# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 
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data_230103_zj_zyh_3aa_0m
_database_code_depnum_ccdc_archive 'CCDC 2256635'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2023-04-16 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 F N3 O'
_chemical_formula_sum            'C26 H20 F N3 O'
_chemical_formula_weight         409.45
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4685(11)
_cell_length_b                   5.7414(7)
_cell_length_c                   37.581(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.187(3)
_cell_angle_gamma                90
_cell_volume                     2027.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.633
_cell_measurement_theta_min      4.126
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.9239.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            34858
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.691
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'zju Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4261
_reflns_number_total             4663
_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 (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.8469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1178
_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 Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
;
_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
F1 F 0.07523(9) 0.47426(18) 0.54706(2) 0.0444(2) Uani 1 1 d . . . . .
O1 O 0.43144(10) -0.13775(16) 0.56209(3) 0.0335(2) Uani 1 1 d . . . . .
N1 N 0.63384(11) 0.32305(18) 0.53023(3) 0.0261(2) Uani 1 1 d . . . . .
N2 N 0.80100(12) -0.06166(18) 0.51560(3) 0.0286(2) Uani 1 1 d . . . . .
N3 N 0.39985(11) 0.25077(19) 0.56624(3) 0.0248(2) Uani 1 1 d . . . . .
H3 H 0.424667 0.392320 0.560525 0.030 Uiso 1 1 calc R U . . .
C1 C 0.75212(14) 0.3453(2) 0.51446(4) 0.0293(3) Uani 1 1 d . . . . .
H1 H 0.780174 0.496222 0.507732 0.035 Uiso 1 1 calc R U . . .
C2 C 0.83543(13) 0.1553(2) 0.50758(4) 0.0275(3) Uani 1 1 d . . . . .
H2 H 0.919653 0.180949 0.496804 0.033 Uiso 1 1 calc R U . . .
C3 C 0.68057(13) -0.0847(2) 0.53053(3) 0.0264(3) Uani 1 1 d . . . . .
H3A H 0.649948 -0.236382 0.536134 0.032 Uiso 1 1 calc R U . . .
C4 C 0.59906(12) 0.1053(2) 0.53808(3) 0.0217(2) Uani 1 1 d . . . . .
C5 C 0.46904(13) 0.0628(2) 0.55634(3) 0.0238(2) Uani 1 1 d . . . . .
C6 C 0.28138(13) 0.2107(2) 0.58694(3) 0.0276(3) Uani 1 1 d . . . . .
H6A H 0.313755 0.105297 0.607171 0.033 Uiso 1 1 calc R U . . .
H6B H 0.204064 0.130524 0.571444 0.033 Uiso 1 1 calc R U . . .
C7 C 0.22208(12) 0.4290(2) 0.60165(3) 0.0249(3) Uani 1 1 d . . . . .
C8 C 0.11502(13) 0.5510(3) 0.58097(3) 0.0303(3) Uani 1 1 d . . . . .
C9 C 0.04437(13) 0.7406(3) 0.59288(4) 0.0360(3) Uani 1 1 d . . . . .
H9 H -0.028205 0.818331 0.577591 0.043 Uiso 1 1 calc R U . . .
C10 C 0.08280(15) 0.8132(3) 0.62768(4) 0.0369(3) Uani 1 1 d . . . . .
H10 H 0.036203 0.942943 0.636730 0.044 Uiso 1 1 calc R U . . .
C11 C 0.18927(14) 0.6978(3) 0.64956(4) 0.0325(3) Uani 1 1 d . . . . .
H11 H 0.214779 0.749788 0.673498 0.039 Uiso 1 1 calc R U . . .
C12 C 0.25968(12) 0.5062(2) 0.63704(3) 0.0252(3) Uani 1 1 d . . . . .
C13 C 0.37341(12) 0.3900(2) 0.66215(3) 0.0246(3) Uani 1 1 d . . . . .
C14 C 0.51711(12) 0.3696(2) 0.65019(3) 0.0223(2) Uani 1 1 d . . . . .
C15 C 0.56997(13) 0.5471(2) 0.63016(3) 0.0252(3) Uani 1 1 d . . . . .
H15 H 0.515243 0.684295 0.624865 0.030 Uiso 1 1 calc R U . . .
C16 C 0.70180(13) 0.5251(2) 0.61789(3) 0.0284(3) Uani 1 1 d . . . . .
H16 H 0.736830 0.647708 0.604448 0.034 Uiso 1 1 calc R U . . .
C17 C 0.78238(13) 0.3256(2) 0.62513(4) 0.0306(3) Uani 1 1 d . . . . .
H17 H 0.872553 0.311107 0.616742 0.037 Uiso 1 1 calc R U . . .
C18 C 0.73057(14) 0.1473(2) 0.64468(4) 0.0312(3) Uani 1 1 d . . . . .
H18 H 0.785282 0.009733 0.649596 0.037 Uiso 1 1 calc R U . . .
C19 C 0.59900(13) 0.1685(2) 0.65717(3) 0.0263(3) Uani 1 1 d . . . . .
H19 H 0.564482 0.045174 0.670556 0.032 Uiso 1 1 calc R U . . .
C20 C 0.34134(13) 0.3188(3) 0.69417(3) 0.0298(3) Uani 1 1 d . . . . .
H20 H 0.243091 0.315633 0.697049 0.036 Uiso 1 1 calc R U . . .
C21 C 0.44170(13) 0.2444(2) 0.72561(3) 0.0285(3) Uani 1 1 d . . . . .
C22 C 0.41966(15) 0.0415(3) 0.74455(4) 0.0364(3) Uani 1 1 d . . . . .
H22 H 0.340559 -0.055671 0.736791 0.044 Uiso 1 1 calc R U . . .
C23 C 0.51240(16) -0.0195(3) 0.77463(4) 0.0406(3) Uani 1 1 d . . . . .
H23 H 0.497870 -0.160112 0.786981 0.049 Uiso 1 1 calc R U . . .
