# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_635_cry1
_database_code_depnum_ccdc_archive 'CCDC 2365344'
loop_
_audit_author_name
_audit_author_address
'Tienan Jin'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            BPTFT
_chemical_name_systematic        
"2,5-bis(5-{[1,1'-biphenyl]-4-yl} thiophen-2-yl)furan"
_chemical_formula_moiety         'C36 H24 O S2'
_chemical_formula_sum            'C36 H24 O S2'
_chemical_formula_weight         536.67
_chemical_melting_point          663
_chemical_oxdiff_formula         'C36 H24 O1 S2'
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                   7.4848(3)
_cell_length_b                   5.6361(2)
_cell_length_c                   59.169(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.977(4)
_cell_angle_gamma                90
_cell_volume                     2495.67(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2050
_cell_measurement_theta_min      3.7220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (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_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            22807
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.222
_diffrn_reflns_theta_min         2.988
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  46.00   0.20    0.20    --    5.00 -57.00 -90.00  650
  2  ω   -126.00   7.00   0.20    0.20    --  -36.30 -68.00-135.22  665
  3  ω   -147.00 -14.00   0.20    0.20    --  -58.00 -71.00-137.95  665
  4  ω   -151.00 -18.00   0.20    0.20    --  -62.00 -72.00 142.26  665
  5  ω   -151.00 -18.00   0.20    0.20    --  -62.00 -72.00 102.06  665
  6  ω   -155.00 -22.00   0.20    0.20    --  -66.00 -71.00-173.19  665
  7  ω   -155.00 -23.00   0.20    0.20    --  -66.00 -69.00-165.51  660
  8  ω   -105.00 -17.00   0.20    0.40    -- -106.00  72.00 -60.31  440
  9  ω   -106.00 -21.00   0.20    0.40    -- -110.00  72.00-150.00  425
 10  ω   -106.00 -21.00   0.20    0.40    -- -110.00  72.00-180.00  425
 11  ω   -199.00-121.00   0.20    0.40    -- -110.00  38.00 -90.00  390
 12  ω   -199.00-121.00   0.20    0.40    -- -110.00  38.00  60.00  390
 13  ω   -199.00 -69.00   0.20    0.40    -- -110.00 -62.00-150.78  650
 14  ω    -94.00 -68.00   0.20    0.40    -- -110.00  72.00 150.00  130
 15  ω    -53.00 -21.00   0.20    0.40    -- -110.00  72.00 -60.00  160
 16  ω   -106.00 -67.00   0.20    0.40    -- -110.00  72.00 -60.00  195
 17  ω   -105.00 -61.00   0.20    0.40    -- -110.00  72.00-120.00  220
 18  ω    -57.00 -32.00   0.20    0.40    -- -110.00  57.00  60.00  125
 19  ω   -145.00 -28.00   0.20    0.40    -- -110.00 -40.00 -39.01  585
 20  ω    -73.00 -47.00   0.20    0.40    -- -110.00  57.00 120.00  130
 21  ω    -71.00 -21.00   0.20    0.40    -- -110.00  55.00 112.42  250
 22  ω    -90.00 -59.00   0.20    0.40    -- -110.00  72.00 120.00  155
 23  ω   -152.00-121.00   0.20    0.40    -- -110.00 -72.00 120.00  155
 24  ω   -153.00-120.00   0.20    0.40    -- -110.00 -57.00-120.00  165
 25  ω   -192.00 -69.00   0.20    0.40    -- -110.00 -64.00 143.62  615
 26  ω    -85.00 -58.00   0.20    0.40    -- -110.00  57.00  60.00  135
 27  ω   -102.00 -58.00   0.20    0.40    -- -110.00  72.00 -30.00  220
 28  ω   -104.00 -72.00   0.20    0.40    -- -110.00  71.00  79.09  160
 29  ω    -51.00 -21.00   0.20    0.40    -- -110.00  57.00 -90.00  150
 30  ω   -162.00-136.00   0.20    0.40    -- -110.00 -19.00 150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0256348000
_diffrn_orient_matrix_UB_12      -0.2682952000
_diffrn_orient_matrix_UB_13      -0.0036772000
_diffrn_orient_matrix_UB_21      0.0561161000
_diffrn_orient_matrix_UB_22      -0.0287135000
_diffrn_orient_matrix_UB_23      0.0250093000
_diffrn_orient_matrix_UB_31      -0.1964863000
_diffrn_orient_matrix_UB_32      -0.0435609000
_diffrn_orient_matrix_UB_33      0.0062136000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4363
_reflns_number_total             4626
_reflns_odcompleteness_completeness 97.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (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         0.895
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      1.136
_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)+(0.1239P)²+12.9851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2642
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9035(19)
 0.0965(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00B(H00B), C00E(H00E), C00H(H00H), C00J(H00J),
 C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013)
;
_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
S001 S 0.80378(17) 0.3481(2) 0.80482(2) 0.0211(4) Uani 1 1 d . . . . .
