# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
# 
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data_20210928-libaosheng-xmc-1
_database_code_depnum_ccdc_archive 'CCDC 2113582'
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N O2'
_chemical_formula_sum            'C23 H19 N O2'
_chemical_formula_weight         341.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H19 N O2'
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'

_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                   10.1851(6)
_cell_length_b                   9.5684(6)
_cell_length_c                   18.3153(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.013(5)
_cell_angle_gamma                90
_cell_volume                     1775.10(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6950
_cell_measurement_theta_min      3.8080
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7866
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         3.556
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  25.00   1.00   40.00    --   18.58  77.00 -90.00   27
  2  ω    -87.00   1.00   1.00   40.00    --  -18.78 -38.00-150.00   88
  3  ω    -39.00  38.00   1.00   40.00    --  -18.78  77.00 -30.00   77
  4  ω    -40.00   6.00   1.00   40.00    --  -18.78 -77.00   0.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123418000
_diffrn_orient_matrix_UB_12      -0.0563670000
_diffrn_orient_matrix_UB_13      0.0248693000
_diffrn_orient_matrix_UB_21      0.0147417000
_diffrn_orient_matrix_UB_22      0.0481197000
_diffrn_orient_matrix_UB_23      0.0291985000
_diffrn_orient_matrix_UB_31      -0.0673684000
_diffrn_orient_matrix_UB_32      0.0001140000
_diffrn_orient_matrix_UB_33      0.0066917000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1347
_reflns_number_total             4059
_reflns_odcompleteness_completeness 99.61
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0015(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      0.924
_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)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00C), C00I(H00F,H00G)
2.c Aromatic/amide H refined with riding coordinates:
 N003(H003), C007(H007), C008(H008), C00A(H00A), C00D(H00D), C00E(H00E),
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
;
_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
O001 O 0.1295(2) 0.1064(3) 0.63686(11) 0.0772(8) Uani 1 1 d . . . . .
O002 O 0.4457(2) 0.4792(3) 0.73134(12) 0.0879(9) Uani 1 1 d . . . . .
N003 N 0.2610(2) 0.2832(3) 0.68117(12) 0.0577(7) Uani 1 1 d . . . . .
H003 H 0.295742 0.362376 0.672101 0.069 Uiso 1 1 calc R U . . .
C004 C 0.1560(3) 0.2948(3) 0.55564(15) 0.0473(7) Uani 1 1 d . . . . .
C005 C 0.1795(3) 0.2211(4) 0.62619(16) 0.0542(8) Uani 1 1 d . . . . .
C006 C 0.0503(3) 0.2944(4) 0.43048(15) 0.0513(8) Uani 1 1 d . . . . .
C007 C 0.0824(3) 0.2290(3) 0.49925(15) 0.0540(8) Uani 1 1 d . . . . .
H007 H 0.052641 0.138591 0.506243 0.065 Uiso 1 1 calc R U . . .
C008 C 0.2021(3) 0.4322(4) 0.54436(15) 0.0549(9) Uani 1 1 d . . . . .
H008 H 0.253211 0.478084 0.582043 0.066 Uiso 1 1 calc R U . . .
C009 C 0.0958(3) 0.4316(4) 0.42036(16) 0.0533(9) Uani 1 1 d . . . . .
C00A C 0.1720(3) 0.4969(4) 0.47909(16) 0.0580(9) Uani 1 1 d . . . . .
H00A H 0.202691 0.587236 0.472886 0.070 Uiso 1 1 calc R U . . .
C00B C 0.3787(3) 0.2844(4) 0.80015(15) 0.0558(9) Uani 1 1 d . . . . .
C00C C 0.4571(3) 0.4056(4) 0.78677(16) 0.0634(10) Uani 1 1 d . . . . .
C00D C 0.2903(3) 0.2268(4) 0.74970(16) 0.0622(9) Uani 1 1 d . . . . .
H00D H 0.247269 0.145487 0.761622 0.075 Uiso 1 1 calc R U . . .