C24 C 0.62581(16) 0.1232(3) 0.78674(4) 0.0409(4) Uani 1 1 d . . . . .
H24 H 0.688299 0.082142 0.807571 0.049 Uiso 1 1 calc R U . . .
C25 C 0.64788(17) 0.3259(3) 0.76843(4) 0.0420(4) Uani 1 1 d . . . . .
H25 H 0.725685 0.424578 0.776681 0.050 Uiso 1 1 calc R U . . .
C26 C 0.55651(15) 0.3858(3) 0.73797(4) 0.0343(3) Uani 1 1 d . . . . .
H26 H 0.572729 0.525005 0.725435 0.041 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
F1 C8 1.3567(16) . ?
O1 C5 1.2325(15) . ?
N1 C1 1.3371(16) . ?
N1 C4 1.3352(16) . ?
N2 C2 1.3315(17) . ?
N2 C3 1.3389(17) . ?
N3 H3 0.8800 . ?
N3 C5 1.3389(16) . ?
N3 C6 1.4611(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.3893(17) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.3859(17) . ?
C4 C5 1.5024(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5067(18) . ?
C7 C8 1.3871(18) . ?
C7 C12 1.4049(18) . ?
C8 C9 1.382(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3874(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3977(18) . ?
C12 C13 1.4972(16) . ?
C13 C14 1.4900(16) . ?
C13 C20 1.3413(18) . ?
C14 C15 1.3964(17) . ?
C14 C19 1.3974(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3895(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3842(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3904(18) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.4833(17) . ?
C21 C22 1.394(2) . ?
C21 C26 1.389(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(2) . ?
C26 H26 0.9500 . ?

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
C4 N1 C1 115.51(10) . . ?
C2 N2 C3 115.63(11) . . ?
C5 N3 H3 121.4 . . ?
C5 N3 C6 117.12(10) . . ?
C6 N3 H3 121.4 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.29(11) . . ?
C2 C1 H1 118.9 . . ?
N2 C2 C1 122.11(11) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N2 C3 H3A 118.9 . . ?
N2 C3 C4 122.24(11) . . ?
C4 C3 H3A 118.9 . . ?
N1 C4 C3 122.18(11) . . ?
N1 C4 C5 119.46(10) . . ?
C3 C4 C5 118.36(11) . . ?
O1 C5 N3 122.84(11) . . ?
O1 C5 C4 120.19(11) . . ?
N3 C5 C4 116.96(10) . . ?
N3 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
N3 C6 C7 114.23(10) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C8 C7 C6 119.61(12) . . ?
C8 C7 C12 116.87(12) . . ?
C12 C7 C6 123.23(11) . . ?
F1 C8 C7 117.39(13) . . ?
F1 C8 C9 118.12(12) . . ?
C9 C8 C7 124.47(13) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.71(12) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.28(13) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.21(13) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C13 122.23(11) . . ?
C11 C12 C7 119.47(11) . . ?
C11 C12 C13 118.29(11) . . ?
C14 C13 C12 117.18(10) . . ?
C20 C13 C12 118.41(11) . . ?
C20 C13 C14 124.37(11) . . ?
C15 C14 C13 120.51(11) . . ?
C15 C14 C19 118.45(11) . . ?
C19 C14 C13 120.97(11) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.66(11) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.40(12) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.52(12) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.40(12) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.57(12) . . ?
C18 C19 H19 119.7 . . ?
C13 C20 H20 116.3 . . ?
C13 C20 C21 127.44(11) . . ?
C21 C20 H20 116.3 . . ?
C22 C21 C20 121.69(13) . . ?
C26 C21 C20 119.64(12) . . ?
C26 C21 C22 118.57(12) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.46(14) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.38(14) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.68(13) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.11(15) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.78(14) . . ?
C25 C26 H26 119.6 . . ?

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
F1 C8 C9 C10 178.23(12) . . . . ?
N1 C1 C2 N2 1.4(2) . . . . ?
N1 C4 C5 O1 176.24(11) . . . . ?
N1 C4 C5 N3 -4.82(16) . . . . ?
N2 C3 C4 N1 1.50(19) . . . . ?
N2 C3 C4 C5 -177.34(11) . . . . ?
N3 C6 C7 C8 88.23(14) . . . . ?
N3 C6 C7 C12 -98.21(14) . . . . ?
C1 N1 C4 C3 0.28(18) . . . . ?
C1 N1 C4 C5 179.11(11) . . . . ?
C2 N2 C3 C4 -1.75(18) . . . . ?
C3 N2 C2 C1 0.36(19) . . . . ?
C3 C4 C5 O1 -4.88(17) . . . . ?
C3 C4 C5 N3 174.06(11) . . . . ?
C4 N1 C1 C2 -1.67(19) . . . . ?
C5 N3 C6 C7 171.68(10) . . . . ?
C6 N3 C5 O1 4.46(17) . . . . ?
C6 N3 C5 C4 -174.45(10) . . . . ?
C6 C7 C8 F1 -4.36(17) . . . . ?
C6 C7 C8 C9 174.01(12) . . . . ?
C6 C7 C12 C11 -173.71(11) . . . . ?
C6 C7 C12 C13 6.25(18) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C12 C13 C14 55.96(16) . . . . ?
C7 C12 C13 C20 -126.29(14) . . . . ?
C8 C7 C12 C11 0.02(18) . . . . ?
C8 C7 C12 C13 179.97(11) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C11 C12 C7 0.0(2) . . . . ?
C10 C11 C12 C13 -179.96(12) . . . . ?
C11 C12 C13 C14 -124.09(13) . . . . ?
C11 C12 C13 C20 53.66(17) . . . . ?
C12 C7 C8 F1 -178.32(11) . . . . ?
C12 C7 C8 C9 0.05(19) . . . . ?
C12 C13 C14 C15 36.13(16) . . . . ?
C12 C13 C14 C19 -140.67(12) . . . . ?
C12 C13 C20 C21 -166.77(13) . . . . ?
C13 C14 C15 C16 -177.73(11) . . . . ?
