# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2025863'
loop_
_audit_author_name
_audit_author_address
'Hao Yu cb'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H23 F3 N4 O2'
_chemical_formula_sum            'C31 H23 F3 N4 O2'
_chemical_formula_weight         540.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5810(3)
_cell_length_b                   12.0311(3)
_cell_length_c                   20.7727(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2644.39(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9416
_cell_measurement_theta_min      4.25
_cell_measurement_theta_max      72.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   0.6593
_exptl_transmission_factor_max   0.7536
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31504
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.246
_diffrn_reflns_theta_max         72.395
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5208
_reflns_number_gt                4724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.1842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         5208
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.05347(14) 0.30403(17) 0.75824(9) 0.0938(5) Uani 1 1 d . . . . .
H1 H 0.399(2) 0.165(2) 0.7236(13) 0.066(7) Uiso 1 1 d . . . . .
C1 C 0.62100(19) 0.22306(17) 0.60593(10) 0.0511(5) Uani 1 1 d . . . . .
O1 O 0.37570(17) 0.57530(15) 0.63802(10) 0.0763(5) Uani 1 1 d . . . . .
N1 N 0.52477(17) 0.25473(17) 0.56322(8) 0.0560(4) Uani 1 1 d . . . . .
F2 F 0.12427(16) 0.13801(13) 0.74739(9) 0.0858(5) Uani 1 1 d . . . . .
C2 C 0.7351(2) 0.1737(2) 0.59114(13) 0.0656(6) Uani 1 1 d . . . . .
H2 H 0.757827 0.158248 0.548825 0.079 Uiso 1 1 calc R U . . .
O2 O 0.32579(16) 0.32872(17) 0.57048(8) 0.0717(5) Uani 1 1 d . . . . .
N2 N 0.36240(17) 0.22087(15) 0.70213(9) 0.0534(4) Uani 1 1 d . . . . .
F3 F 0.10501(13) 0.24364(15) 0.66507(7) 0.0785(4) Uani 1 1 d . . . . .
C3 C 0.8143(2) 0.1482(2) 0.64216(14) 0.0713(7) Uani 1 1 d . . . . .
H3 H 0.892648 0.116333 0.633764 0.086 Uiso 1 1 calc R U . . .
N3 N 0.58171(19) 0.52194(16) 0.64089(10) 0.0598(5) Uani 1 1 d . . . . .
N4 N 0.8280(2) 0.50176(17) 0.63006(10) 0.0638(5) Uani 1 1 d . . . . .
C4 C 0.7801(2) 0.1687(2) 0.70476(12) 0.0625(6) Uani 1 1 d . . . . .
H4 H 0.835357 0.150519 0.737936 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5299(3) 0.2362(3) 0.49393(12) 0.0763(7) Uani 1 1 d . . . . .
H9A H 0.454950 0.265681 0.474251 0.115 Uiso 1 1 calc R U . . .
H9B H 0.535187 0.157868 0.485470 0.115 Uiso 1 1 calc R U . . .
H9C H 0.602829 0.272744 0.476441 0.115 Uiso 1 1 calc R U . . .
C8 C 0.4223(2) 0.29591(18) 0.59529(10) 0.0527(5) Uani 1 1 d . . . . .
C7 C 0.45236(18) 0.29258(17) 0.66867(10) 0.0474(4) Uani 1 1 d . . . . .
C6 C 0.58483(18) 0.24562(17) 0.66903(10) 0.0483(4) Uani 1 1 d . . . . .
H6 H 0.634(3) 0.469(2) 0.6579(12) 0.065(7) Uiso 1 1 d . . . . .
C5 C 0.6636(2) 0.21630(17) 0.71920(11) 0.0545(5) Uani 1 1 d . . . . .
H5 H 0.639457 0.228116 0.761694 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4278(2) 0.41148(17) 0.69955(10) 0.0500(4) Uani 1 1 d . . . . .
C11 C 0.2865(2) 0.40398(19) 0.71481(12) 0.0581(5) Uani 1 1 d . . . . .