S002 S 0.83810(17) 0.3644(2) 0.67573(2) 0.0217(4) Uani 1 1 d . . . . .
O003 O 0.7345(5) 0.5236(7) 0.74000(6) 0.0215(8) Uani 1 1 d . . . . .
C004 C 0.7583(7) 0.5666(9) 0.63367(9) 0.0202(11) Uani 1 1 d . . . . .
C005 C 0.7591(7) 0.5328(9) 0.58560(9) 0.0203(11) Uani 1 1 d . . . . .
C006 C 0.7569(7) 0.5164(10) 0.56049(9) 0.0217(11) Uani 1 1 d . . . . .
C007 C 0.6368(7) 0.7443(9) 0.80810(9) 0.0198(11) Uani 1 1 d . . . . .
H007 H 0.582981 0.879553 0.813873 0.024 Uiso 1 1 calc R . . . .
C008 C 0.7894(7) 0.3967(9) 0.72158(8) 0.0198(11) Uani 1 1 d . . . . .
C009 C 0.7329(7) 0.5645(9) 0.84609(9) 0.0192(10) Uani 1 1 d . . . . .
C00A C 0.6826(8) 0.7412(10) 0.61992(10) 0.0269(12) Uani 1 1 d . . . . .
H00A H 0.630261 0.872653 0.626623 0.032 Uiso 1 1 calc R . . . .
C00B C 0.6816(6) 0.7146(9) 0.69439(9) 0.0197(11) Uani 1 1 d . . . . .
H00B H 0.635097 0.817121 0.705114 0.024 Uiso 1 1 calc R . . . .
C00C C 0.7180(7) 0.5734(9) 0.82150(9) 0.0206(11) Uani 1 1 d . . . . .
C00D C 0.7282(7) 0.4841(10) 0.78018(9) 0.0208(11) Uani 1 1 d . . . . .
C00E C 0.6436(7) 0.6935(10) 0.78496(9) 0.0216(11) Uani 1 1 d . . . . .
H00E H 0.595337 0.792612 0.773871 0.026 Uiso 1 1 calc R . . . .
C00F C 0.7440(7) 0.5423(9) 0.89428(9) 0.0199(11) Uani 1 1 d . . . . .
C00G C 0.7459(7) 0.5272(9) 0.91931(9) 0.0208(11) Uani 1 1 d . . . . .
C00H C 0.8362(8) 0.3582(10) 0.59947(9) 0.0257(12) Uani 1 1 d . . . . .
H00H H 0.888689 0.226792 0.592780 0.031 Uiso 1 1 calc R . . . .
C00I C 0.7505(7) 0.5845(9) 0.65829(9) 0.0214(11) Uani 1 1 d . . . . .
C00J C 0.6600(8) 0.6970(10) 0.93241(10) 0.0260(12) Uani 1 1 d . . . . .
H00J H 0.601956 0.822930 0.925266 0.031 Uiso 1 1 calc R . . . .
C00K C 0.7651(7) 0.5066(10) 0.69979(9) 0.0208(11) Uani 1 1 d . . . . .
C00L C 0.6829(8) 0.7257(10) 0.59688(10) 0.0279(13) Uani 1 1 d . . . . .
H00L H 0.630878 0.847139 0.588397 0.033 Uiso 1 1 calc R . . . .
C00M C 0.7674(7) 0.3825(10) 0.75862(9) 0.0212(11) Uani 1 1 d . . . . .
C00N C 0.6590(8) 0.7423(10) 0.85930(10) 0.0251(12) Uani 1 1 d . . . . .
H00N H 0.604802 0.871679 0.852239 0.030 Uiso 1 1 calc R . . . .
C00O C 0.6663(8) 0.6824(10) 0.54714(9) 0.0262(12) Uani 1 1 d . . . . .
H00O H 0.604867 0.805023 0.554086 0.031 Uiso 1 1 calc R . . . .