C00E C 0.0595(3) 0.4974(4) 0.35216(17) 0.0675(10) Uani 1 1 d . . . . .
H00E H 0.089143 0.587544 0.344236 0.081 Uiso 1 1 calc R U . . .
C00F C 0.4170(3) 0.2328(4) 0.87721(14) 0.0670(10) Uani 1 1 d . . . . .
H00B H 0.355737 0.266345 0.910380 0.080 Uiso 1 1 calc R U . . .
H00C H 0.418960 0.131440 0.878789 0.080 Uiso 1 1 calc R U . . .
C00G C 0.5996(3) 0.3044(4) 0.97782(16) 0.0645(10) Uani 1 1 d . . . . .
C00H C -0.0281(3) 0.2266(4) 0.37262(17) 0.0743(11) Uani 1 1 d . . . . .
H00H H -0.057232 0.135665 0.378695 0.089 Uiso 1 1 calc R U . . .
C00I C 0.5584(3) 0.4270(4) 0.85269(15) 0.0704(10) Uani 1 1 d . . . . .
H00F H 0.535998 0.507336 0.881258 0.084 Uiso 1 1 calc R U . . .
H00G H 0.645868 0.440452 0.837459 0.084 Uiso 1 1 calc R U . . .
C00J C 0.5453(3) 0.2232(4) 1.02902(18) 0.0755(12) Uani 1 1 d . . . . .
H00J H 0.474795 0.164447 1.014237 0.091 Uiso 1 1 calc R U . . .
C00K C -0.0607(3) 0.2949(5) 0.30808(18) 0.0828(12) Uani 1 1 d . . . . .
H00K H -0.112305 0.249959 0.270235 0.099 Uiso 1 1 calc R U . . .
C00L C -0.0179(4) 0.4310(5) 0.29795(18) 0.0767(12) Uani 1 1 d . . . . .
H00L H -0.042470 0.476836 0.253835 0.092 Uiso 1 1 calc R U . . .
C00M C 0.5516(3) 0.2922(5) 0.89678(18) 0.0859(13) Uani 1 1 d . . . . .
H00M H 0.612527 0.227176 0.876406 0.103 Uiso 1 1 calc R U . . .
C00N C 0.7048(3) 0.3906(5) 1.00120(18) 0.0838(13) Uani 1 1 d . . . . .
H00N H 0.743137 0.446045 0.967529 0.101 Uiso 1 1 calc R U . . .
C00O C 0.6995(4) 0.3146(5) 1.1247(2) 0.0884(14) Uani 1 1 d . . . . .
H00O H 0.733413 0.318290 1.173866 0.106 Uiso 1 1 calc R U . . .
C00P C 0.7525(3) 0.3941(5) 1.0741(2) 0.0871(13) Uani 1 1 d . . . . .
H00P H 0.823121 0.452689 1.089192 0.105 Uiso 1 1 calc R U . . .
C00Q C 0.5951(4) 0.2284(5) 1.10269(18) 0.0852(13) Uani 1 1 d . . . . .
H00Q H 0.557607 0.173579 1.136949 0.102 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
O001 C005 1.234(4) . ?
O002 C00C 1.231(4) . ?
N003 H003 0.8600 . ?
N003 C005 1.371(3) . ?
N003 C00D 1.370(3) . ?
C004 C005 1.469(4) . ?
C004 C007 1.365(3) . ?
C004 C008 1.419(4) . ?
C006 C007 1.414(4) . ?
C006 C009 1.411(4) . ?
C006 C00H 1.416(4) . ?
C007 H007 0.9300 . ?
C008 H008 0.9300 . ?
C008 C00A 1.353(4) . ?
C009 C00A 1.405(4) . ?
C009 C00E 1.413(4) . ?
C00A H00A 0.9300 . ?
C00B C00C 1.444(4) . ?
C00B C00D 1.340(4) . ?
C00B C00F 1.507(3) . ?
C00C C00I 1.517(4) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00L 1.359(4) . ?
C00F H00B 0.9700 . ?
C00F H00C 0.9700 . ?
C00F C00M 1.493(4) . ?
