# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_b240104a_0m
_database_code_depnum_ccdc_archive 'CCDC 2362196'
loop_
_audit_author_name
_audit_author_address
'Min Liang'
;Soochow University
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_audit_creation_date             2024-01-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 F N O2'
_chemical_formula_sum            'C27 H22 F N O2'
_chemical_formula_weight         411.45
_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'
F F 0.0171 0.0103 '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                   10.3024(7)
_cell_length_b                   9.1843(8)
_cell_length_c                   24.3532(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.347(2)
_cell_angle_gamma                90
_cell_volume                     2259.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1544 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.9231.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24151
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2053
_reflns_number_total             5069
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.2088
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+0.2764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1784
_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. Restrained distances
 C11A-C005 \\sim C11B-C005
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C11A, C9, C5, C8, C7, C6, C005
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11B, C4, C0, C3, C2, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C11B)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4)=
 Sof(C0)=Sof(H0)=1-FVAR(1)
 Sof(C11A)=Sof(C6)=Sof(H6)=Sof(C8)=Sof(H8)=Sof(C7)=Sof(H7)=Sof(C9)=Sof(H9)=
 Sof(C5)=Sof(H5)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00O(H00B,H00C)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C2(H2), C4(H4), C0(H0), C00A(H00A), C00E(H00E), C00G(H00G),
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P), C6(H6),
  C8(H8), C7(H7), C9(H9), C5(H5)
5.c Fitted hexagon refined as free rotating group:
 C11B(C1,C3,C2,C4,C0), C11A(C6,C8,C7,C9,C5)
5.d Idealised Me refined as rotating group:
 C00R(H00D,H00F,H00I), C00U(H00M,H00O,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 0.79338(15) 0.0802(2) 0.54881(8) 0.0716(6) Uani 1 1 d . . . . .
F1 F 0.87671(17) 0.5006(2) 0.65261(8) 0.1089(7) Uani 1 1 d . . . . .
N003 N 0.96267(18) 0.2543(3) 0.61481(9) 0.0647(6) Uani 1 1 d . . . . .
O004 O 0.61421(18) 0.2035(2) 0.55996(10) 0.0985(7) Uani 1 1 d . . . . .
C005 C 1.0123(2) 0.1707(3) 0.65438(11) 0.0512(6) Uani 1 1 d D . . . .
C11B C 0.9356(11) 0.0947(10) 0.6923(4) 0.052(2) Uani 0.53(2) 1 d DG . P A 2
C1 C 0.8881(10) 0.1638(9) 0.7351(4) 0.071(2) Uani 0.53(2) 1 d G . P A 2
H1 H 0.912918 0.259189 0.744791 0.085 Uiso 0.53(2) 1 calc R U P A 2
C3 C 0.8036(9) 0.0902(13) 0.7636(4) 0.085(3) Uani 0.53(2) 1 d G . P A 2
H3 H 0.771826 0.136380 0.792255 0.102 Uiso 0.53(2) 1 calc R U P A 2
C2 C 0.7665(7) -0.0524(14) 0.7491(4) 0.073(3) Uani 0.53(2) 1 d G . P A 2
H2 H 0.709966 -0.101649 0.768166 0.088 Uiso 0.53(2) 1 calc R U P A 2
C4 C 0.8140(12) -0.1215(11) 0.7063(4) 0.089(3) Uani 0.53(2) 1 d G . P A 2
H4 H 0.789199 -0.216872 0.696613 0.107 Uiso 0.53(2) 1 calc R U P A 2
C0 C 0.8985(14) -0.0479(10) 0.6778(4) 0.077(3) Uani 0.53(2) 1 d G . P A 2
H0 H 0.930291 -0.094066 0.649148 0.093 Uiso 0.53(2) 1 calc R U P A 2
C10 C 1.1565(2) 0.1426(3) 0.66450(11) 0.0534(7) Uani 1 1 d . . . . .
C008 C 0.8261(2) 0.2873(3) 0.60433(11) 0.0600(7) Uani 1 1 d . . . . .
C009 C 0.4214(3) 0.5931(3) 0.58878(12) 0.0634(7) Uani 1 1 d . . . . .
