   26.50    --  108.42 -61.00-150.00   74
 16  ω    114.00 141.00   1.00   26.50    --  108.42  92.00 131.00   27
 17  ω     36.00 111.00   1.00   26.50    --  108.42-125.00  30.00   75
 18  ω     74.00 137.00   1.00   26.50    --  108.42 -30.00  30.00   63
 19  ω    106.00 132.00   1.00   26.50    --  108.42-145.00 137.00   26
 20  ω     95.00 175.00   1.00   26.50    --  108.42 125.00 -30.00   80
 21  ω     54.00 140.00   1.00   26.50    --  108.42 -77.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0999562000
_diffrn_orient_matrix_UB_12      0.0342433000
_diffrn_orient_matrix_UB_13      0.0440251000
_diffrn_orient_matrix_UB_21      -0.0296515000
_diffrn_orient_matrix_UB_22      0.1291648000
_diffrn_orient_matrix_UB_23      0.0324431000
_diffrn_orient_matrix_UB_31      -0.0071244000
_diffrn_orient_matrix_UB_32      -0.0563196000
_diffrn_orient_matrix_UB_33      0.1008796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2975
_reflns_number_total             4340
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.160
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.1151
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2926
_refine_ls_wR_factor_ref         0.3334
_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 Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00J(H00D,H00F), C00M(H00G,H00I), C00N(H00J,H00K), C00Q(H00M,
 H00N), C00R(H00Q,H00R), C00U(H00U,H00V)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00H(H00H), C00L(H00L), C00O(H00O), C00P(H00P),
 C00S(H00S), C00T(H00T)
2.c Idealised Me refined as rotating group:
 C00V(H00W,H00X,H00Y)
;
_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
S01 S 0.57537(8) 0.22779(10) 0.73423(9) 0.0429(4) Uani 1 1 d . . . . .
S02 S 0.61800(9) 0.06053(10) 0.47441(9) 0.0475(4) Uani 1 1 d . . . . .
N003 N 0.3399(3) 0.4709(3) 0.3857(3) 0.0416(9) Uani 1 1 d . . . . .
N004 N 0.2857(3) 0.6111(3) 0.5981(3) 0.0409(9) Uani 1 1 d . . . . .
N005 N 0.2296(3) 0.6341(3) 0.3828(3) 0.0438(10) Uani 1 1 d . . . . .
C006 C 0.5013(3) 0.3016(4) 0.6337(3) 0.0379(10) Uani 1 1 d . . . . .
C007 C 0.2921(3) 0.5565(4) 0.4297(4) 0.0412(11) Uani 1 1 d . . . . .
C008 C 0.5101(3) 0.2569(4) 0.5397(4) 0.0420(11) Uani 1 1 d . . . . .
C009 C 0.1930(4) 0.7068(4) 0.4476(4) 0.0436(11) Uani 1 1 d . . . . .
C00A C 0.3892(3) 0.4468(4) 0.5557(4) 0.0406(11) Uani 1 1 d . . . . .
C00B C 0.3200(3) 0.5433(4) 0.5357(4) 0.0431(11) Uani 1 1 d . . . . .
C00C C 0.4417(3) 0.3979(4) 0.6432(4) 0.0423(11) Uani 1 1 d . . . . .
H00C H 0.4374 0.4281 0.7052 0.051 Uiso 1 1 calc R . . . .
C00D C 0.2196(3) 0.6945(4) 0.5526(4) 0.0420(11) Uani 1 1 d . . . . .
C00E C 0.4578(3) 0.3080(4) 0.4517(4) 0.0432(11) Uani 1 1 d . . . . .
H00E H 0.4629 0.2788 0.3896 0.052 Uiso 1 1 calc R . . . .
C00F C 0.5771(3) 0.1586(4) 0.5540(4) 0.0418(11) Uani 1 1 d . . . . .
C00G C 0.3985(3) 0.4035(4) 0.4608(4) 0.0435(11) Uani 1 1 d . . . . .