C00G C00J 1.377(4) . ?
C00G C00M 1.518(4) . ?
C00G C00N 1.384(4) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.361(4) . ?
C00I H00F 0.9700 . ?
C00I H00G 0.9700 . ?
C00I C00M 1.528(5) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.392(4) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.393(5) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9800 . ?
C00N H00N 0.9300 . ?
C00N C00P 1.374(4) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.355(5) . ?
C00O C00Q 1.372(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 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
C005 N003 H003 118.0 . . ?
C00D N003 H003 118.0 . . ?
C00D N003 C005 124.0(3) . . ?
C007 C004 C005 118.1(3) . . ?
C007 C004 C008 118.8(3) . . ?
C008 C004 C005 123.1(3) . . ?
O001 C005 N003 119.8(3) . . ?
O001 C005 C004 122.3(3) . . ?
N003 C005 C004 118.0(3) . . ?
C007 C006 C00H 121.6(3) . . ?
C009 C006 C007 118.7(3) . . ?
C009 C006 C00H 119.7(3) . . ?
C004 C007 C006 121.8(3) . . ?
C004 C007 H007 119.1 . . ?
C006 C007 H007 119.1 . . ?
C004 C008 H008 119.8 . . ?
C00A C008 C004 120.3(3) . . ?
C00A C008 H008 119.8 . . ?
C006 C009 C00E 118.2(3) . . ?
C00A C009 C006 118.4(3) . . ?
C00A C009 C00E 123.4(3) . . ?
C008 C00A C009 121.9(3) . . ?
C008 C00A H00A 119.0 . . ?
C009 C00A H00A 119.0 . . ?
C00C C00B C00F 109.2(3) . . ?
C00D C00B C00C 123.9(3) . . ?
C00D C00B C00F 126.9(3) . . ?
O002 C00C C00B 126.4(3) . . ?
O002 C00C C00I 125.2(3) . . ?
C00B C00C C00I 108.4(3) . . ?
N003 C00D H00D 118.8 . . ?
C00B C00D N003 122.4(3) . . ?
C00B C00D H00D 118.8 . . ?
C009 C00E H00E 119.5 . . ?
C00L C00E C009 121.0(4) . . ?
C00L C00E H00E 119.5 . . ?
C00B C00F H00B 111.0 . . ?
C00B C00F H00C 111.0 . . ?
H00B C00F H00C 109.0 . . ?
C00M C00F C00B 103.9(3) . . ?
C00M C00F H00B 111.0 . . ?
C00M C00F H00C 111.0 . . ?
C00J C00G C00M 120.7(3) . . ?
C00J C00G C00N 118.6(3) . . ?
C00N C00G C00M 120.5(3) . . ?
C006 C00H H00H 120.1 . . ?
C00K C00H C006 119.8(4) . . ?
C00K C00H H00H 120.1 . . ?
C00C C00I H00F 111.0 . . ?
C00C C00I H00G 111.0 . . ?
C00C C00I C00M 104.0(3) . . ?
H00F C00I H00G 109.0 . . ?
C00M C00I H00F 111.0 . . ?
C00M C00I H00G 111.0 . . ?
C00G C00J H00J 119.7 . . ?
C00G C00J C00Q 120.6(3) . . ?
C00Q C00J H00J 119.7 . . ?
C00H C00K H00K 119.6 . . ?
C00H C00K C00L 120.9(4) . . ?
C00L C00K H00K 119.6 . . ?
C00E C00L C00K 120.4(3) . . ?
C00E C00L H00L 119.8 . . ?
C00K C00L H00L 119.8 . . ?
C00F C00M C00G 117.3(3) . . ?
C00F C00M C00I 106.6(3) . . ?
C00F C00M H00M 105.6 . . ?
C00G C00M C00I 115.1(3) . . ?
C00G C00M H00M 105.6 . . ?
C00I C00M H00M 105.6 . . ?
C00G C00N H00N 120.0 . . ?
C00P C00N C00G 120.0(4) . . ?
C00P C00N H00N 120.0 . . ?