C00A C 1.2188(2) 0.0638(3) 0.71056(12) 0.0711(8) Uani 1 1 d . . . . .
H00A H 1.169154 0.023601 0.734778 0.085 Uiso 1 1 calc R U . . .
C00B C 0.7321(3) 0.1879(3) 0.56950(12) 0.0670(8) Uani 1 1 d . . . . .
C00C C 0.1676(3) 0.7089(4) 0.56118(13) 0.0745(9) Uani 1 1 d . . . . .
C00D C 0.7847(3) 0.4138(4) 0.62069(12) 0.0715(8) Uani 1 1 d . . . . .
C00E C 1.2324(2) 0.2014(3) 0.62911(12) 0.0692(8) Uani 1 1 d . . . . .
H00E H 1.192033 0.255115 0.598038 0.083 Uiso 1 1 calc R U . . .
C12 C 0.5522(3) 0.5319(3) 0.60214(12) 0.0717(8) Uani 1 1 d . . . . .
C00G C 0.3884(3) 0.7154(3) 0.61519(12) 0.0740(8) Uani 1 1 d . . . . .
H00G H 0.451024 0.759889 0.642798 0.089 Uiso 1 1 calc R U . . .
C00H C 0.2629(3) 0.7724(4) 0.60101(13) 0.0796(9) Uani 1 1 d . . . . .
H00H H 0.242255 0.856216 0.618941 0.096 Uiso 1 1 calc R U . . .
C00I C 0.6574(3) 0.4748(3) 0.61056(12) 0.0752(9) Uani 1 1 d . . . . .
C00J C 0.3265(3) 0.5302(3) 0.54779(13) 0.0798(9) Uani 1 1 d . . . . .
H00J H 0.347610 0.448093 0.528990 0.096 Uiso 1 1 calc R U . . .
C00K C 1.3676(3) 0.1810(4) 0.63957(15) 0.0881(10) Uani 1 1 d . . . . .
H00K H 1.417639 0.220007 0.615278 0.106 Uiso 1 1 calc R U . . .
C00L C 1.3557(3) 0.0440(4) 0.72096(14) 0.0933(11) Uani 1 1 d . . . . .
H00L H 1.397362 -0.009440 0.751884 0.112 Uiso 1 1 calc R U . . .
C00N C 0.2014(3) 0.5874(4) 0.53449(13) 0.0838(9) Uani 1 1 d . . . . .
H00N H 0.138505 0.543124 0.506923 0.101 Uiso 1 1 calc R U . . .
C00O C 0.7097(3) -0.0228(4) 0.51204(14) 0.0902(10) Uani 1 1 d . . . . .
H00B H 0.759993 -0.065603 0.486382 0.108 Uiso 1 1 calc R U . . .
H00C H 0.634930 0.028663 0.490053 0.108 Uiso 1 1 calc R U . . .
C00P C 1.4283(3) 0.1040(4) 0.68524(18) 0.0973(11) Uani 1 1 d . . . . .
H00P H 1.519683 0.092155 0.692222 0.117 Uiso 1 1 calc R U . . .
C00R C 0.0296(3) 0.7721(5) 0.54529(16) 0.1172(13) Uani 1 1 d . . . . .
H00D H -0.030823 0.713832 0.561312 0.176 Uiso 1 1 calc R U . . .
H00F H 0.002408 0.772773 0.505258 0.176 Uiso 1 1 calc R U . . .
H00I H 0.029641 0.869904 0.559240 0.176 Uiso 1 1 calc R U . . .
C00U C 0.6611(3) -0.1388(4) 0.54427(17) 0.1138(12) Uani 1 1 d . . . . .
H00M H 0.605164 -0.203560 0.519128 0.171 Uiso 1 1 calc R U . . .
H00O H 0.611525 -0.096643 0.569767 0.171 Uiso 1 1 calc R U . . .
H00Q H 0.734910 -0.192185 0.564989 0.171 Uiso 1 1 calc R U . . .