H11A H 0.262903 0.456931 0.747913 0.070 Uiso 1 1 calc R U . . .
H11B H 0.235933 0.417599 0.676668 0.070 Uiso 1 1 calc R U . . .
C12 C 0.2702(2) 0.28541(18) 0.73837(10) 0.0536(5) Uani 1 1 d . . . . .
H12 H 0.289993 0.281484 0.784403 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1392(2) 0.2421(2) 0.72690(12) 0.0636(6) Uani 1 1 d . . . . .
C14 C 0.4573(2) 0.51129(18) 0.65530(11) 0.0551(5) Uani 1 1 d . . . . .
C15 C 0.6448(2) 0.61210(18) 0.61256(10) 0.0558(5) Uani 1 1 d . . . . .
C16 C 0.5888(2) 0.7087(2) 0.59180(12) 0.0657(6) Uani 1 1 d . . . . .
H16 H 0.501725 0.717808 0.594733 0.079 Uiso 1 1 calc R U . . .
C17 C 0.6651(3) 0.7938(2) 0.56602(15) 0.0810(8) Uani 1 1 d . . . . .
H17 H 0.627041 0.859292 0.552295 0.097 Uiso 1 1 calc R U . . .
C18 C 0.7925(3) 0.7829(2) 0.56058(15) 0.0808(8) Uani 1 1 d . . . . .
H18 H 0.840101 0.840110 0.542646 0.097 Uiso 1 1 calc R U . . .
C19 C 0.8526(3) 0.6854(2) 0.58204(12) 0.0678(6) Uani 1 1 d . . . . .
C20 C 0.7781(2) 0.59914(18) 0.60819(10) 0.0560(5) Uani 1 1 d . . . . .
C21 C 0.9513(3) 0.4902(3) 0.62621(14) 0.0768(7) Uani 1 1 d . . . . .
H21 H 0.986299 0.424187 0.641162 0.092 Uiso 1 1 calc R U . . .
C22 C 1.0333(3) 0.5703(3) 0.60121(16) 0.0863(8) Uani 1 1 d . . . . .
H22 H 1.119873 0.557440 0.599671 0.104 Uiso 1 1 calc R U . . .
C23 C 0.9841(3) 0.6668(3) 0.57929(15) 0.0833(8) Uani 1 1 d . . . . .
H23 H 1.037096 0.721070 0.562342 0.100 Uiso 1 1 calc R U . . .
C24 C 0.5045(2) 0.42478(18) 0.75820(10) 0.0535(5) Uani 1 1 d . . . . .
C25 C 0.5736(2) 0.43793(18) 0.80269(11) 0.0550(5) Uani 1 1 d . . . . .
C26 C 0.6671(2) 0.45197(18) 0.85252(10) 0.0559(5) Uani 1 1 d . . . . .
C27 C 0.7918(3) 0.4232(2) 0.84014(13) 0.0712(6) Uani 1 1 d . . . . .
H27 H 0.813706 0.392829 0.800511 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8825(3) 0.4394(3) 0.88599(17) 0.0880(8) Uani 1 1 d . . . . .
H28 H 0.965789 0.419966 0.877192 0.106 Uiso 1 1 calc R U . . .
C29 C 0.8528(4) 0.4834(3) 0.94424(16) 0.0933(10) Uani 1 1 d . . . . .
H29 H 0.915320 0.493401 0.975150 0.112 Uiso 1 1 calc R U . . .
C30 C 0.7295(4) 0.5133(3) 0.95753(13) 0.0885(9) Uani 1 1 d . . . . .
H30 H 0.709288 0.544310 0.997229 0.106 Uiso 1 1 calc R U . . .
C31 C 0.6356(3) 0.4972(2) 0.91167(11) 0.0691(6) Uani 1 1 d . . . . .
H31 H 0.552338 0.516551 0.920652 0.083 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 C13 1.342(3) . ?
C1 C2 1.380(3) . ?
C1 C6 1.392(3) . ?
C1 N1 1.403(3) . ?
O1 C14 1.212(3) . ?
N1 C8 1.365(3) . ?