C13 C14 C19 C18 177.46(12) . . . . ?
C13 C20 C21 C22 -132.74(16) . . . . ?
C13 C20 C21 C26 51.0(2) . . . . ?
C14 C13 C20 C21 10.8(2) . . . . ?
C14 C15 C16 C17 0.50(19) . . . . ?
C15 C14 C19 C18 0.60(18) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C17 C18 C19 C14 0.0(2) . . . . ?
C19 C14 C15 C16 -0.85(18) . . . . ?
C20 C13 C14 C15 -141.47(14) . . . . ?
C20 C13 C14 C19 41.73(19) . . . . ?
C20 C21 C22 C23 -177.62(13) . . . . ?
C20 C21 C26 C25 176.70(13) . . . . ?
C21 C22 C23 C24 1.6(2) . . . . ?
C22 C21 C26 C25 0.3(2) . . . . ?
C22 C23 C24 C25 -0.9(2) . . . . ?
C23 C24 C25 C26 -0.1(2) . . . . ?
C24 C25 C26 C21 0.4(2) . . . . ?
C26 C21 C22 C23 -1.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_230103_zj_zyh_5aa_tbu_0m
_database_code_depnum_ccdc_archive 'CCDC 2256636'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2023-04-16 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30 F N3 O3'
_chemical_formula_sum            'C33 H30 F N3 O3'
_chemical_formula_weight         535.60
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   10.3014(13)
_cell_length_b                   15.605(2)
_cell_length_c                   18.244(2)
_cell_angle_alpha                82.729(4)
_cell_angle_beta                 80.543(4)
_cell_angle_gamma                81.413(4)
_cell_volume                     2844.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.493
_cell_measurement_theta_min      3.467
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.9275.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54150
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.590
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'zju Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11125
_reflns_number_total             12693
_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 (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         12693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.092
_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)+(0.0605P)²+0.5222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1329
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), N6(H6), C34(H34), C35(H35), C36(H36), C42(H42),
 C43(H43), C44(H44), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C55(H55),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_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
F1 F 1.10779(7) 0.46376(5) 0.77790(5) 0.0453(2) Uani 1 1 d . . . . .
O1 O 0.71670(9) 0.29347(6) 0.71092(5) 0.03564(19) Uani 1 1 d . . . . .
O2 O 0.88663(10) 0.69388(7) 0.60994(5) 0.0467(2) Uani 1 1 d . . . . .
O3 O 0.79630(9) 0.69753(6) 0.50411(4) 0.03463(19) Uani 1 1 d . . . . .
N1 N 0.88319(12) 0.17103(7) 0.85369(7) 0.0412(3) Uani 1 1 d . . . . .
N2 N 0.70775(11) 0.05465(7) 0.84245(6) 0.0364(2) Uani 1 1 d . . . . .
N3 N 0.89404(9) 0.31962(6) 0.76080(6) 0.0286(2) Uani 1 1 d . . . . .
H3 H 0.956573 0.296215 0.787550 0.034 Uiso 1 1 calc R U . . .
C1 C 0.87770(16) 0.09652(10) 0.89819(9) 0.0493(4) Uani 1 1 d . . . . .
H1 H 0.936222 0.081997 0.934372 0.059 Uiso 1 1 calc R U . . .
C2 C 0.78945(14) 0.04003(9) 0.89311(8) 0.0396(3) Uani 1 1 d . . . . .
H2 H 0.787041 -0.011286 0.927153 0.048 Uiso 1 1 calc R U . . .
C3 C 0.71612(11) 0.12786(8) 0.79574(7) 0.0308(2) Uani 1 1 d . . . . .
H3A H 0.662262 0.139944 0.757153 0.037 Uiso 1 1 calc R U . . .
C4 C 0.80149(11) 0.18645(7) 0.80234(6) 0.0277(2) Uani 1 1 d . . . . .
C5 C 0.80010(11) 0.27148(7) 0.75312(6) 0.0270(2) Uani 1 1 d . . . . .
C6 C 0.89621(12) 0.40912(7) 0.72651(6) 0.0294(2) Uani 1 1 d . . . . .
H6A H 0.825025 0.424875 0.694896 0.035 Uiso 1 1 calc R U . . .
H6B H 0.982455 0.414562 0.694307 0.035 Uiso 1 1 calc R U . . .
C7 C 0.87584(11) 0.47016(7) 0.78679(6) 0.0278(2) Uani 1 1 d . . . . .
C8 C 0.98486(12) 0.49209(8) 0.81268(7) 0.0340(3) Uani 1 1 d . . . . .
C9 C 0.97665(14) 0.54136(9) 0.87108(8) 0.0414(3) Uani 1 1 d . . . . .
H9 H 1.054286 0.555212 0.886254 0.050 Uiso 1 1 calc R U . . .
C10 C 0.85198(15) 0.57000(9) 0.90689(8) 0.0423(3) Uani 1 1 d . . . . .
H10 H 0.843227 0.602753 0.948326 0.051 Uiso 1 1 calc R U . . .
C11 C 0.73919(13) 0.55136(8) 0.88285(7) 0.0358(3) Uani 1 1 d . . . . .
H11 H 0.653970 0.571333 0.908158 0.043 Uiso 1 1 calc R U . . .
C12 C 0.74957(11) 0.50346(7) 0.82177(6) 0.0276(2) Uani 1 1 d . . . . .
C13 C 0.62416(11) 0.49295(7) 0.79390(6) 0.0271(2) Uani 1 1 d . . . . .
C14 C 0.53559(11) 0.43772(7) 0.84503(6) 0.0276(2) Uani 1 1 d . . . . .
C15 C 0.59227(12) 0.36690(8) 0.88972(7) 0.0326(2) Uani 1 1 d . . . . .
H15 H 0.686078 0.355531 0.886805 0.039 Uiso 1 1 calc R U . . .
C16 C 0.51351(14) 0.31318(8) 0.93813(7) 0.0379(3) Uani 1 1 d . . . . .