C11A C 0.9247(13) 0.1075(14) 0.6899(5) 0.061(3) Uani 0.47(2) 1 d DG . P A 1
C6 C 0.9118(16) 0.1936(14) 0.7355(6) 0.112(4) Uani 0.47(2) 1 d G . P A 1
H6 H 0.952536 0.284315 0.740348 0.134 Uiso 0.47(2) 1 calc R U P A 1
C8 C 0.8380(16) 0.1441(18) 0.7737(5) 0.131(5) Uani 0.47(2) 1 d G . P A 1
H8 H 0.829354 0.201748 0.804226 0.157 Uiso 0.47(2) 1 calc R U P A 1
C7 C 0.7771(11) 0.009(2) 0.7665(6) 0.095(4) Uani 0.47(2) 1 d G . P A 1
H7 H 0.727729 -0.024572 0.792075 0.114 Uiso 0.47(2) 1 calc R U P A 1
C9 C 0.7900(10) -0.0776(16) 0.7209(7) 0.092(4) Uani 0.47(2) 1 d G . P A 1
H9 H 0.749284 -0.168326 0.716047 0.111 Uiso 0.47(2) 1 calc R U P A 1
C5 C 0.8638(13) -0.0281(13) 0.6826(5) 0.080(3) Uani 0.47(2) 1 d G . P A 1
H5 H 0.872465 -0.085761 0.652169 0.096 Uiso 0.47(2) 1 calc R U P A 1


_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 C00B 1.325(3) . ?
O001 C00O 1.462(4) . ?
F1 C00D 1.359(3) . ?
N003 C005 1.260(3) . ?
N003 C008 1.413(3) . ?
O004 C00B 1.199(3) . ?
C005 C11B 1.500(6) . ?
C005 C10 1.479(3) . ?
C005 C11A 1.486(7) . ?
C11B C1 1.3900 . ?
C11B C0 1.3900 . ?
C1 H1 0.9300 . ?
C1 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C0 1.3900 . ?
C0 H0 0.9300 . ?
C10 C00A 1.383(3) . ?
C10 C00E 1.383(3) . ?
C008 C00B 1.473(4) . ?
C008 C00D 1.325(4) . ?
C009 C12 1.437(4) . ?
C009 C00G 1.370(4) . ?
C009 C00J 1.379(4) . ?
C00A H00A 0.9300 . ?
C00A C00L 1.395(4) . ?
C00C C00H 1.368(4) . ?
C00C C00N 1.370(4) . ?
C00C C00R 1.514(4) . ?
C00D C00I 1.403(4) . ?
C00E H00E 0.9300 . ?
C00E C00K 1.378(3) . ?
C12 C00I 1.184(3) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.375(4) . ?
C00H H00H 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00N 1.370(4) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.361(4) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.369(4) . ?
C00N H00N 0.9300 . ?
C00O H00B 0.9700 . ?
C00O H00C 0.9700 . ?
C00O C00U 1.469(4) . ?
C00P H00P 0.9300 . ?
C00R H00D 0.9600 . ?
C00R H00F 0.9600 . ?
C00R H00I 0.9600 . ?
C00U H00M 0.9600 . ?
C00U H00O 0.9600 . ?
C00U H00Q 0.9600 . ?
C11A C6 1.3900 . ?
C11A C5 1.3900 . ?
C6 H6 0.9300 . ?
C6 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C5 1.3900 . ?
C5 H5 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
C00B O001 C00O 116.6(2) . . ?
C005 N003 C008 120.6(2) . . ?
N003 C005 C11B 124.8(6) . . ?
N003 C005 C10 118.5(2) . . ?
N003 C005 C11A 118.8(7) . . ?
C10 C005 C11B 116.7(6) . . ?
C10 C005 C11A 122.7(7) . . ?
C1 C11B C005 123.8(6) . . ?
C1 C11B C0 120.0 . . ?
C0 C11B C005 115.7(6) . . ?
C11B C1 H1 120.0 . . ?
C3 C1 C11B 120.0 . . ?
C3 C1 H1 120.0 . . ?
C1 C3 H3 120.0 . . ?
C2 C3 C1 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C2 C3 120.0 . . ?
C4 C2 H2 120.0 . . ?
C2 C4 H4 120.0 . . ?
