# 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_mo_0926_0m
_database_code_depnum_ccdc_archive 'CCDC 2171272'
loop_
_audit_author_name
_audit_author_address
'Chuanle Chuanle Zhu'
;South China University of Technology
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 F N2 O'
_chemical_formula_sum            'C20 H17 F N2 O'
_chemical_formula_weight         320.35
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.0036(15)
_cell_length_b                   14.799(4)
_cell_length_c                   21.367(7)
_cell_angle_alpha                86.545(10)
_cell_angle_beta                 86.339(9)
_cell_angle_gamma                83.061(11)
_cell_volume                     1565.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.566
_cell_measurement_theta_min      2.422
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1149 before and 0.0673 after correction. The Ratio of minimum to maximum transmission is 0.8027. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15038
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.913
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2852
_reflns_number_total             5420
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.582
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.1143
_refine_ls_restrained_S_all      1.117
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2975
_refine_ls_wR_factor_ref         0.3519
_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.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C28(H28A,H28B), C13(H13A,H13B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C3(H3), C2(H2), C38(H38), C23(H23), C5(H5), C25(H25), C17(H17),
 C22(H22), C16(H16), C1(H1), C18(H18), C39(H39), C24(H24), C36(H36), C19(H19),
 C21(H21), C4(H4), C20(H20), C37(H37)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C34(H34A,H34B,H34C)
;
_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
F001 F 0.7741(6) 0.1689(2) 0.48226(13) 0.0587(9) Uani 1 1 d . . . . .
F002 F 0.2681(6) 0.6672(2) 0.02480(13) 0.0601(10) Uani 1 1 d . . . . .
O003 O 1.0289(7) 0.1215(2) 0.40336(15) 0.0487(10) Uani 1 1 d . . . . .
O004 O 0.4968(7) 0.6039(2) 0.10049(15) 0.0482(10) Uani 1 1 d . . . . .
N005 N 1.2782(9) 0.0652(3) 0.31218(19) 0.0472(11) Uani 1 1 d . . . . .
N006 N 0.7240(9) 0.5304(3) 0.18783(18) 0.0453(11) Uani 1 1 d . . . . .
C8 C 0.2756(10) 0.6656(4) 0.0868(2) 0.0431(13) Uani 1 1 d . . . . .
N008 N 1.2680(11) 0.0779(3) 0.24766(19) 0.0582(13) Uani 1 1 d . . . . .
C31 C 0.8022(10) 0.1784(4) 0.4203(2) 0.0442(13) Uani 1 1 d . . . . .
C7 C 0.1050(10) 0.7138(3) 0.1255(2) 0.0423(12) Uani 1 1 d . . . . .
N00B N 0.6949(9) 0.5312(3) 0.2524(2) 0.0525(12) Uani 1 1 d . . . . .
C30 C 1.0763(10) 0.1209(4) 0.3400(2) 0.0435(13) Uani 1 1 d . . . . .
C11 C 0.5242(10) 0.5913(3) 0.1632(2) 0.0411(12) Uani 1 1 d . . . . .
C6 C -0.1237(11) 0.7815(4) 0.1036(2) 0.0488(14) Uani 1 1 d . . . . .
C26 C 0.4019(11) 0.2944(3) 0.4095(3) 0.0501(14) Uani 1 1 d . . . . .
C00G C 1.4943(11) -0.0182(4) 0.4016(3) 0.0508(14) Uani 1 1 d . . . . .
H00G H 1.357179 0.008694 0.429784 0.061 Uiso 1 1 calc R . . . .
C3 C -0.5567(12) 0.9102(4) 0.0686(3) 0.0597(16) Uani 1 1 d . . . . .
H3 H -0.701838 0.953911 0.056645 0.072 Uiso 1 1 calc R . . . .
C15 C 0.9404(10) 0.4717(4) 0.1586(2) 0.0427(12) Uani 1 1 d . . . . .
C10 C 0.3766(10) 0.6331(4) 0.2091(2) 0.0460(13) Uani 1 1 d . . . . .
C2 C -0.4937(13) 0.8968(4) 0.1311(3) 0.0614(16) Uani 1 1 d . . . . .