C00H C 0.1786(4) 0.7717(4) 0.6142(4) 0.0483(12) Uani 1 1 d . . . . .
H00H H 0.1967 0.7650 0.6831 0.058 Uiso 1 1 calc R . . . .
C00I C 0.2478(3) 0.3263(4) 0.1288(4) 0.0435(11) Uani 1 1 d . . . . .
H00A H 0.3023 0.3078 0.1056 0.052 Uiso 1 1 calc R . . . .
H00B H 0.2246 0.4069 0.1012 0.052 Uiso 1 1 calc R . . . .
C00J C 0.3293(4) 0.4516(4) 0.2796(4) 0.0453(12) Uani 1 1 d . . . . .
H00D H 0.3888 0.4422 0.2651 0.054 Uiso 1 1 calc R . . . .
H00F H 0.3009 0.5254 0.2442 0.054 Uiso 1 1 calc R . . . .
C00K C 0.6155(3) 0.1315(4) 0.6513(4) 0.0444(12) Uani 1 1 d . . . . .
C00L C 0.1240(4) 0.7944(5) 0.4059(4) 0.0514(13) Uani 1 1 d . . . . .
H00L H 0.1050 0.8026 0.3372 0.062 Uiso 1 1 calc R . . . .
C00M C 0.1767(4) 0.2243(4) 0.0909(4) 0.0474(12) Uani 1 1 d . . . . .
H00G H 0.2008 0.1439 0.1180 0.057 Uiso 1 1 calc R . . . .
H00I H 0.1233 0.2418 0.1163 0.057 Uiso 1 1 calc R . . . .
C00N C 0.2718(4) 0.3354(4) 0.2417(4) 0.0461(12) Uani 1 1 d . . . . .
H00J H 0.3050 0.2605 0.2689 0.055 Uiso 1 1 calc R . . . .
H00K H 0.2163 0.3384 0.2655 0.055 Uiso 1 1 calc R . . . .
C00O C 0.6879(4) -0.0132(5) 0.5743(4) 0.0488(12) Uani 1 1 d . . . . .
H00O H 0.7265 -0.0790 0.5671 0.059 Uiso 1 1 calc R . . . .
C00P C 0.6820(4) 0.0332(4) 0.6648(4) 0.0486(12) Uani 1 1 d . . . . .
H00P H 0.7159 0.0053 0.7259 0.058 Uiso 1 1 calc R . . . .
C00Q C 0.1480(4) 0.2127(4) -0.0216(4) 0.0486(12) Uani 1 1 d . . . . .
H00M H 0.2008 0.1920 -0.0474 0.058 Uiso 1 1 calc R . . . .
H00N H 0.1251 0.2934 -0.0494 0.058 Uiso 1 1 calc R . . . .
C00R C 0.0750(4) 0.1122(4) -0.0555(4) 0.0501(13) Uani 1 1 d . . . . .
H00Q H 0.0976 0.0327 -0.0252 0.060 Uiso 1 1 calc R . . . .
H00R H 0.0221 0.1347 -0.0305 0.060 Uiso 1 1 calc R . . . .
C00S C 0.1129(4) 0.8555(5) 0.5724(4) 0.0519(13) Uani 1 1 d . . . . .
H00S H 0.0859 0.9053 0.6130 0.062 Uiso 1 1 calc R . . . .
C00T C 0.0852(4) 0.8678(5) 0.4680(5) 0.0549(14) Uani 1 1 d . . . . .
H00T H 0.0403 0.9257 0.4407 0.066 Uiso 1 1 calc R . . . .
C00U C 0.0453(4) 0.0934(5) -0.1671(4) 0.0570(14) Uani 1 1 d . . . . .
H00U H 0.0972 0.0665 -0.1922 0.068 Uiso 1 1 calc R . . . .
H00V H 0.0246 0.1732 -0.1983 0.068 Uiso 1 1 calc R . . . .
C00V C -0.0301(4) -0.0034(5) -0.1962(4) 0.0593(14) Uani 1 1 d . . . . .