C0 C4 C2 120.0 . . ?
C0 C4 H4 120.0 . . ?
C11B C0 H0 120.0 . . ?
C4 C0 C11B 120.0 . . ?
C4 C0 H0 120.0 . . ?
C00A C10 C005 121.2(2) . . ?
C00A C10 C00E 118.7(2) . . ?
C00E C10 C005 120.0(2) . . ?
N003 C008 C00B 119.3(3) . . ?
C00D C008 N003 120.1(3) . . ?
C00D C008 C00B 120.2(2) . . ?
C00G C009 C12 121.5(3) . . ?
C00G C009 C00J 118.5(2) . . ?
C00J C009 C12 120.0(3) . . ?
C10 C00A H00A 119.8 . . ?
C10 C00A C00L 120.5(3) . . ?
C00L C00A H00A 119.8 . . ?
O001 C00B C008 111.9(2) . . ?
O004 C00B O001 123.8(3) . . ?
O004 C00B C008 124.3(3) . . ?
C00H C00C C00N 118.0(3) . . ?
C00H C00C C00R 121.6(3) . . ?
C00N C00C C00R 120.3(3) . . ?
F1 C00D C00I 112.9(3) . . ?
C008 C00D F1 117.2(2) . . ?
C008 C00D C00I 129.9(3) . . ?
C10 C00E H00E 119.8 . . ?
C00K C00E C10 120.4(3) . . ?
C00K C00E H00E 119.8 . . ?
C00I C12 C009 175.8(3) . . ?
C009 C00G H00G 119.9 . . ?
C009 C00G C00H 120.2(3) . . ?
C00H C00G H00G 119.9 . . ?
C00C C00H C00G 121.6(3) . . ?
C00C C00H H00H 119.2 . . ?
C00G C00H H00H 119.2 . . ?
C12 C00I C00D 177.3(3) . . ?
C009 C00J H00J 119.6 . . ?
C00N C00J C009 120.7(3) . . ?
C00N C00J H00J 119.6 . . ?
C00E C00K H00K 119.8 . . ?
C00P C00K C00E 120.5(3) . . ?
C00P C00K H00K 119.8 . . ?
C00A C00L H00L 120.3 . . ?
C00P C00L C00A 119.4(3) . . ?
C00P C00L H00L 120.3 . . ?
C00C C00N C00J 121.0(3) . . ?
C00C C00N H00N 119.5 . . ?
C00J C00N H00N 119.5 . . ?
O001 C00O H00B 109.4 . . ?
O001 C00O H00C 109.4 . . ?
O001 C00O C00U 111.4(3) . . ?
H00B C00O H00C 108.0 . . ?
C00U C00O H00B 109.4 . . ?
C00U C00O H00C 109.4 . . ?
C00K C00P C00L 120.5(3) . . ?
C00K C00P H00P 119.7 . . ?
C00L C00P H00P 119.7 . . ?
C00C C00R H00D 109.5 . . ?
C00C C00R H00F 109.5 . . ?
C00C C00R H00I 109.5 . . ?
H00D C00R H00F 109.5 . . ?
H00D C00R H00I 109.5 . . ?
H00F C00R H00I 109.5 . . ?
C00O C00U H00M 109.5 . . ?
C00O C00U H00O 109.5 . . ?
C00O C00U H00Q 109.5 . . ?
H00M C00U H00O 109.5 . . ?
H00M C00U H00Q 109.5 . . ?
H00O C00U H00Q 109.5 . . ?
C6 C11A C005 114.0(7) . . ?
C6 C11A C5 120.0 . . ?
C5 C11A C005 125.9(7) . . ?
C11A C6 H6 120.0 . . ?
C8 C6 C11A 120.0 . . ?
C8 C6 H6 120.0 . . ?
C6 C8 H8 120.0 . . ?
C7 C8 C6 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C7 C8 120.0 . . ?
C9 C7 H7 120.0 . . ?
C7 C9 H9 120.0 . . ?
C7 C9 C5 120.0 . . ?
C5 C9 H9 120.0 . . ?
C11A C5 H5 120.0 . . ?
