# Electronic Supplementary Material (ESI) for ChemComm.
# 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_b214-se
_database_code_depnum_ccdc_archive 'CCDC 2020934'
loop_
_audit_author_name
_audit_author_address
'Yajun Wang'
;The Cambridge Crystallographer 
China
;
_audit_update_record             
;
2020-08-01 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2019-12-27
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 N O Se'
_chemical_formula_sum            'C22 H17 N O Se'
_chemical_formula_weight         390.32
_chemical_absolute_configuration ?
_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'
Se Se -0.0929 2.2259 '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                   5.5032(6)
_cell_length_b                   14.7847(17)
_cell_length_c                   21.373(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1739.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6010
_cell_measurement_theta_min      2.7640
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7561
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.352
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  82.00   1.00    6.50    --   11.74  57.00  60.00   90
  2  ω    -63.00  37.00   1.00    6.50    --   11.74 -77.00 -60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029592000
_diffrn_orient_matrix_UB_12      0.0028738000
_diffrn_orient_matrix_UB_13      0.0331030000
_diffrn_orient_matrix_UB_21      -0.0016436000
_diffrn_orient_matrix_UB_22      -0.0479302000
_diffrn_orient_matrix_UB_23      0.0020418000
_diffrn_orient_matrix_UB_31      0.1287702000
_diffrn_orient_matrix_UB_32      -0.0005616000
_diffrn_orient_matrix_UB_33      0.0007651000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.674
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                2062
_reflns_number_total             3031
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 572 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.011
_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)+(0.0423P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C21(H21), C20(H20), C17(H17), C18(H18), C8(H8), C19(H19),
 C9(H9), C6(H6), C4(H4), C5(H5), C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
Se1 Se 0.75064(17) 0.61251(6) 0.31547(4) 0.0703(4) Uani 1 1 d . . . . .
O1 O -0.0226(10) 0.6319(4) 0.5114(2) 0.0650(17) Uani 1 1 d . . . . .
N1 N 0.1673(11) 0.6850(4) 0.4248(3) 0.0523(18) Uani 1 1 d . . . . .
C16 C 0.6333(15) 0.5285(6) 0.2541(3) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.2858(15) 0.4786(5) 0.5173(3) 0.0505(19) Uani 1 1 d . . . . .
H12 H 0.164694 0.484450 0.547398 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4440(13) 0.4059(6) 0.5205(4) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.4260(15) 0.3390(6) 0.5723(4) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.3043(13) 0.5440(5) 0.4697(3) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.3413(14) 0.6766(6) 0.3796(4) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.351243 0.721203 0.348991 0.064 Uiso 1 1 calc R U . . .
C21 C 0.7615(17) 0.5243(5) 0.1993(3) 0.0565(19) Uani 1 1 d . . . . .
H21 H 0.896613 0.561150 0.193667 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4901(14) 0.5379(6) 0.4244(4) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.4999(14) 0.6067(7) 0.3769(3) 0.055(2) Uani 1 1 d . . . . .
C20 C 0.6925(16) 0.4663(6) 0.1529(4) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.783348 0.462921 0.116255 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4288(15) 0.4759(6) 0.2614(4) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.336522 0.480016 0.297761 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1361(15) 0.6214(6) 0.4722(4) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.3619(17) 0.4173(6) 0.2144(4) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.227371 0.380105 0.220089 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6183(15) 0.3999(6) 0.4739(4) 0.062(2) Uani 1 1 d . . . . .
H8 H 0.721976 0.350263 0.473887 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4881(18) 0.4125(6) 0.1599(4) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.438536 0.373906 0.128002 0.078 Uiso 1 1 calc R U . . .
C22 C 0.0072(17) 0.7646(6) 0.4255(4) 0.064(2) Uani 1 1 d . . . . .
H22A H 0.058702 0.805401 0.457815 0.096 Uiso 1 1 calc R U . . .
H22B H -0.156924 0.745803 0.433366 0.096 Uiso 1 1 calc R U . . .