N1 C9 1.457(3) . ?
F2 C13 1.332(3) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9300 . ?
O2 C8 1.210(3) . ?
N2 C12 1.456(3) . ?
N2 C7 1.461(3) . ?
N2 H1 0.89(3) . ?
F3 C13 1.334(3) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9300 . ?
N3 C14 1.356(3) . ?
N3 C15 1.403(3) . ?
N3 H6 0.92(3) . ?
N4 C21 1.314(3) . ?
N4 C20 1.363(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 C7 1.558(3) . ?
C7 C6 1.511(3) . ?
C7 C10 1.589(3) . ?
C6 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C10 C24 1.473(3) . ?
C10 C11 1.531(3) . ?
C10 C14 1.544(3) . ?
C11 C12 1.518(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.500(3) . ?
C12 H12 0.9800 . ?
C15 C16 1.374(3) . ?
C15 C20 1.422(3) . ?
C16 C17 1.409(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.360(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(4) . ?
C18 H18 0.9300 . ?
C19 C23 1.410(4) . ?
C19 C20 1.412(3) . ?
C21 C22 1.397(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.189(3) . ?
C25 C26 1.442(3) . ?
C26 C31 1.384(3) . ?
C26 C27 1.388(4) . ?
C27 C28 1.366(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.358(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(4) . ?
C30 H30 0.9300 . ?
C31 H31 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
C2 C1 C6 122.3(2) . . ?
C2 C1 N1 127.7(2) . . ?
C6 C1 N1 110.05(18) . . ?
C8 N1 C1 111.47(17) . . ?
C8 N1 C9 124.54(19) . . ?
C1 N1 C9 123.8(2) . . ?
C1 C2 C3 117.0(2) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C12 N2 C7 111.56(17) . . ?
C12 N2 H1 115.3(17) . . ?
C7 N2 H1 113.7(17) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C14 N3 C15 128.9(2) . . ?
C14 N3 H6 116.1(17) . . ?
C15 N3 H6 114.1(17) . . ?
C21 N4 C20 117.1(2) . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C8 N1 125.5(2) . . ?
O2 C8 C7 126.67(19) . . ?
N1 C8 C7 107.84(17) . . ?
N2 C7 C6 112.41(17) . . ?
N2 C7 C8 110.36(17) . . ?
C6 C7 C8 101.75(16) . . ?
N2 C7 C10 103.47(16) . . ?
C6 C7 C10 119.11(17) . . ?
C8 C7 C10 109.78(16) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 131.3(2) . . ?
C1 C6 C7 108.86(17) . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C24 C10 C11 111.92(19) . . ?
C24 C10 C14 107.23(17) . . ?
C11 C10 C14 111.53(18) . . ?
C24 C10 C7 109.96(17) . . ?
C11 C10 C7 100.98(17) . . ?
C14 C10 C7 115.25(17) . . ?
C12 C11 C10 103.47(18) . . ?
C12 C11 H11A 111.1 . . ?
C10 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.0 . . ?
N2 C12 C13 110.59(18) . . ?
N2 C12 C11 104.98(17) . . ?
C13 C12 C11 112.34(19) . . ?
N2 C12 H12 109.6 . . ?
C13 C12 H12 109.6 . . ?
C11 C12 H12 109.6 . . ?
F2 C13 F3 106.8(2) . . ?
F2 C13 F1 106.7(2) . . ?
F3 C13 F1 106.0(2) . . ?
F2 C13 C12 112.6(2) . . ?
F3 C13 C12 113.5(2) . . ?
F1 C13 C12 110.8(2) . . ?
O1 C14 N3 124.5(2) . . ?
O1 C14 C10 121.7(2) . . ?
N3 C14 C10 113.68(18) . . ?
C16 C15 N3 125.5(2) . . ?
C16 C15 C20 120.0(2) . . ?
N3 C15 C20 114.5(2) . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C23 124.4(3) . . ?
C18 C19 C20 118.9(2) . . ?
C23 C19 C20 116.7(3) . . ?
N4 C20 C19 123.0(2) . . ?
