# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_19021301
_database_code_depnum_ccdc_archive 'CCDC 1957776'
loop_
_audit_author_name
_audit_author_address
'Organic TADF moleculae'
;Sun Yat sen University Guangzhou
China
;
_audit_update_record             
;
2019-10-07 deposited with the CCDC.	2019-11-03 downloaded from the CCDC.
;
_audit_creation_date             2019-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C31 H19 N O2'
_chemical_formula_sum            'C31 H19 N O2'
_chemical_formula_weight         437.50
_chemical_oxdiff_formula         CHNOF
_chemical_oxdiff_usercomment     OC3FN
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.1098(3)
_cell_length_b                   30.6731(11)
_cell_length_c                   8.8983(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.318(4)
_cell_angle_gamma                90
_cell_volume                     2212.89(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2810
_cell_measurement_theta_max      73.3030
_cell_measurement_theta_min      5.1150
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76277
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3131
_exptl_crystal_description       plate
_exptl_crystal_F_000             914.8028
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8393
_diffrn_reflns_theta_full        73.2884
_diffrn_reflns_theta_max         73.29
_diffrn_reflns_theta_min         5.18
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9718
_diffrn_measured_fraction_theta_max 0.9718
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  -3.00   1.00    1.00    --  -41.14 125.00 -60.00   48
  2  ω    -68.00  31.00   1.00    1.00    --  -41.14  57.00 -90.00   99
  3  ω     25.00  79.00   1.00    1.00    --   41.14-125.00  60.00   54
  4  ω    101.00 167.00   1.00    2.00    --  106.22 125.00 -30.00   66
  5  ω     77.00 157.00   1.00    2.00    --  106.22  61.00  90.00   80
  6  ω     30.00 134.00   1.00   15.00    --  106.22 -30.00 -90.00  104
  7  ω     37.00 124.00   1.00   15.00    --  106.22 -30.00  60.00   87
  8  ω     10.00  36.00   1.00    4.00    --   41.14  77.00 -30.00   26
  9  ω    114.00 140.00   1.00   15.00    --  106.22 -15.00  90.00   26
 10  ω     39.00  92.00   1.00   15.00    --  106.22 -15.00  90.00   53
;
_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      -0.0778893000
_diffrn_orient_matrix_UB_12      -0.0322465000
_diffrn_orient_matrix_UB_13      -0.1138643000
_diffrn_orient_matrix_UB_21      -0.1620770000
_diffrn_orient_matrix_UB_22      0.0008913000
_diffrn_orient_matrix_UB_23      0.0869288000
_diffrn_orient_matrix_UB_31      -0.0614087000
_diffrn_orient_matrix_UB_32      0.0385023000
_diffrn_orient_matrix_UB_33      -0.0972644000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                3173
_reflns_number_total             4305
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_threshold_expression     I>=2u(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.3060
_refine_diff_density_min         -0.2140
_refine_diff_density_rms         0.0479
_refine_ls_d_res_high            0.8049
_refine_ls_d_res_low             8.5439
_refine_ls_goodness_of_fit_ref   1.1380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.1380
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1888
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00E(H00E), C00A(H00A), C00R(H00R), C00Q(H00Q), C00N(H00N),
 C00K(H00K), C00G(H00G), C00H(H00H), C009(H009), C007(H007), C00O(H00O),
 C00U(H00U), C00W(H00W), C00T(H00T), C00S(H00S), C00Y(H00Y), C00X(H00X),
 C00V(H00V)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O001 O -0.1421(2) 0.49466(6) 0.70288(18) 0.0686(5) Uani 1.000000 .
O002 O 0.5682(2) 0.55342(7) 0.88604(19) 0.0759(5) Uani 1.000000 .
N003 N 0.8536(3) 0.65999(6) 0.3432(2) 0.0641(5) Uani 1.000000 .
C004 C 0.1201(3) 0.49060(6) 0.8036(2) 0.0501(4) Uani 1.000000 .
C005 C 0.3356(3) 0.53956(7) 0.7319(2) 0.0519(4) Uani 1.000000 .
C006 C 0.5853(3) 0.58507(6) 0.6473(2) 0.0524(5) Uani 1.000000 .
C007 C 0.5891(3) 0.57329(6) 0.4966(2) 0.0529(5) Uani 1.000000 .