H16 H 0.553538 0.264615 0.967207 0.046 Uiso 1 1 calc R U . . .
C17 C 0.37662(14) 0.33018(9) 0.94417(7) 0.0397(3) Uani 1 1 d . . . . .
H17 H 0.322533 0.293170 0.977050 0.048 Uiso 1 1 calc R U . . .
C18 C 0.31903(13) 0.40132(9) 0.90209(7) 0.0396(3) Uani 1 1 d . . . . .
H18 H 0.225063 0.413810 0.907059 0.048 Uiso 1 1 calc R U . . .
C19 C 0.39719(12) 0.45469(8) 0.85264(7) 0.0336(3) Uani 1 1 d . . . . .
H19 H 0.356310 0.503091 0.823771 0.040 Uiso 1 1 calc R U . . .
C20 C 0.59961(11) 0.53436(7) 0.72622(6) 0.0276(2) Uani 1 1 d . . . . .
C21 C 0.48276(11) 0.52716(8) 0.68908(6) 0.0302(2) Uani 1 1 d . . . . .
C22 C 0.47907(14) 0.45494(9) 0.65268(7) 0.0386(3) Uani 1 1 d . . . . .
H22 H 0.547318 0.406864 0.654770 0.046 Uiso 1 1 calc R U . . .
C23 C 0.37485(16) 0.45300(11) 0.61294(9) 0.0495(3) Uani 1 1 d . . . . .
H23 H 0.373232 0.403718 0.587568 0.059 Uiso 1 1 calc R U . . .
C24 C 0.27438(16) 0.52175(11) 0.61013(9) 0.0517(4) Uani 1 1 d . . . . .
H24 H 0.203736 0.519756 0.583092 0.062 Uiso 1 1 calc R U . . .
C25 C 0.27671(15) 0.59364(10) 0.64677(9) 0.0493(4) Uani 1 1 d . . . . .
H25 H 0.207097 0.640927 0.645451 0.059 Uiso 1 1 calc R U . . .
C26 C 0.38092(13) 0.59668(9) 0.68553(8) 0.0398(3) Uani 1 1 d . . . . .
H26 H 0.382897 0.646672 0.709914 0.048 Uiso 1 1 calc R U . . .
C27 C 0.69479(11) 0.58884(7) 0.68286(6) 0.0288(2) Uani 1 1 d . . . . .
H27 H 0.759991 0.603739 0.708547 0.035 Uiso 1 1 calc R U . . .
C28 C 0.69989(12) 0.61996(8) 0.61084(7) 0.0319(2) Uani 1 1 d . . . . .
H28 H 0.637174 0.607664 0.582120 0.038 Uiso 1 1 calc R U . . .
C29 C 0.80515(12) 0.67395(8) 0.57675(7) 0.0332(2) Uani 1 1 d . . . . .
C30 C 0.88750(14) 0.75464(10) 0.45776(7) 0.0417(3) Uani 1 1 d . . . . .
C31 C 1.02903(16) 0.71018(16) 0.45395(9) 0.0650(5) Uani 1 1 d . . . . .
H31A H 1.033673 0.650740 0.440724 0.098 Uiso 1 1 calc R U . . .
H31B H 1.058327 0.708082 0.502681 0.098 Uiso 1 1 calc R U . . .
H31C H 1.086777 0.742907 0.415975 0.098 Uiso 1 1 calc R U . . .
C32 C 0.8657(2) 0.84306(12) 0.48803(10) 0.0621(5) Uani 1 1 d . . . . .
H32A H 0.897360 0.836903 0.536472 0.093 Uiso 1 1 calc R U . . .
H32B H 0.770861 0.865264 0.494179 0.093 Uiso 1 1 calc R U . . .
H32C H 0.914950 0.883909 0.452905 0.093 Uiso 1 1 calc R U . . .
C33 C 0.84043(16) 0.76271(11) 0.38206(8) 0.0496(4) Uani 1 1 d . . . . .
H33A H 0.746973 0.788300 0.386679 0.074 Uiso 1 1 calc R U . . .
H33B H 0.849934 0.704829 0.364783 0.074 Uiso 1 1 calc R U . . .
H33C H 0.894060 0.800208 0.345983 0.074 Uiso 1 1 calc R U . . .
F2 F 0.28721(7) 1.14491(5) 0.04171(4) 0.03650(17) Uani 1 1 d . . . . .
O4 O 0.79869(8) 0.97928(6) 0.06414(5) 0.0371(2) Uani 1 1 d . . . . .
O5 O 0.38344(10) 0.93369(7) 0.34516(5) 0.0474(2) Uani 1 1 d . . . . .
O6 O 0.49824(9) 0.89420(6) 0.44260(5) 0.0360(2) Uani 1 1 d . . . . .
N4 N 0.58696(10) 0.84428(7) 0.18388(6) 0.0341(2) Uani 1 1 d . . . . .
N5 N 0.82979(10) 0.73645(7) 0.18549(7) 0.0380(2) Uani 1 1 d . . . . .
N6 N 0.57388(9) 0.99937(6) 0.09564(5) 0.02690(19) Uani 1 1 d . . . . .
H6 H 0.503978 0.974862 0.117669 0.032 Uiso 1 1 calc R U . . .
C34 C 0.59743(13) 0.76742(8) 0.22518(8) 0.0380(3) Uani 1 1 d . . . . .
H34 H 0.520068 0.748304 0.254626 0.046 Uiso 1 1 calc R U . . .
C35 C 0.71790(13) 0.71467(8) 0.22635(7) 0.0361(3) Uani 1 1 d . . . . .
H35 H 0.720760 0.660986 0.257457 0.043 Uiso 1 1 calc R U . . .
C36 C 0.81830(12) 0.81275(8) 0.14284(7) 0.0339(3) Uani 1 1 d . . . . .
H36 H 0.894786 0.830431 0.111389 0.041 Uiso 1 1 calc R U . . .
C37 C 0.69864(11) 0.86689(7) 0.14298(6) 0.0269(2) Uani 1 1 d . . . . .