H2 H -0.595901 0.931391 0.162280 0.074 Uiso 1 1 calc R . . . .
C9 C 0.1429(11) 0.7040(4) 0.1951(2) 0.0494(13) Uani 1 1 d . . . . .
H9A H 0.177049 0.763273 0.210295 0.059 Uiso 1 1 calc R . . . .
H9B H -0.023502 0.686137 0.217553 0.059 Uiso 1 1 calc R . . . .
C38 C 1.9064(11) -0.1178(4) 0.3840(3) 0.0551(15) Uani 1 1 d . . . . .
H38 H 2.050817 -0.158202 0.400194 0.066 Uiso 1 1 calc R . . . .
C29 C 0.9390(12) 0.1711(4) 0.2959(2) 0.0506(14) Uani 1 1 d . . . . .
C35 C 1.4865(11) 0.0018(3) 0.3379(2) 0.0451(13) Uani 1 1 d . . . . .
C23 C -0.0519(13) 0.4131(4) 0.4492(3) 0.0620(16) Uani 1 1 d . . . . .
H23 H -0.204232 0.453183 0.463013 0.074 Uiso 1 1 calc R . . . .
C27 C 0.6397(11) 0.2353(4) 0.3836(2) 0.0471(13) Uani 1 1 d . . . . .
C5 C -0.1917(12) 0.7962(4) 0.0411(3) 0.0582(16) Uani 1 1 d . . . . .
H5 H -0.089367 0.762398 0.009531 0.070 Uiso 1 1 calc R . . . .
C25 C 0.3087(13) 0.2967(4) 0.4721(3) 0.0595(16) Uani 1 1 d . . . . .
H25 H 0.401964 0.257165 0.502262 0.071 Uiso 1 1 calc R . . . .
C17 C 1.1750(11) 0.4045(4) 0.0696(3) 0.0534(14) Uani 1 1 d . . . . .
H17 H 1.192021 0.397877 0.025506 0.064 Uiso 1 1 calc R . . . .
C22 C 0.0324(12) 0.4134(4) 0.3872(3) 0.0610(16) Uani 1 1 d . . . . .
H22 H -0.063031 0.453260 0.357625 0.073 Uiso 1 1 calc R . . . .
C16 C 0.9603(11) 0.4607(4) 0.0954(2) 0.0497(14) Uani 1 1 d . . . . .
H16 H 0.827510 0.491490 0.069296 0.060 Uiso 1 1 calc R . . . .
C1 C -0.2807(12) 0.8327(4) 0.1477(3) 0.0574(15) Uani 1 1 d . . . . .
H1 H -0.240844 0.823663 0.190687 0.069 Uiso 1 1 calc R . . . .
C18 C 1.3650(12) 0.3580(4) 0.1077(3) 0.0562(15) Uani 1 1 d . . . . .
H18 H 1.510031 0.318281 0.090023 0.067 Uiso 1 1 calc R . . . .
C12 C 0.4822(12) 0.5929(4) 0.2647(2) 0.0507(14) Uani 1 1 d . . . . .
C28 C 0.6978(11) 0.2382(4) 0.3137(2) 0.0516(14) Uani 1 1 d . . . . .
H28A H 0.733258 0.300461 0.298674 0.062 Uiso 1 1 calc R . . . .
H28B H 0.538256 0.223442 0.292916 0.062 Uiso 1 1 calc R . . . .
C39 C 1.7058(12) -0.0782(4) 0.4237(3) 0.0583(16) Uani 1 1 d . . . . .
H39 H 1.712103 -0.092249 0.467603 0.070 Uiso 1 1 calc R . . . .
C32 C 1.0556(13) 0.1431(4) 0.2392(3) 0.0578(16) Uani 1 1 d . . . . .
C24 C 0.0875(14) 0.3536(4) 0.4919(3) 0.0678(17) Uani 1 1 d . . . . .
H24 H 0.029004 0.352495 0.535074 0.081 Uiso 1 1 calc R . . . .
C36 C 1.6888(12) -0.0384(4) 0.2970(3) 0.0564(15) Uani 1 1 d . . . . .
H36 H 1.684173 -0.024559 0.253066 0.068 Uiso 1 1 calc R . . . .