C00P C 0.6639(8) 0.7317(10) 0.88257(9) 0.0260(12) Uani 1 1 d . . . . .
H00P H 0.612547 0.854104 0.890762 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.8387(7) 0.1724(9) 0.75206(9) 0.0225(11) Uani 1 1 d . . . . .
H00Q H 0.872348 0.046982 0.761418 0.027 Uiso 1 1 calc R . . . .
C00R C 0.8370(8) 0.3744(10) 0.62262(9) 0.0257(12) Uani 1 1 d . . . . .
H00R H 0.890982 0.254948 0.631163 0.031 Uiso 1 1 calc R . . . .
C00S C 0.8142(8) 0.3752(10) 0.85759(9) 0.0261(12) Uani 1 1 d . . . . .
H00S H 0.865496 0.253227 0.849331 0.031 Uiso 1 1 calc R . . . .
C00T C 0.7550(8) 0.4882(11) 0.51309(9) 0.0283(12) Uani 1 1 d . . . . .
H00T H 0.755754 0.480254 0.497396 0.034 Uiso 1 1 calc R . . . .
C00U C 0.6729(7) 0.7588(10) 0.67110(9) 0.0216(11) Uani 1 1 d . . . . .
H00U H 0.619661 0.893356 0.664875 0.026 Uiso 1 1 calc R . . . .
C00V C 0.8517(7) 0.1811(10) 0.72829(9) 0.0226(11) Uani 1 1 d . . . . .
H00V H 0.894840 0.061800 0.718994 0.027 Uiso 1 1 calc R . . . .
C00W C 0.8202(8) 0.3649(10) 0.88088(9) 0.0266(12) Uani 1 1 d . . . . .
H00W H 0.876320 0.236781 0.887898 0.032 Uiso 1 1 calc R . . . .
C00X C 0.7470(7) 0.5005(11) 0.96679(9) 0.0260(12) Uani 1 1 d . . . . .
H00X H 0.748594 0.492828 0.982494 0.031 Uiso 1 1 calc R . . . .
C00Y C 0.8330(8) 0.3290(11) 0.95417(10) 0.0295(13) Uani 1 1 d . . . . .
H00Y H 0.891390 0.204041 0.961412 0.035 Uiso 1 1 calc R . . . .
C00Z C 0.6588(8) 0.6830(11) 0.95568(10) 0.0281(13) Uani 1 1 d . . . . .
H00Z H 0.598338 0.797113 0.963947 0.034 Uiso 1 1 calc R . . . .
C010 C 0.8321(8) 0.3433(10) 0.93092(9) 0.0265(12) Uani 1 1 d . . . . .
H010 H 0.890755 0.227024 0.922719 0.032 Uiso 1 1 calc R . . . .
C011 C 0.6657(8) 0.6693(11) 0.52392(10) 0.0300(13) Uani 1 1 d . . . . .
H011 H 0.604658 0.783113 0.515425 0.036 Uiso 1 1 calc R . . . .
C012 C 0.8425(8) 0.3205(11) 0.52596(10) 0.0315(13) Uani 1 1 d . . . . .
H012 H 0.900839 0.196128 0.518850 0.038 Uiso 1 1 calc R . . . .
C013 C 0.8455(8) 0.3330(11) 0.54920(10) 0.0288(13) Uani 1 1 d . . . . .
H013 H 0.907143 0.218419 0.557528 0.035 Uiso 1 1 calc R . . . .


_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
S001 C00C 1.738(6) . ?
S001 C00D 1.733(5) . ?
S002 C00I 1.735(5) . ?
S002 C00K 1.731(5) . ?
O003 C008 1.372(6) . ?
O003 C00M 1.378(6) . ?
C004 C00A 1.391(8) . ?
C004 C00I 1.462(7) . ?
C004 C00R 1.401(8) . ?
C005 C006 1.488(7) . ?
C005 C00H 1.400(8) . ?
C005 C00L 1.402(8) . ?
C006 C00O 1.393(8) . ?
C006 C013 1.404(8) . ?
C007 C00C 1.382(7) . ?
C007 C00E 1.401(8) . ?
C008 C00K 1.439(7) . ?
C008 C00V 1.359(8) . ?
C009 C00C 1.458(7) . ?
C009 C00N 1.392(8) . ?
C009 C00S 1.399(7) . ?
C00A C00L 1.366(8) . ?