C38 C 0.69503(11) 0.95407(7) 0.09695(6) 0.0273(2) Uani 1 1 d . . . . .
C39 C 0.55431(11) 1.08812(7) 0.05880(6) 0.0271(2) Uani 1 1 d . . . . .
H39A H 0.516306 1.088036 0.012368 0.033 Uiso 1 1 calc R U . . .
H39B H 0.640751 1.110877 0.045218 0.033 Uiso 1 1 calc R U . . .
C40 C 0.46159(11) 1.14584(7) 0.11056(6) 0.0254(2) Uani 1 1 d . . . . .
C41 C 0.32865(11) 1.16771(7) 0.10308(7) 0.0289(2) Uani 1 1 d . . . . .
C42 C 0.23508(12) 1.21018(8) 0.15384(8) 0.0358(3) Uani 1 1 d . . . . .
H42 H 0.144757 1.222851 0.146451 0.043 Uiso 1 1 calc R U . . .
C43 C 0.27649(13) 1.23373(8) 0.21570(8) 0.0386(3) Uani 1 1 d . . . . .
H43 H 0.213971 1.262238 0.252108 0.046 Uiso 1 1 calc R U . . .
C44 C 0.40920(12) 1.21592(8) 0.22493(7) 0.0345(3) Uani 1 1 d . . . . .
H44 H 0.437136 1.233672 0.267120 0.041 Uiso 1 1 calc R U . . .
C45 C 0.50222(11) 1.17225(7) 0.17305(6) 0.0274(2) Uani 1 1 d . . . . .
C46 C 0.64461(11) 1.15419(7) 0.18489(6) 0.0281(2) Uani 1 1 d . . . . .
C47 C 0.73605(12) 1.20689(8) 0.13209(6) 0.0310(2) Uani 1 1 d . . . . .
C48 C 0.69227(14) 1.29307(9) 0.10675(7) 0.0390(3) Uani 1 1 d . . . . .
H48 H 0.606547 1.319271 0.126581 0.047 Uiso 1 1 calc R U . . .
C49 C 0.77211(17) 1.34095(10) 0.05307(8) 0.0495(4) Uani 1 1 d . . . . .
H49 H 0.741374 1.399690 0.036974 0.059 Uiso 1 1 calc R U . . .
C50 C 0.89689(16) 1.30301(12) 0.02288(8) 0.0514(4) Uani 1 1 d . . . . .
H50 H 0.951095 1.335270 -0.014516 0.062 Uiso 1 1 calc R U . . .
C51 C 0.94163(14) 1.21812(11) 0.04758(8) 0.0467(3) Uani 1 1 d . . . . .
H51 H 1.027329 1.192329 0.027308 0.056 Uiso 1 1 calc R U . . .
C52 C 0.86267(13) 1.16980(9) 0.10186(7) 0.0370(3) Uani 1 1 d . . . . .
H52 H 0.894863 1.111490 0.118428 0.044 Uiso 1 1 calc R U . . .
C53 C 0.68042(11) 1.09365(8) 0.24098(6) 0.0289(2) Uani 1 1 d . . . . .
C54 C 0.81265(11) 1.08397(8) 0.26669(6) 0.0294(2) Uani 1 1 d . . . . .
C55 C 0.85781(12) 1.15644(9) 0.28678(7) 0.0335(3) Uani 1 1 d . . . . .
H55 H 0.805305 1.211805 0.282365 0.040 Uiso 1 1 calc R U . . .
C56 C 0.97871(13) 1.14866(10) 0.31319(7) 0.0421(3) Uani 1 1 d . . . . .
H56 H 1.008066 1.198448 0.326939 0.051 Uiso 1 1 calc R U . . .
C57 C 1.05623(13) 1.06833(12) 0.31941(8) 0.0475(3) Uani 1 1 d . . . . .
H57 H 1.139170 1.062930 0.337045 0.057 Uiso 1 1 calc R U . . .
C58 C 1.01243(14) 0.99599(11) 0.29987(8) 0.0456(3) Uani 1 1 d . . . . .
H58 H 1.065260 0.940768 0.304450 0.055 Uiso 1 1 calc R U . . .
C59 C 0.89163(13) 1.00355(9) 0.27356(7) 0.0376(3) Uani 1 1 d . . . . .
H59 H 0.862645 0.953445 0.260150 0.045 Uiso 1 1 calc R U . . .
C60 C 0.58342(12) 1.03746(8) 0.27991(6) 0.0310(2) Uani 1 1 d . . . . .
H60 H 0.506251 1.038290 0.257460 0.037 Uiso 1 1 calc R U . . .
C61 C 0.59094(13) 0.98509(8) 0.34346(7) 0.0337(3) Uani 1 1 d . . . . .
H61 H 0.666914 0.979689 0.367833 0.040 Uiso 1 1 calc R U . . .
C62 C 0.47895(13) 0.93560(8) 0.37527(7) 0.0341(3) Uani 1 1 d . . . . .
C63 C 0.39940(13) 0.84082(9) 0.48617(7) 0.0376(3) Uani 1 1 d . . . . .
C64 C 0.3943(2) 0.76319(11) 0.44472(10) 0.0589(4) Uani 1 1 d . . . . .
H64A H 0.352633 0.783070 0.399915 0.088 Uiso 1 1 calc R U . . .
H64B H 0.342394 0.721714 0.477322 0.088 Uiso 1 1 calc R U . . .
H64C H 0.484733 0.734682 0.430167 0.088 Uiso 1 1 calc R U . . .
C65 C 0.26538(16) 0.89536(13) 0.50179(9) 0.0562(4) Uani 1 1 d . . . . .
H65A H 0.276239 0.948982 0.521563 0.084 Uiso 1 1 calc R U . . .
H65B H 0.206209 0.862230 0.538544 0.084 Uiso 1 1 calc R U . . .
H65C H 0.226948 0.910165 0.455380 0.084 Uiso 1 1 calc R U . . .