C19 C 1.3424(12) 0.3696(4) 0.1711(3) 0.0602(16) Uani 1 1 d . . . . .
H19 H 1.474531 0.338712 0.197331 0.072 Uiso 1 1 calc R . . . .
C21 C 0.2555(12) 0.3561(4) 0.3673(3) 0.0607(16) Uani 1 1 d . . . . .
H21 H 0.312642 0.357989 0.324063 0.073 Uiso 1 1 calc R . . . .
C4 C -0.4071(13) 0.8595(4) 0.0246(3) 0.0646(17) Uani 1 1 d . . . . .
H4 H -0.451118 0.867831 -0.018091 0.078 Uiso 1 1 calc R . . . .
C20 C 1.1276(12) 0.4261(4) 0.1973(3) 0.0575(16) Uani 1 1 d . . . . .
H20 H 1.110135 0.433129 0.241305 0.069 Uiso 1 1 calc R . . . .
C37 C 1.8959(13) -0.0984(4) 0.3206(3) 0.0610(16) Uani 1 1 d . . . . .
H37 H 2.032188 -0.126414 0.292710 0.073 Uiso 1 1 calc R . . . .
C13 C 0.3984(13) 0.6133(4) 0.3316(3) 0.0642(17) Uani 1 1 d . . . . .
H13A H 0.464904 0.560737 0.359651 0.077 Uiso 1 1 calc R . . . .
H13B H 0.199072 0.621888 0.336825 0.077 Uiso 1 1 calc R . . . .
C33 C 0.9827(18) 0.1716(5) 0.1734(3) 0.086(2) Uani 1 1 d . . . . .
H33A H 0.828150 0.220050 0.176137 0.103 Uiso 1 1 calc R . . . .
H33B H 1.136358 0.200086 0.152483 0.103 Uiso 1 1 calc R . . . .
C14 C 0.5082(15) 0.6980(5) 0.3505(3) 0.085(2) Uani 1 1 d . . . . .
H14A H 0.453125 0.749138 0.320999 0.128 Uiso 1 1 calc GR . . . .
H14B H 0.705458 0.687221 0.349687 0.128 Uiso 1 1 calc GR . . . .
H14C H 0.436960 0.712404 0.392973 0.128 Uiso 1 1 calc GR . . . .
C34 C 0.918(3) 0.1101(6) 0.1352(4) 0.172(6) Uani 1 1 d . . . . .
H34A H 0.989329 0.124160 0.092346 0.258 Uiso 1 1 calc GR . . . .
H34B H 0.721836 0.112052 0.135696 0.258 Uiso 1 1 calc GR . . . .
H34C H 0.997093 0.049107 0.149548 0.258 Uiso 1 1 calc GR . . . .


_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
F001 C31 1.323(5) . ?
F002 C8 1.326(5) . ?
O003 C31 1.371(6) . ?
O003 C30 1.360(6) . ?
O004 C8 1.382(6) . ?
O004 C11 1.354(6) . ?
N005 N008 1.383(5) . ?
N005 C30 1.355(6) . ?
N005 C35 1.429(6) . ?
N006 N00B 1.378(5) . ?
N006 C11 1.372(6) . ?
N006 C15 1.438(6) . ?
C8 C7 1.325(7) . ?
N008 C32 1.360(7) . ?
C31 C27 1.350(7) . ?
C7 C6 1.506(7) . ?
C7 C9 1.508(7) . ?
N00B C12 1.340(7) . ?
C30 C29 1.335(7) . ?
C11 C10 1.327(7) . ?
C6 C5 1.396(7) . ?
C6 C1 1.389(8) . ?
C26 C27 1.486(8) . ?
C26 C25 1.389(7) . ?
C26 C21 1.416(7) . ?
C00G H00G 0.9500 . ?
C00G C35 1.376(7) . ?
C00G C39 1.385(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(8) . ?
C3 C4 1.365(8) . ?
C15 C16 1.367(7) . ?
C15 C20 1.376(7) . ?
C10 C9 1.506(7) . ?
C10 C12 1.402(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C39 1.371(8) . ?
C38 C37 1.370(7) . ?
C29 C28 1.511(8) . ?
C29 C32 1.376(8) . ?