H22C H 0.015283 0.794664 0.385706 0.096 Uiso 1 1 calc R U . . .
C9 C 0.6452(15) 0.4636(6) 0.4281(4) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.769298 0.457176 0.398926 0.073 Uiso 1 1 calc R U . . .
C6 C 0.239(2) 0.3390(6) 0.6146(4) 0.074(2) Uani 1 1 d . . . . .
H6 H 0.116311 0.381687 0.609709 0.088 Uiso 1 1 calc R U . . .
C4 C 0.402(2) 0.2148(7) 0.6718(5) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.397348 0.174126 0.704924 0.098 Uiso 1 1 calc R U . . .
C5 C 0.223(2) 0.2781(6) 0.6648(4) 0.077(3) Uani 1 1 d . . . . .
H5 H 0.093264 0.280770 0.692741 0.092 Uiso 1 1 calc R U . . .
C2 C 0.6030(17) 0.2723(7) 0.5809(5) 0.074(3) Uani 1 1 d . . . . .
H2 H 0.732970 0.268630 0.553160 0.088 Uiso 1 1 calc R U . . .
C3 C 0.587(2) 0.2118(8) 0.6299(6) 0.091(4) Uani 1 1 d . . . . .
H3 H 0.706858 0.167848 0.634399 0.110 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
Se1 C16 1.918(8) . ?
Se1 C15 1.907(7) . ?
O1 C13 1.220(9) . ?
N1 C14 1.366(9) . ?
N1 C13 1.393(10) . ?
N1 C22 1.471(10) . ?
C16 C21 1.369(10) . ?
C16 C17 1.377(10) . ?
C12 H12 0.9300 . ?
C12 C7 1.385(10) . ?
C12 C11 1.407(10) . ?
C7 C1 1.489(11) . ?
C7 C8 1.384(11) . ?
C1 C6 1.368(12) . ?
C1 C2 1.398(11) . ?
C11 C10 1.411(10) . ?
C11 C13 1.474(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.353(11) . ?
C21 H21 0.9300 . ?
C21 C20 1.365(10) . ?
C10 C15 1.438(11) . ?
C10 C9 1.394(11) . ?
C20 H20 0.9300 . ?
C20 C19 1.386(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.358(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(11) . ?
C19 H19 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.405(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(13) . ?
C4 C3 1.356(13) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.381(13) . ?
C3 H3 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
C15 Se1 C16 101.4(3) . . ?
C14 N1 C13 122.7(7) . . ?
C14 N1 C22 120.0(7) . . ?
C13 N1 C22 117.3(7) . . ?
C21 C16 Se1 116.2(6) . . ?
C21 C16 C17 119.5(8) . . ?
C17 C16 Se1 124.3(6) . . ?
C7 C12 H12 119.3 . . ?
C7 C12 C11 121.5(7) . . ?
C11 C12 H12 119.3 . . ?
C12 C7 C1 120.7(7) . . ?
C8 C7 C12 116.8(8) . . ?
C8 C7 C1 122.6(8) . . ?
C6 C1 C7 122.7(8) . . ?
C6 C1 C2 116.0(9) . . ?
C2 C1 C7 121.3(8) . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 C13 117.5(7) . . ?
C10 C11 C13 122.0(7) . . ?
N1 C14 H14 118.3 . . ?
C15 C14 N1 123.5(8) . . ?
C15 C14 H14 118.3 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(8) . . ?
C20 C21 H21 119.7 . . ?
C11 C10 C15 117.8(8) . . ?
C9 C10 C11 117.0(8) . . ?
C9 C10 C15 125.2(8) . . ?
C14 C15 Se1 117.5(7) . . ?
C14 C15 C10 119.1(7) . . ?
C10 C15 Se1 123.0(7) . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.5(8) . . ?
C19 C20 H20 119.8 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(8) . . ?
C18 C17 H17 120.3 . . ?
O1 C13 N1 120.2(8) . . ?