C00B C00K 1.364(7) . ?
C00B C00U 1.401(8) . ?
C00D C00E 1.371(8) . ?
C00D C00M 1.433(7) . ?
C00F C00G 1.483(7) . ?
C00F C00P 1.402(7) . ?
C00F C00W 1.403(7) . ?
C00G C00J 1.396(8) . ?
C00G C010 1.395(8) . ?
C00H C00R 1.373(8) . ?
C00I C00U 1.375(7) . ?
C00J C00Z 1.379(8) . ?
C00M C00Q 1.358(8) . ?
C00N C00P 1.378(8) . ?
C00O C011 1.376(8) . ?
C00Q C00V 1.412(8) . ?
C00S C00W 1.379(8) . ?
C00T C011 1.383(8) . ?
C00T C012 1.373(8) . ?
C00X C00Y 1.387(8) . ?
C00X C00Z 1.383(8) . ?
C00Y C010 1.378(8) . ?
C012 C013 1.376(8) . ?

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
C00D S001 C00C 92.1(3) . . ?
C00K S002 C00I 92.1(3) . . ?
C008 O003 C00M 106.4(4) . . ?
C00A C004 C00I 120.7(5) . . ?
C00A C004 C00R 116.4(5) . . ?
C00R C004 C00I 122.8(5) . . ?
C00H C005 C006 122.6(5) . . ?
C00H C005 C00L 115.7(5) . . ?
C00L C005 C006 121.7(5) . . ?
C00O C006 C005 121.4(5) . . ?
C00O C006 C013 117.0(5) . . ?
C013 C006 C005 121.6(5) . . ?
C00C C007 C00E 113.3(5) . . ?
O003 C008 C00K 116.9(5) . . ?
C00V C008 O003 109.9(4) . . ?
C00V C008 C00K 133.2(5) . . ?
C00N C009 C00C 120.7(5) . . ?
C00N C009 C00S 116.7(5) . . ?
C00S C009 C00C 122.5(5) . . ?
C00L C00A C004 122.1(5) . . ?
C00K C00B C00U 113.4(5) . . ?
C007 C00C S001 110.3(4) . . ?
C007 C00C C009 128.5(5) . . ?
C009 C00C S001 121.3(4) . . ?
C00E C00D S001 110.6(4) . . ?
C00E C00D C00M 129.0(5) . . ?
C00M C00D S001 120.2(4) . . ?
C00D C00E C007 113.7(5) . . ?
C00P C00F C00G 122.3(5) . . ?
C00P C00F C00W 116.0(5) . . ?
C00W C00F C00G 121.8(5) . . ?
C00J C00G C00F 121.2(5) . . ?
C010 C00G C00F 122.0(5) . . ?
C010 C00G C00J 116.7(5) . . ?
C00R C00H C005 122.2(5) . . ?
C004 C00I S002 121.5(4) . . ?
C00U C00I S002 110.0(4) . . ?
C00U C00I C004 128.5(5) . . ?
C00Z C00J C00G 121.8(5) . . ?
C008 C00K S002 120.1(4) . . ?
C00B C00K S002 110.8(4) . . ?
C00B C00K C008 129.1(5) . . ?
C00A C00L C005 122.1(5) . . ?
O003 C00M C00D 116.4(5) . . ?
C00Q C00M O003 109.9(5) . . ?
C00Q C00M C00D 133.6(5) . . ?
C00P C00N C009 121.7(5) . . ?
C011 C00O C006 121.6(5) . . ?
C00N C00P C00F 122.1(5) . . ?
C00M C00Q C00V 106.8(5) . . ?
C00H C00R C004 121.5(5) . . ?
C00W C00S C009 121.6(5) . . ?
C012 C00T C011 118.8(5) . . ?
C00I C00U C00B 113.7(5) . . ?
C008 C00V C00Q 107.0(5) . . ?
C00S C00W C00F 121.9(5) . . ?
C00Z C00X C00Y 119.0(5) . . ?
C010 C00Y C00X 120.2(5) . . ?
C00J C00Z C00X 120.4(5) . . ?
C00Y C010 C00G 121.9(5) . . ?
C00O C011 C00T 120.6(5) . . ?
C00T C012 C013 121.2(6) . . ?
C012 C013 C006 120.9(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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.949
_oxdiff_exptl_absorpt_empirical_full_min 0.400
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9035(19)
2 0.0965(19)

_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       Luminescent