C008 C 0.0223(3) 0.45635(7) 0.8696(2) 0.0535(5) Uani 1.000000 .
C009 C 0.6778(3) 0.59788(6) 0.3957(2) 0.0545(5) Uani 1.000000 .
C00A C 0.2814(3) 0.50512(6) 0.8217(2) 0.0518(5) Uani 1.000000 .
C00B C 0.7599(3) 0.63515(7) 0.4444(2) 0.0552(5) Uani 1.000000 .
C00C C 0.5008(3) 0.55813(7) 0.7632(2) 0.0554(5) Uani 1.000000 .
C00D C 0.0137(3) 0.51218(7) 0.7028(2) 0.0560(5) Uani 1.000000 .
C00E C 0.2256(3) 0.55883(7) 0.6278(2) 0.0575(5) Uani 1.000000 .
C00F C -0.1336(3) 0.46072(8) 0.8040(2) 0.0626(5) Uani 1.000000 .
C00G C 0.6706(3) 0.62197(7) 0.6950(2) 0.0605(5) Uani 1.000000 .
C00H C 0.7542(3) 0.64751(7) 0.5941(3) 0.0601(5) Uani 1.000000 .
C00I C 0.7973(3) 0.67715(7) 0.2066(3) 0.0658(6) Uani 1.000000 .
C00J C 1.0160(3) 0.67349(7) 0.3687(4) 0.0737(7) Uani 1.000000 .
C00K C 0.0518(3) 0.42352(7) 0.9739(3) 0.0616(5) Uani 1.000000 .
C00L C 0.9266(4) 0.70182(7) 0.1447(3) 0.0814(9) Uani 1.000000 .
C00M C 0.0631(3) 0.54625(8) 0.6136(2) 0.0627(5) Uani 1.000000 .
C00N C -0.0770(3) 0.39590(8) 1.0073(3) 0.0715(6) Uani 1.000000 .
C00O C 0.6427(4) 0.67435(8) 0.1383(3) 0.0744(7) Uani 1.000000 .
C00P C 1.0662(4) 0.69917(8) 0.2483(4) 0.0828(9) Uani 1.000000 .
C00Q C -0.2314(4) 0.40074(10) 0.9411(3) 0.0780(7) Uani 1.000000 .
C00R C -0.2644(3) 0.43337(11) 0.8378(3) 0.0779(7) Uani 1.000000 .
C00S C 1.1226(4) 0.66417(9) 0.4889(5) 0.0885(9) Uani 1.000000 .
C00T C 0.8973(6) 0.72304(9) 0.0080(4) 0.1031(13) Uani 1.000000 .
C00U C 0.6180(6) 0.69678(10) 0.0038(3) 0.0963(11) Uani 1.000000 .
C00V C 1.2260(6) 0.71637(10) 0.2495(6) 0.1101(15) Uani 1.000000 .
C00W C 0.7443(7) 0.72047(10) -0.0600(4) 0.1092(14) Uani 1.000000 .
C00X C 1.3300(5) 0.70735(14) 0.3688(7) 0.1248(18) Uani 1.000000 .
C00Y C 1.2804(4) 0.68163(12) 0.4858(6) 0.1096(13) Uani 1.000000 .