O1 C13 C11 125.0(8) . . ?
N1 C13 C11 114.8(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(8) . . ?
C19 C18 H18 119.3 . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.1(8) . . ?
C9 C8 H8 118.5 . . ?
C20 C19 H19 120.7 . . ?
C18 C19 C20 118.6(8) . . ?
C18 C19 H19 120.7 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(8) . . ?
C8 C9 H9 119.4 . . ?
C1 C6 H6 118.2 . . ?
C1 C6 C5 123.5(10) . . ?
C5 C6 H6 118.2 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(10) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.3(10) . . ?
C4 C5 H5 120.8 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(10) . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 121.8(10) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?

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
Se1 C16 C21 C20 179.8(6) . . . . ?
Se1 C16 C17 C18 -179.5(7) . . . . ?
N1 C14 C15 Se1 -173.9(5) . . . . ?
N1 C14 C15 C10 -1.1(11) . . . . ?
C16 C21 C20 C19 1.6(13) . . . . ?
C16 C17 C18 C19 -2.5(14) . . . . ?
C12 C7 C1 C6 8.0(11) . . . . ?
C12 C7 C1 C2 -171.4(8) . . . . ?
C12 C7 C8 C9 2.9(12) . . . . ?
C12 C11 C10 C15 -179.9(7) . . . . ?
C12 C11 C10 C9 2.2(10) . . . . ?
C12 C11 C13 O1 -2.3(11) . . . . ?
C12 C11 C13 N1 178.4(6) . . . . ?
C7 C12 C11 C10 -1.6(11) . . . . ?
C7 C12 C11 C13 -176.8(7) . . . . ?
C7 C1 C6 C5 -178.1(8) . . . . ?
C7 C1 C2 C3 178.6(8) . . . . ?
C7 C8 C9 C10 -2.3(13) . . . . ?
C1 C7 C8 C9 -176.2(7) . . . . ?
C1 C6 C5 C4 -0.5(15) . . . . ?
C1 C2 C3 C4 -0.4(16) . . . . ?
C11 C12 C7 C1 178.2(6) . . . . ?
C11 C12 C7 C8 -1.0(11) . . . . ?
C11 C10 C15 Se1 176.1(5) . . . . ?
C11 C10 C15 C14 3.8(11) . . . . ?
C11 C10 C9 C8 -0.4(12) . . . . ?
C14 N1 C13 O1 -179.8(7) . . . . ?
C14 N1 C13 C11 -0.4(10) . . . . ?
C21 C16 C17 C18 2.6(13) . . . . ?
C21 C20 C19 C18 -1.5(13) . . . . ?
C10 C11 C13 O1 -177.5(7) . . . . ?
C10 C11 C13 N1 3.2(10) . . . . ?
C15 C10 C9 C8 -178.1(7) . . . . ?
C17 C16 C21 C20 -2.2(13) . . . . ?
C17 C18 C19 C20 1.9(14) . . . . ?
C13 N1 C14 C15 -0.6(11) . . . . ?
C13 C11 C10 C15 -4.9(10) . . . . ?
C13 C11 C10 C9 177.2(7) . . . . ?
C8 C7 C1 C6 -172.9(8) . . . . ?
C8 C7 C1 C2 7.7(11) . . . . ?
C22 N1 C14 C15 178.0(8) . . . . ?
C22 N1 C13 O1 1.6(11) . . . . ?
C22 N1 C13 C11 -179.0(7) . . . . ?
C9 C10 C15 Se1 -6.2(11) . . . . ?
C9 C10 C15 C14 -178.5(8) . . . . ?
C6 C1 C2 C3 -0.9(13) . . . . ?
C5 C4 C3 C2 1.3(16) . . . . ?
C2 C1 C6 C5 1.4(13) . . . . ?
C3 C4 C5 C6 -0.8(15) . . . . ?

_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 1.782
_oxdiff_exptl_absorpt_empirical_full_min 0.480