C35 C36 1.395(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.364(8) . ?
C23 C24 1.389(8) . ?
C27 C28 1.503(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.368(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(7) . ?
C17 C18 1.383(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.378(8) . ?
C16 H16 0.9500 . ?
C1 H1 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.373(7) . ?
C12 C13 1.501(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C39 H39 0.9500 . ?
C32 C33 1.498(8) . ?
C24 H24 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.381(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(8) . ?
C21 H21 0.9500 . ?
C4 H4 0.9500 . ?
C20 H20 0.9500 . ?
C37 H37 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.339(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C30 O003 C31 112.2(4) . . ?
C11 O004 C8 111.8(4) . . ?
N008 N005 C35 119.3(4) . . ?
C30 N005 N008 109.1(4) . . ?
C30 N005 C35 131.5(4) . . ?
N00B N006 C15 119.7(4) . . ?
C11 N006 N00B 108.4(4) . . ?
C11 N006 C15 131.9(4) . . ?
F002 C8 O004 104.7(4) . . ?
C7 C8 F002 126.2(4) . . ?
C7 C8 O004 129.1(4) . . ?
C32 N008 N005 104.4(4) . . ?
F001 C31 O003 105.7(4) . . ?
F001 C31 C27 125.2(5) . . ?
C27 C31 O003 129.1(5) . . ?
C8 C7 C6 123.4(5) . . ?
C8 C7 C9 119.4(4) . . ?
C6 C7 C9 117.2(4) . . ?
C12 N00B N006 105.5(4) . . ?
N005 C30 O003 122.7(4) . . ?
C29 C30 O003 127.8(5) . . ?
C29 C30 N005 109.5(5) . . ?
O004 C11 N006 122.0(4) . . ?
C10 C11 O004 128.1(5) . . ?
C10 C11 N006 109.9(4) . . ?
C5 C6 C7 124.2(5) . . ?
C1 C6 C7 118.8(5) . . ?
C1 C6 C5 117.0(5) . . ?
C25 C26 C27 126.4(5) . . ?
C25 C26 C21 115.6(5) . . ?
C21 C26 C27 118.0(5) . . ?
C35 C00G H00G 120.6 . . ?
C35 C00G C39 118.8(5) . . ?
C39 C00G H00G 120.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.1(5) . . ?
C16 C15 N006 121.9(4) . . ?
C16 C15 C20 121.0(5) . . ?
C20 C15 N006 117.1(4) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 C12 105.2(5) . . ?
C12 C10 C9 133.7(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 H2 120.2 . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.6 . . ?
C10 C9 C7 110.4(4) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(5) . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 C32 106.0(5) . . ?
C32 C29 C28 133.0(5) . . ?
C00G C35 N005 121.6(5) . . ?
C00G C35 C36 120.0(5) . . ?
C36 C35 N005 118.5(5) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(6) . . ?
C24 C23 H23 120.4 . . ?
C31 C27 C26 122.6(5) . . ?
C31 C27 C28 118.9(5) . . ?
C26 C27 C28 118.5(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C26 C25 H25 118.8 . . ?
C24 C25 C26 122.5(5) . . ?
C24 C25 H25 118.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(5) . . ?
C18 C17 H17 119.8 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C6 C1 H1 118.9 . . ?
C2 C1 C6 122.1(5) . . ?
C2 C1 H1 118.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.2 . . ?
N00B C12 C10 111.0(5) . . ?
N00B C12 C13 119.6(5) . . ?
C10 C12 C13 129.4(5) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 C29 111.0(4) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C00G C39 H39 119.1 . . ?
C38 C39 C00G 121.8(5) . . ?
C38 C39 H39 119.1 . . ?
N008 C32 C29 110.9(5) . . ?
N008 C32 C33 118.3(5) . . ?
C29 C32 C33 130.7(6) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C26 C21 H21 119.0 . . ?
C22 C21 C26 121.9(5) . . ?
C22 C21 H21 119.0 . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C15 C20 C19 119.2(5) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.5(5) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C32 C33 H33A 107.3 . . ?
C32 C33 H33B 107.3 . . ?
H33A C33 H33B 106.9 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33A 107.3 . . ?
C34 C33 H33B 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