H00M H -0.0098(3) 0.56009(8) 0.5470(2) 0.0753(7) Uiso 1.000000 R
H00E H 0.2638(3) 0.58093(7) 0.5661(2) 0.0691(6) Uiso 1.000000 R
H00A H 0.3524(3) 0.49222(6) 0.8922(2) 0.0621(5) Uiso 1.000000 R
H00R H -0.3684(3) 0.43687(11) 0.7933(3) 0.0935(9) Uiso 1.000000 R
H00Q H -0.3151(4) 0.38160(10) 0.9667(3) 0.0936(9) Uiso 1.000000 R
H00N H -0.0590(3) 0.37348(8) 1.0761(3) 0.0858(8) Uiso 1.000000 R
H00K H 0.1551(3) 0.42018(7) 1.0201(3) 0.0740(6) Uiso 1.000000 R
H00G H 0.6714(3) 0.62961(7) 0.7962(2) 0.0726(6) Uiso 1.000000 R
H00H H 0.8066(3) 0.67291(7) 0.6264(3) 0.0722(6) Uiso 1.000000 R
H009 H 0.6823(3) 0.58940(6) 0.2956(2) 0.0654(6) Uiso 1.000000 R
H007 H 0.5318(3) 0.54875(6) 0.4632(2) 0.0635(6) Uiso 1.000000 R
H00O H 0.5587(4) 0.65814(8) 0.1807(3) 0.0893(9) Uiso 1.000000 R
H00U H 0.5150(6) 0.69590(10) -0.0442(3) 0.1155(13) Uiso 1.000000 R
H00W H 0.7247(7) 0.73487(10) -0.1506(4) 0.1311(17) Uiso 1.000000 R
H00T H 0.9810(6) 0.73882(9) -0.0367(4) 0.1237(15) Uiso 1.000000 R
H00S H 1.0894(4) 0.64687(9) 0.5685(5) 0.1062(11) Uiso 1.000000 R
H00Y H 1.3542(4) 0.67578(12) 0.5648(6) 0.1316(16) Uiso 1.000000 R
H00X H 1.4362(5) 0.71884(14) 0.3707(7) 0.150(2) Uiso 1.000000 R
H00V H 1.2611(6) 0.73366(10) 0.1706(6) 0.1322(18) Uiso 1.000000 R


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
O001 C00D 1.373(3) . ?
O001 C00F 1.377(3) . ?
O002 C00C 1.219(3) . ?
N003 C00B 1.415(3) . ?
N003 C00I 1.392(3) . ?
N003 C00J 1.395(4) . ?
C004 C008 1.449(3) . ?
C004 C00A 1.388(3) . ?
C004 C00D 1.397(3) . ?
C005 C00A 1.401(3) . ?
C005 C00C 1.476(3) . ?
C005 C00E 1.402(3) . ?
C006 C007 1.390(3) . ?
C006 C00C 1.500(3) . ?
C006 C00G 1.388(3) . ?
C007 C009 1.386(3) . ?
C007 H007 0.9300 . ?
C008 C00F 1.387(3) . ?
C008 C00K 1.386(3) . ?
C009 C00B 1.387(3) . ?
C009 H009 0.9300 . ?
C00A H00A 0.9300 . ?
C00B C00H 1.386(3) . ?
C00D C00M 1.377(3) . ?
C00E C00M 1.376(3) . ?
C00E H00E 0.9300 . ?
C00F C00R 1.390(4) . ?
C00G C00H 1.382(3) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I C00L 1.415(3) . ?
C00I C00O 1.383(4) . ?
C00J C00P 1.398(4) . ?
C00J C00S 1.389(5) . ?
C00K C00N 1.382(3) . ?
C00K H00K 0.9300 . ?
C00L C00P 1.446(5) . ?
C00L C00T 1.395(5) . ?
C00M H00M 0.9300 . ?
C00N C00Q 1.379(4) . ?
C00N H00N 0.9300 . ?
C00O C00U 1.391(4) . ?
C00O H00O 0.9300 . ?
C00P C00V 1.399(5) . ?
C00Q C00R 1.381(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S C00Y 1.388(5) . ?
C00S H00S 0.9300 . ?
C00T C00W 1.370(6) . ?
C00T H00T 0.9300 . ?
C00U C00W 1.388(6) . ?
C00U H00U 0.9300 . ?
C00V C00X 1.369(7) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X C00Y 1.374(7) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?

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
C00F O001 C00D 105.33(17) . . ?
C00I N003 C00B 126.1(2) . . ?
C00J N003 C00B 125.1(2) . . ?
C00J N003 C00I 108.6(2) . . ?
C00A C004 C008 135.15(19) . . ?
C00D C004 C008 105.55(18) . . ?
C00D C004 C00A 119.29(19) . . ?
C00C C005 C00A 118.56(18) . . ?
C00E C005 C00A 119.4(2) . . ?
C00E C005 C00C 121.53(19) . . ?
C00C C006 C007 122.75(18) . . ?
C00G C006 C007 119.03(19) . . ?
C00G C006 C00C 118.13(19) . . ?
C009 C007 C006 120.44(18) . . ?
H007 C007 C006 119.78(12) . . ?
H007 C007 C009 119.78(12) . . ?
C00F C008 C004 105.15(19) . . ?