C66 C 0.45838(16) 0.81192(10) 0.55805(8) 0.0492(3) Uani 1 1 d . . . . .
H66A H 0.545772 0.777870 0.546486 0.074 Uiso 1 1 calc R U . . .
H66B H 0.399588 0.775982 0.592323 0.074 Uiso 1 1 calc R U . . .
H66C H 0.467712 0.863319 0.581574 0.074 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
F1 C8 1.3571(15) . ?
O1 C5 1.2292(14) . ?
O2 C29 1.2084(16) . ?
O3 C29 1.3440(14) . ?
O3 C30 1.4800(15) . ?
N1 C1 1.3341(17) . ?
N1 C4 1.3362(15) . ?
N2 C2 1.3264(17) . ?
N2 C3 1.3408(16) . ?
N3 H3 0.8800 . ?
N3 C5 1.3449(15) . ?
N3 C6 1.4581(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.3784(19) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.3879(16) . ?
C4 C5 1.5047(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5134(16) . ?
C7 C8 1.3898(16) . ?
C7 C12 1.4067(16) . ?
C8 C9 1.3755(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3884(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3998(17) . ?
C12 C13 1.5016(16) . ?
C13 C14 1.4822(15) . ?
C13 C20 1.3630(15) . ?
C14 C15 1.4010(16) . ?
C14 C19 1.3977(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3862(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3823(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.3881(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.4993(16) . ?
C20 C27 1.4607(16) . ?
C21 C22 1.3869(18) . ?
C21 C26 1.3950(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3965(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.3885(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.3373(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.4801(16) . ?
C30 C31 1.513(2) . ?
C30 C32 1.523(2) . ?
C30 C33 1.522(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
F2 C41 1.3658(13) . ?
O4 C38 1.2285(14) . ?
O5 C62 1.2088(16) . ?
O6 C62 1.3441(15) . ?
O6 C63 1.4773(14) . ?
N4 C34 1.3330(16) . ?
N4 C37 1.3331(15) . ?
N5 C35 1.3305(17) . ?
N5 C36 1.3382(16) . ?
N6 H6 0.8800 . ?
N6 C38 1.3416(15) . ?
N6 C39 1.4616(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.3847(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.3863(16) . ?
C37 C38 1.5044(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5091(16) . ?
C40 C41 1.3859(16) . ?
C40 C45 1.4041(15) . ?
C41 C42 1.3774(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.3787(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.3874(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.3960(17) . ?
C45 C46 1.4977(16) . ?
C46 C47 1.4913(16) . ?
C46 C53 1.3605(16) . ?
C47 C48 1.3986(18) . ?
C47 C52 1.3997(19) . ?
C48 H48 0.9500 . ?
C48 C49 1.3882(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.380(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.3929(18) . ?
C52 H52 0.9500 . ?
C53 C54 1.4929(16) . ?
C53 C60 1.4637(16) . ?
C54 C55 1.3957(17) . ?
C54 C59 1.3933(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.3911(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.3895(19) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.3374(17) . ?
C61 H61 0.9500 . ?
C61 C62 1.4822(17) . ?
C63 C64 1.519(2) . ?
C63 C65 1.514(2) . ?
C63 C66 1.524(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
C29 O3 C30 120.91(10) . . ?
C1 N1 C4 116.30(11) . . ?
C2 N2 C3 116.07(11) . . ?
C5 N3 H3 118.7 . . ?
C5 N3 C6 122.50(10) . . ?
C6 N3 H3 118.7 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.80(13) . . ?
C2 C1 H1 119.1 . . ?
N2 C2 C1 122.44(12) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 H3A 119.2 . . ?
N2 C3 C4 121.66(11) . . ?
C4 C3 H3A 119.2 . . ?
N1 C4 C3 121.64(11) . . ?
N1 C4 C5 118.10(10) . . ?
C3 C4 C5 120.21(10) . . ?
O1 C5 N3 124.55(10) . . ?
O1 C5 C4 120.85(10) . . ?
N3 C5 C4 114.59(10) . . ?
N3 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
N3 C6 C7 109.64(9) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C8 C7 C6 119.95(11) . . ?
C8 C7 C12 116.93(11) . . ?
C12 C7 C6 123.04(10) . . ?
F1 C8 C7 118.13(11) . . ?
F1 C8 C9 117.54(11) . . ?
C9 C8 C7 124.33(12) . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.81(12) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.53(12) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.77(12) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C13 122.30(10) . . ?
C11 C12 C7 119.50(11) . . ?
C11 C12 C13 118.15(10) . . ?
C14 C13 C12 115.23(9) . . ?
C20 C13 C12 119.17(10) . . ?
C20 C13 C14 125.60(10) . . ?
C15 C14 C13 118.90(10) . . ?
C19 C14 C13 122.94(10) . . ?
C19 C14 C15 118.13(11) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.98(11) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.09(11) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.64(12) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.63(12) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.48(11) . . ?
C18 C19 H19 119.8 . . ?
C13 C20 C21 125.64(10) . . ?
C13 C20 C27 119.39(10) . . ?
C27 C20 C21 114.93(9) . . ?
C22 C21 C20 120.88(11) . . ?
C22 C21 C26 118.94(12) . . ?
C26 C21 C20 119.98(11) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.88(13) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.73(14) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.76(13) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.91(14) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.77(13) . . ?
C25 C26 H26 119.6 . . ?
C20 C27 H27 116.5 . . ?
C28 C27 C20 126.91(11) . . ?
C28 C27 H27 116.5 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.70(11) . . ?
C29 C28 H28 120.6 . . ?
O2 C29 O3 125.29(11) . . ?
O2 C29 C28 124.53(11) . . ?
O3 C29 C28 110.18(10) . . ?
O3 C30 C31 109.84(12) . . ?
O3 C30 C32 109.35(11) . . ?
O3 C30 C33 101.85(11) . . ?
C31 C30 C32 113.67(15) . . ?
C31 C30 C33 111.02(13) . . ?
C33 C30 C32 110.45(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C62 O6 C63 120.63(10) . . ?