H00W H -0.0106 -0.0822 -0.1643 0.089 Uiso 1 1 calc GR . . . .
H00X H -0.0443 -0.0146 -0.2671 0.089 Uiso 1 1 calc GR . . . .
H00Y H -0.0831 0.0254 -0.1756 0.089 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
S01 C006 1.757(5) . ?
S01 C00K 1.743(4) . ?
S02 C00F 1.728(4) . ?
S02 C00O 1.723(5) . ?
N003 C007 1.384(5) . ?
N003 C00G 1.398(7) . ?
N003 C00J 1.451(6) . ?
N004 C00B 1.317(6) . ?
N004 C00D 1.376(7) . ?
N005 C007 1.310(6) . ?
N005 C009 1.387(5) . ?
C006 C008 1.416(6) . ?
C006 C00C 1.388(6) . ?
C007 C00B 1.433(7) . ?
C008 C00E 1.399(8) . ?
C008 C00F 1.437(7) . ?
C009 C00D 1.419(8) . ?
C009 C00L 1.419(7) . ?
C00A C00B 1.446(7) . ?
C00A C00C 1.386(7) . ?
C00A C00G 1.424(6) . ?
C00C H00C 0.9300 . ?
C00D C00H 1.422(6) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.380(6) . ?
C00F C00K 1.366(8) . ?
C00H H00H 0.9300 . ?
C00H C00S 1.362(8) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00I C00M 1.532(7) . ?
C00I C00N 1.519(7) . ?
C00J H00D 0.9700 . ?
C00J H00F 0.9700 . ?
C00J C00N 1.532(7) . ?
C00K C00P 1.433(7) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.384(7) . ?
C00M H00G 0.9700 . ?
C00M H00I 0.9700 . ?
C00M C00Q 1.518(8) . ?
C00N H00J 0.9700 . ?
C00N H00K 0.9700 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.365(7) . ?
C00P H00P 0.9300 . ?
C00Q H00M 0.9700 . ?
C00Q H00N 0.9700 . ?
C00Q C00R 1.531(7) . ?
C00R H00Q 0.9700 . ?
C00R H00R 0.9700 . ?
C00R C00U 1.516(8) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.411(9) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9700 . ?
C00U H00V 0.9700 . ?
C00U C00V 1.521(8) . ?
C00V H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?

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
C00K S01 C006 89.9(2) . . ?
C00O S02 C00F 90.5(2) . . ?
C007 N003 C00G 108.5(4) . . ?
C007 N003 C00J 126.0(4) . . ?
C00G N003 C00J 125.6(4) . . ?
C00B N004 C00D 114.0(4) . . ?
C007 N005 C009 112.4(4) . . ?
C008 C006 S01 113.4(3) . . ?
C00C C006 S01 124.4(4) . . ?
C00C C006 C008 122.1(5) . . ?
N003 C007 C00B 108.8(4) . . ?
N005 C007 N003 125.9(5) . . ?
N005 C007 C00B 125.3(4) . . ?
C006 C008 C00F 109.2(5) . . ?
C00E C008 C006 120.8(4) . . ?
C00E C008 C00F 130.0(4) . . ?
N005 C009 C00D 123.0(5) . . ?
N005 C009 C00L 117.9(5) . . ?
C00D C009 C00L 119.1(4) . . ?
C00C C00A C00B 132.8(4) . . ?
C00C C00A C00G 121.5(4) . . ?
C00G C00A C00B 105.7(4) . . ?
N004 C00B C007 123.1(5) . . ?
N004 C00B C00A 129.7(5) . . ?
C007 C00B C00A 107.3(4) . . ?
C006 C00C H00C 121.6 . . ?
C00A C00C C006 116.7(4) . . ?
C00A C00C H00C 121.6 . . ?
N004 C00D C009 122.3(4) . . ?
N004 C00D C00H 117.9(5) . . ?
C009 C00D C00H 119.8(5) . . ?