C00K C008 C004 135.3(2) . . ?
C00K C008 C00F 119.6(2) . . ?
C00B C009 C007 119.90(19) . . ?
H009 C009 C007 120.05(12) . . ?
H009 C009 C00B 120.05(12) . . ?
C005 C00A C004 118.87(19) . . ?
H00A C00A C004 120.57(12) . . ?
H00A C00A C005 120.57(12) . . ?
C009 C00B N003 120.4(2) . . ?
C00H C00B N003 119.7(2) . . ?
C00H C00B C009 119.94(19) . . ?
C005 C00C O002 120.66(19) . . ?
C006 C00C O002 118.6(2) . . ?
C006 C00C C005 120.67(17) . . ?
C004 C00D O001 111.7(2) . . ?
C00M C00D O001 125.3(2) . . ?
C00M C00D C004 123.1(2) . . ?
C00M C00E C005 122.4(2) . . ?
H00E C00E C005 118.79(13) . . ?
H00E C00E C00M 118.79(13) . . ?
C008 C00F O001 112.3(2) . . ?
C00R C00F O001 124.8(2) . . ?
C00R C00F C008 122.9(2) . . ?
C00H C00G C006 120.8(2) . . ?
H00G C00G C006 119.61(13) . . ?
H00G C00G C00H 119.61(13) . . ?
C00G C00H C00B 119.83(19) . . ?
H00H C00H C00B 120.09(12) . . ?
H00H C00H C00G 120.09(13) . . ?
C00L C00I N003 108.1(3) . . ?
C00O C00I N003 129.5(2) . . ?
C00O C00I C00L 122.3(3) . . ?
C00P C00J N003 109.5(3) . . ?
C00S C00J N003 129.3(3) . . ?
C00S C00J C00P 121.3(3) . . ?
C00N C00K C008 118.0(2) . . ?
H00K C00K C008 121.00(14) . . ?
H00K C00K C00N 121.00(16) . . ?
C00P C00L C00I 107.4(2) . . ?
C00T C00L C00I 118.4(4) . . ?
C00T C00L C00P 134.2(3) . . ?
C00E C00M C00D 116.8(2) . . ?
H00M C00M C00D 121.61(13) . . ?
H00M C00M C00E 121.61(13) . . ?
C00Q C00N C00K 121.7(3) . . ?
H00N C00N C00K 119.15(16) . . ?
H00N C00N C00Q 119.15(16) . . ?
C00U C00O C00I 117.3(3) . . ?
H00O C00O C00I 121.36(14) . . ?
H00O C00O C00U 121.4(2) . . ?
C00L C00P C00J 106.4(2) . . ?
C00V C00P C00J 119.5(4) . . ?
C00V C00P C00L 134.1(3) . . ?
C00R C00Q C00N 121.5(2) . . ?
H00Q C00Q C00N 119.26(16) . . ?
H00Q C00Q C00R 119.26(16) . . ?
C00Q C00R C00F 116.4(3) . . ?
H00R C00R C00F 121.81(17) . . ?
H00R C00R C00Q 121.81(16) . . ?
C00Y C00S C00J 117.6(4) . . ?
H00S C00S C00J 121.22(17) . . ?
H00S C00S C00Y 121.2(3) . . ?
C00W C00T C00L 119.5(3) . . ?
H00T C00T C00L 120.2(3) . . ?
H00T C00T C00W 120.25(18) . . ?
C00W C00U C00O 121.2(4) . . ?
H00U C00U C00O 119.4(2) . . ?
H00U C00U C00W 119.4(3) . . ?
C00X C00V C00P 119.0(4) . . ?
H00V C00V C00P 120.5(3) . . ?
H00V C00V C00X 120.5(2) . . ?
C00U C00W C00T 121.3(3) . . ?
H00W C00W C00T 119.36(18) . . ?
H00W C00W C00U 119.4(3) . . ?
C00Y C00X C00V 121.2(4) . . ?
H00X C00X C00V 119.4(2) . . ?
H00X C00X C00Y 119.4(3) . . ?
C00X C00Y C00S 121.5(4) . . ?
H00Y C00Y C00S 119.2(3) . . ?
H00Y C00Y C00X 119.2(3) . . ?

_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 1.944
_oxdiff_exptl_absorpt_empirical_full_min 0.611