C34 N4 C37 116.24(10) . . ?
C35 N5 C36 115.57(11) . . ?
C38 N6 H6 119.0 . . ?
C38 N6 C39 122.09(9) . . ?
C39 N6 H6 119.0 . . ?
N4 C34 H34 119.1 . . ?
N4 C34 C35 121.85(12) . . ?
C35 C34 H34 119.1 . . ?
N5 C35 C34 122.38(11) . . ?
N5 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
N5 C36 H36 118.9 . . ?
N5 C36 C37 122.27(11) . . ?
C37 C36 H36 118.9 . . ?
N4 C37 C36 121.65(11) . . ?
N4 C37 C38 119.10(10) . . ?
C36 C37 C38 119.24(10) . . ?
O4 C38 N6 124.65(10) . . ?
O4 C38 C37 120.01(10) . . ?
N6 C38 C37 115.33(10) . . ?
N6 C39 H39A 109.7 . . ?
N6 C39 H39B 109.7 . . ?
N6 C39 C40 109.70(9) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C41 C40 C39 121.33(10) . . ?
C41 C40 C45 116.72(10) . . ?
C45 C40 C39 121.61(10) . . ?
F2 C41 C40 117.92(10) . . ?
F2 C41 C42 117.73(10) . . ?
C42 C41 C40 124.34(11) . . ?
C41 C42 H42 121.0 . . ?
C41 C42 C43 117.98(11) . . ?
C43 C42 H42 121.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.19(12) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.87(12) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C46 120.80(10) . . ?
C44 C45 C40 119.86(11) . . ?
C44 C45 C46 119.34(10) . . ?
C47 C46 C45 114.90(10) . . ?
C53 C46 C45 119.50(10) . . ?
C53 C46 C47 125.60(10) . . ?
C48 C47 C46 120.16(11) . . ?
C48 C47 C52 118.33(11) . . ?
C52 C47 C46 121.29(11) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.04(14) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.04(14) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.55(13) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.82(14) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.21(14) . . ?
C51 C52 H52 119.9 . . ?
C46 C53 C54 123.01(10) . . ?
C46 C53 C60 118.68(10) . . ?
C60 C53 C54 118.27(10) . . ?
C55 C54 C53 119.70(11) . . ?
C59 C54 C53 121.83(11) . . ?
C59 C54 C55 118.44(11) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.85(13) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 119.98(13) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.72(12) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.43(14) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 H59 119.7 . . ?
C58 C59 C54 120.58(13) . . ?
C58 C59 H59 119.7 . . ?
C53 C60 H60 116.3 . . ?
C61 C60 C53 127.47(11) . . ?
C61 C60 H60 116.3 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 118.99(11) . . ?
C62 C61 H61 120.5 . . ?
O5 C62 O6 125.06(11) . . ?
O5 C62 C61 124.69(11) . . ?
O6 C62 C61 110.24(10) . . ?
O6 C63 C64 108.97(11) . . ?
O6 C63 C65 110.77(11) . . ?
O6 C63 C66 102.02(11) . . ?
C64 C63 C66 110.97(13) . . ?
C65 C63 C64 112.71(14) . . ?
C65 C63 C66 110.89(12) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

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
F1 C8 C9 C10 -179.70(12) . . . . ?
N1 C1 C2 N2 2.2(3) . . . . ?
N1 C4 C5 O1 -171.66(11) . . . . ?
N1 C4 C5 N3 7.19(15) . . . . ?
N2 C3 C4 N1 2.69(19) . . . . ?
N2 C3 C4 C5 -174.87(11) . . . . ?
N3 C6 C7 C8 91.58(12) . . . . ?
N3 C6 C7 C12 -85.03(13) . . . . ?
C1 N1 C4 C3 -0.2(2) . . . . ?
C1 N1 C4 C5 177.41(13) . . . . ?
C2 N2 C3 C4 -2.62(18) . . . . ?
C3 N2 C2 C1 0.3(2) . . . . ?
C3 C4 C5 O1 5.98(17) . . . . ?
C3 C4 C5 N3 -175.17(10) . . . . ?
C4 N1 C1 C2 -2.1(2) . . . . ?
C5 N3 C6 C7 115.84(12) . . . . ?
C6 N3 C5 O1 8.22(18) . . . . ?
C6 N3 C5 C4 -170.59(10) . . . . ?
C6 C7 C8 F1 5.82(16) . . . . ?
C6 C7 C8 C9 -174.71(11) . . . . ?
C6 C7 C12 C11 172.66(10) . . . . ?
C6 C7 C12 C13 -10.09(16) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C7 C12 C13 C14 114.17(12) . . . . ?
C7 C12 C13 C20 -66.72(15) . . . . ?
C8 C7 C12 C11 -4.04(16) . . . . ?
C8 C7 C12 C13 173.21(10) . . . . ?
C8 C9 C10 C11 -1.8(2) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 C7 3.23(18) . . . . ?
C10 C11 C12 C13 -174.13(11) . . . . ?
C11 C12 C13 C14 -68.54(13) . . . . ?
C11 C12 C13 C20 110.56(13) . . . . ?
C12 C7 C8 F1 -177.38(10) . . . . ?
C12 C7 C8 C9 2.09(18) . . . . ?
C12 C13 C14 C15 -33.47(15) . . . . ?
C12 C13 C14 C19 144.36(11) . . . . ?
C12 C13 C20 C21 176.96(10) . . . . ?
C12 C13 C20 C27 -0.79(16) . . . . ?
C13 C14 C15 C16 -179.70(11) . . . . ?
C13 C14 C19 C18 -179.22(12) . . . . ?
C13 C20 C21 C22 -78.27(16) . . . . ?
C13 C20 C21 C26 107.00(14) . . . . ?
C13 C20 C27 C28 166.14(12) . . . . ?
C14 C13 C20 C21 -4.03(19) . . . . ?
C14 C13 C20 C27 178.21(10) . . . . ?
C14 C15 C16 C17 -1.5(2) . . . . ?