C9 C5 C11A 120.0 . . ?
C9 C5 H5 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
N003 C005 C11B C1 -75.5(9) . . . . ?
N003 C005 C11B C0 96.5(6) . . . . ?
N003 C005 C10 C00A 173.5(2) . . . . ?
N003 C005 C10 C00E -3.4(4) . . . . ?
N003 C005 C11A C6 -88.5(7) . . . . ?
N003 C005 C11A C5 95.0(9) . . . . ?
N003 C008 C00B O001 -4.3(3) . . . . ?
N003 C008 C00B O004 177.1(3) . . . . ?
N003 C008 C00D F1 -6.9(4) . . . . ?
N003 C008 C00D C00I 173.6(3) . . . . ?
C005 N003 C008 C00B -85.0(3) . . . . ?
C005 N003 C008 C00D 102.1(3) . . . . ?
C005 C11B C1 C3 171.7(10) . . . . ?
C005 C11B C0 C4 -172.3(9) . . . . ?
C005 C10 C00A C00L -177.0(3) . . . . ?
C005 C10 C00E C00K 177.3(3) . . . . ?
C005 C11A C6 C8 -176.8(11) . . . . ?
C005 C11A C5 C9 176.4(13) . . . . ?
C11B C005 C10 C00A -7.2(5) . . . . ?
C11B C005 C10 C00E 175.9(4) . . . . ?
C11B C1 C3 C2 0.0 . . . . ?
C1 C11B C0 C4 0.0 . . . . ?
C1 C3 C2 C4 0.0 . . . . ?
C3 C2 C4 C0 0.0 . . . . ?
C2 C4 C0 C11B 0.0 . . . . ?
C0 C11B C1 C3 0.0 . . . . ?
C10 C005 C11B C1 105.2(8) . . . . ?
C10 C005 C11B C0 -82.8(5) . . . . ?
C10 C005 C11A C6 89.8(7) . . . . ?
C10 C005 C11A C5 -86.8(10) . . . . ?
C10 C00A C00L C00P 0.3(5) . . . . ?
C10 C00E C00K C00P -0.7(5) . . . . ?
C008 N003 C005 C11B 2.3(6) . . . . ?
C008 N003 C005 C10 -178.4(2) . . . . ?
C008 N003 C005 C11A -0.1(7) . . . . ?
C009 C00G C00H C00C 0.9(5) . . . . ?
C009 C00J C00N C00C 0.5(5) . . . . ?
C00A C10 C00E C00K 0.3(4) . . . . ?
C00A C00L C00P C00K -0.7(5) . . . . ?
C00B O001 C00O C00U -85.7(3) . . . . ?
C00B C008 C00D F1 -179.8(2) . . . . ?
C00B C008 C00D C00I 0.7(5) . . . . ?
C00D C008 C00B O001 168.6(2) . . . . ?
C00D C008 C00B O004 -10.0(4) . . . . ?
C00E C10 C00A C00L -0.1(4) . . . . ?
C00E C00K C00P C00L 1.0(5) . . . . ?
C12 C009 C00G C00H 179.2(3) . . . . ?
C12 C009 C00J C00N -179.9(3) . . . . ?
C00G C009 C00J C00N -1.0(4) . . . . ?
C00H C00C C00N C00J 0.8(5) . . . . ?
C00J C009 C00G C00H 0.4(4) . . . . ?
C00N C00C C00H C00G -1.5(5) . . . . ?
C00O O001 C00B O004 0.5(4) . . . . ?
C00O O001 C00B C008 -178.1(2) . . . . ?
C00R C00C C00H C00G -179.6(3) . . . . ?
C00R C00C C00N C00J 179.0(3) . . . . ?
C11A C005 C10 C00A -4.8(7) . . . . ?
C11A C005 C10 C00E 178.3(6) . . . . ?
C11A C6 C8 C7 0.0 . . . . ?
C6 C11A C5 C9 0.0 . . . . ?
C6 C8 C7 C9 0.0 . . . . ?
C8 C7 C9 C5 0.0 . . . . ?
C7 C9 C5 C11A 0.0 . . . . ?
C5 C11A C6 C8 0.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