C008 C00E H00E 121.4 . . ?
C00G C00E C008 117.2(4) . . ?
C00G C00E H00E 121.4 . . ?
C008 C00F S02 133.9(4) . . ?
C00K C00F S02 111.3(4) . . ?
C00K C00F C008 114.7(4) . . ?
N003 C00G C00A 109.8(4) . . ?
C00E C00G N003 128.7(4) . . ?
C00E C00G C00A 121.6(5) . . ?
C00D C00H H00H 120.0 . . ?
C00S C00H C00D 120.0(5) . . ?
C00S C00H H00H 120.0 . . ?
H00A C00I H00B 107.9 . . ?
C00M C00I H00A 109.1 . . ?
C00M C00I H00B 109.1 . . ?
C00N C00I H00A 109.1 . . ?
C00N C00I H00B 109.1 . . ?
C00N C00I C00M 112.4(4) . . ?
N003 C00J H00D 109.1 . . ?
N003 C00J H00F 109.1 . . ?
N003 C00J C00N 112.5(4) . . ?
H00D C00J H00F 107.8 . . ?
C00N C00J H00D 109.1 . . ?
C00N C00J H00F 109.1 . . ?
C00F C00K S01 112.8(4) . . ?
C00F C00K C00P 114.2(4) . . ?
C00P C00K S01 132.9(4) . . ?
C009 C00L H00L 120.2 . . ?
C00T C00L C009 119.7(5) . . ?
C00T C00L H00L 120.2 . . ?
C00I C00M H00G 108.5 . . ?
C00I C00M H00I 108.5 . . ?
H00G C00M H00I 107.5 . . ?
C00Q C00M C00I 114.9(4) . . ?
C00Q C00M H00G 108.5 . . ?
C00Q C00M H00I 108.5 . . ?
C00I C00N C00J 112.7(4) . . ?
C00I C00N H00J 109.0 . . ?
C00I C00N H00K 109.0 . . ?
C00J C00N H00J 109.0 . . ?
C00J C00N H00K 109.0 . . ?
H00J C00N H00K 107.8 . . ?
S02 C00O H00O 122.9 . . ?
C00P C00O S02 114.3(4) . . ?
C00P C00O H00O 122.9 . . ?
C00K C00P H00P 125.2 . . ?
C00O C00P C00K 109.6(5) . . ?
C00O C00P H00P 125.2 . . ?
C00M C00Q H00M 109.0 . . ?
C00M C00Q H00N 109.0 . . ?
C00M C00Q C00R 112.8(4) . . ?
H00M C00Q H00N 107.8 . . ?
C00R C00Q H00M 109.0 . . ?
C00R C00Q H00N 109.0 . . ?
C00Q C00R H00Q 108.4 . . ?
C00Q C00R H00R 108.4 . . ?
H00Q C00R H00R 107.5 . . ?
C00U C00R C00Q 115.4(4) . . ?
C00U C00R H00Q 108.4 . . ?
C00U C00R H00R 108.4 . . ?
C00H C00S H00S 119.6 . . ?
C00H C00S C00T 120.8(4) . . ?
C00T C00S H00S 119.6 . . ?
C00L C00T C00S 120.7(5) . . ?
C00L C00T H00T 119.7 . . ?
C00S C00T H00T 119.7 . . ?
C00R C00U H00U 109.0 . . ?
C00R C00U H00V 109.0 . . ?
C00R C00U C00V 112.8(4) . . ?
H00U C00U H00V 107.8 . . ?
C00V C00U H00U 109.0 . . ?
C00V C00U H00V 109.0 . . ?
C00U C00V H00W 109.5 . . ?
C00U C00V H00X 109.5 . . ?
C00U C00V H00Y 109.5 . . ?
H00W C00V H00X 109.5 . . ?
H00W C00V H00Y 109.5 . . ?
H00X C00V H00Y 109.5 . . ?

_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 10.692
_oxdiff_exptl_absorpt_empirical_full_min 0.260