C00P C00O H00O 120.4 . . ?
C00P C00O C00Q 119.2(3) . . ?
C00Q C00O H00O 120.4 . . ?
C00N C00P H00P 119.2 . . ?
C00O C00P C00N 121.7(4) . . ?
C00O C00P H00P 119.2 . . ?
C00J C00Q H00Q 120.0 . . ?
C00O C00Q C00J 119.9(4) . . ?
C00O C00Q H00Q 120.0 . . ?

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
O002 C00C C00I C00M -167.5(3) . . . . ?
C004 C008 C00A C009 -0.4(5) . . . . ?
C005 N003 C00D C00B 174.3(3) . . . . ?
C005 C004 C007 C006 177.3(3) . . . . ?
C005 C004 C008 C00A -176.9(3) . . . . ?
C006 C009 C00A C008 -0.2(4) . . . . ?
C006 C009 C00E C00L 0.6(5) . . . . ?
C006 C00H C00K C00L 0.1(6) . . . . ?
C007 C004 C005 O001 -3.9(5) . . . . ?
C007 C004 C005 N003 175.6(2) . . . . ?
C007 C004 C008 C00A 0.8(4) . . . . ?
C007 C006 C009 C00A 0.4(4) . . . . ?
C007 C006 C009 C00E -178.1(3) . . . . ?
C007 C006 C00H C00K 177.7(3) . . . . ?
C008 C004 C005 O001 173.8(3) . . . . ?
C008 C004 C005 N003 -6.7(4) . . . . ?
C008 C004 C007 C006 -0.5(4) . . . . ?
C009 C006 C007 C004 -0.1(4) . . . . ?
C009 C006 C00H C00K -1.0(5) . . . . ?
C009 C00E C00L C00K -1.5(5) . . . . ?
C00A C009 C00E C00L -177.9(3) . . . . ?
C00B C00C C00I C00M 11.8(4) . . . . ?
C00B C00F C00M C00G 158.9(3) . . . . ?
C00B C00F C00M C00I 28.3(4) . . . . ?
C00C C00B C00D N003 -3.6(5) . . . . ?
C00C C00B C00F C00M -21.2(4) . . . . ?
C00C C00I C00M C00F -25.0(4) . . . . ?
C00C C00I C00M C00G -156.9(3) . . . . ?
C00D N003 C005 O001 -1.1(5) . . . . ?
C00D N003 C005 C004 179.4(3) . . . . ?
C00D C00B C00C O002 7.1(6) . . . . ?
C00D C00B C00C C00I -172.1(3) . . . . ?
C00D C00B C00F C00M 156.5(3) . . . . ?
C00E C009 C00A C008 178.2(3) . . . . ?
C00F C00B C00C O002 -175.1(3) . . . . ?
C00F C00B C00C C00I 5.7(4) . . . . ?
C00F C00B C00D N003 179.0(3) . . . . ?
C00G C00J C00Q C00O -0.3(6) . . . . ?
C00G C00N C00P C00O 0.2(6) . . . . ?
C00H C006 C007 C004 -178.8(3) . . . . ?
C00H C006 C009 C00A 179.2(3) . . . . ?
C00H C006 C009 C00E 0.7(4) . . . . ?
C00H C00K C00L C00E 1.2(6) . . . . ?
C00J C00G C00M C00F 21.8(5) . . . . ?
C00J C00G C00M C00I 148.4(4) . . . . ?
C00J C00G C00N C00P -0.2(6) . . . . ?
C00M C00G C00J C00Q 176.0(3) . . . . ?
C00M C00G C00N C00P -176.0(3) . . . . ?
C00N C00G C00J C00Q 0.3(5) . . . . ?
C00N C00G C00M C00F -162.6(4) . . . . ?
C00N C00G C00M C00I -35.9(5) . . . . ?
C00P C00O C00Q C00J 0.2(6) . . . . ?
C00Q C00O C00P C00N -0.2(6) . . . . ?


_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 1.450
_oxdiff_exptl_absorpt_empirical_full_min 0.649