C15 C14 C19 C18 -1.38(18) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
C17 C18 C19 C14 -0.5(2) . . . . ?
C19 C14 C15 C16 2.36(18) . . . . ?
C20 C13 C14 C15 147.49(12) . . . . ?
C20 C13 C14 C19 -34.68(18) . . . . ?
C20 C21 C22 C23 -174.40(12) . . . . ?
C20 C21 C26 C25 175.37(12) . . . . ?
C20 C27 C28 C29 -179.65(11) . . . . ?
C21 C20 C27 C28 -11.85(17) . . . . ?
C21 C22 C23 C24 -0.8(2) . . . . ?
C22 C21 C26 C25 0.54(19) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C24 C25 C26 C21 -1.1(2) . . . . ?
C26 C21 C22 C23 0.39(19) . . . . ?
C27 C20 C21 C22 99.57(13) . . . . ?
C27 C20 C21 C26 -75.16(14) . . . . ?
C27 C28 C29 O2 -1.6(2) . . . . ?
C27 C28 C29 O3 178.64(11) . . . . ?
C29 O3 C30 C31 62.24(16) . . . . ?
C29 O3 C30 C32 -63.15(16) . . . . ?
C29 O3 C30 C33 179.97(12) . . . . ?
C30 O3 C29 O2 -2.0(2) . . . . ?
C30 O3 C29 C28 177.77(11) . . . . ?
F2 C41 C42 C43 -179.68(10) . . . . ?
N4 C34 C35 N5 -1.3(2) . . . . ?
N4 C37 C38 O4 173.61(11) . . . . ?
N4 C37 C38 N6 -6.08(15) . . . . ?
N5 C36 C37 N4 -2.42(19) . . . . ?
N5 C36 C37 C38 176.43(11) . . . . ?
N6 C39 C40 C41 -100.42(11) . . . . ?
N6 C39 C40 C45 72.75(13) . . . . ?
C34 N4 C37 C36 0.84(18) . . . . ?
C34 N4 C37 C38 -178.02(11) . . . . ?
C35 N5 C36 C37 1.99(19) . . . . ?
C36 N5 C35 C34 -0.2(2) . . . . ?
C36 C37 C38 O4 -5.27(16) . . . . ?
C36 C37 C38 N6 175.03(11) . . . . ?
C37 N4 C34 C35 0.93(19) . . . . ?
C38 N6 C39 C40 -131.34(11) . . . . ?
C39 N6 C38 O4 -4.94(17) . . . . ?
C39 N6 C38 C37 174.74(9) . . . . ?
C39 C40 C41 F2 -8.27(15) . . . . ?
C39 C40 C41 C42 171.04(11) . . . . ?
C39 C40 C45 C44 -171.60(10) . . . . ?
C39 C40 C45 C46 8.43(15) . . . . ?
C40 C41 C42 C43 1.01(18) . . . . ?
C40 C45 C46 C47 71.09(13) . . . . ?
C40 C45 C46 C53 -109.22(13) . . . . ?
C41 C40 C45 C44 1.87(15) . . . . ?
C41 C40 C45 C46 -178.10(10) . . . . ?
C41 C42 C43 C44 1.04(19) . . . . ?
C42 C43 C44 C45 -1.53(19) . . . . ?
C43 C44 C45 C40 0.01(18) . . . . ?
C43 C44 C45 C46 179.99(11) . . . . ?
C44 C45 C46 C47 -108.88(12) . . . . ?
C44 C45 C46 C53 70.80(15) . . . . ?
C45 C40 C41 F2 178.23(9) . . . . ?
C45 C40 C41 C42 -2.45(16) . . . . ?
C45 C46 C47 C48 35.08(15) . . . . ?
C45 C46 C47 C52 -139.44(11) . . . . ?
C45 C46 C53 C54 -167.35(10) . . . . ?
C45 C46 C53 C60 10.31(16) . . . . ?
C46 C47 C48 C49 -174.78(11) . . . . ?
C46 C47 C52 C51 174.19(11) . . . . ?
C46 C53 C54 C55 52.89(16) . . . . ?
C46 C53 C54 C59 -129.12(13) . . . . ?
C46 C53 C60 C61 -167.87(13) . . . . ?
C47 C46 C53 C54 12.30(18) . . . . ?
C47 C46 C53 C60 -170.04(11) . . . . ?
C47 C48 C49 C50 0.9(2) . . . . ?
C48 C47 C52 C51 -0.43(17) . . . . ?
C48 C49 C50 C51 -1.1(2) . . . . ?
C49 C50 C51 C52 0.6(2) . . . . ?
C50 C51 C52 C47 0.2(2) . . . . ?
C52 C47 C48 C49 -0.10(18) . . . . ?
C53 C46 C47 C48 -144.58(12) . . . . ?
C53 C46 C47 C52 40.90(17) . . . . ?
C53 C54 C55 C56 177.93(11) . . . . ?
C53 C54 C59 C58 -177.97(11) . . . . ?
C53 C60 C61 C62 177.81(11) . . . . ?
C54 C53 C60 C61 9.91(19) . . . . ?
C54 C55 C56 C57 0.36(19) . . . . ?
C55 C54 C59 C58 0.04(18) . . . . ?
C55 C56 C57 C58 -0.5(2) . . . . ?
C56 C57 C58 C59 0.4(2) . . . . ?
C57 C58 C59 C54 -0.2(2) . . . . ?
C59 C54 C55 C56 -0.12(18) . . . . ?
C60 C53 C54 C55 -124.78(12) . . . . ?
C60 C53 C54 C59 53.21(16) . . . . ?
C60 C61 C62 O5 5.7(2) . . . . ?
C60 C61 C62 O6 -173.50(11) . . . . ?
C62 O6 C63 C64 65.55(16) . . . . ?
C62 O6 C63 C65 -58.99(15) . . . . ?
C62 O6 C63 C66 -177.06(11) . . . . ?
C63 O6 C62 O5 0.2(2) . . . . ?
C63 O6 C62 C61 179.49(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