N4 C20 C15 117.2(2) . . ?
C19 C20 C15 119.8(2) . . ?
N4 C21 C22 124.5(3) . . ?
N4 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C19 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C19 C23 H23 119.9 . . ?
C25 C24 C10 175.1(3) . . ?
C24 C25 C26 174.6(3) . . ?
C31 C26 C27 119.4(2) . . ?
C31 C26 C25 121.2(2) . . ?
C27 C26 C25 119.3(2) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.4(3) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?

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
C2 C1 N1 C8 176.8(2) . . . . ?
C6 C1 N1 C8 -1.5(3) . . . . ?
C2 C1 N1 C9 2.0(4) . . . . ?
C6 C1 N1 C9 -176.2(2) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
N1 C1 C2 C3 -178.8(2) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C1 N1 C8 O2 -179.6(2) . . . . ?
C9 N1 C8 O2 -4.8(4) . . . . ?
C1 N1 C8 C7 0.3(3) . . . . ?
C9 N1 C8 C7 175.0(2) . . . . ?
C12 N2 C7 C6 142.04(18) . . . . ?
C12 N2 C7 C8 -105.14(19) . . . . ?
C12 N2 C7 C10 12.3(2) . . . . ?
O2 C8 C7 N2 61.2(3) . . . . ?
N1 C8 C7 N2 -118.70(19) . . . . ?
O2 C8 C7 C6 -179.3(2) . . . . ?
N1 C8 C7 C6 0.8(2) . . . . ?
O2 C8 C7 C10 -52.2(3) . . . . ?
N1 C8 C7 C10 127.88(19) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
N1 C1 C6 C5 177.15(19) . . . . ?
C2 C1 C6 C7 -176.4(2) . . . . ?
N1 C1 C6 C7 2.0(2) . . . . ?
N2 C7 C6 C5 -58.0(3) . . . . ?
C8 C7 C6 C5 -176.1(2) . . . . ?
C10 C7 C6 C5 63.2(3) . . . . ?
N2 C7 C6 C1 116.39(19) . . . . ?
C8 C7 C6 C1 -1.7(2) . . . . ?
C10 C7 C6 C1 -122.41(19) . . . . ?
C1 C6 C5 C4 2.5(3) . . . . ?
C7 C6 C5 C4 176.5(2) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
N2 C7 C10 C24 86.9(2) . . . . ?
C6 C7 C10 C24 -38.7(3) . . . . ?
C8 C7 C10 C24 -155.32(18) . . . . ?
N2 C7 C10 C11 -31.48(19) . . . . ?
C6 C7 C10 C11 -157.08(19) . . . . ?
C8 C7 C10 C11 86.31(19) . . . . ?
N2 C7 C10 C14 -151.81(17) . . . . ?
C6 C7 C10 C14 82.6(2) . . . . ?
C8 C7 C10 C14 -34.0(2) . . . . ?
C24 C10 C11 C12 -77.9(2) . . . . ?
C14 C10 C11 C12 161.96(17) . . . . ?
C7 C10 C11 C12 39.0(2) . . . . ?
C7 N2 C12 C13 133.80(19) . . . . ?
C7 N2 C12 C11 12.4(2) . . . . ?
C10 C11 C12 N2 -32.8(2) . . . . ?
C10 C11 C12 C13 -153.01(18) . . . . ?
N2 C12 C13 F2 63.0(3) . . . . ?
C11 C12 C13 F2 179.92(19) . . . . ?
N2 C12 C13 F3 -58.5(3) . . . . ?
C11 C12 C13 F3 58.4(3) . . . . ?
N2 C12 C13 F1 -177.6(2) . . . . ?
C11 C12 C13 F1 -60.7(3) . . . . ?
C15 N3 C14 O1 9.9(4) . . . . ?
C15 N3 C14 C10 -167.2(2) . . . . ?
C24 C10 C14 O1 -120.6(2) . . . . ?
C11 C10 C14 O1 2.3(3) . . . . ?
C7 C10 C14 O1 116.6(2) . . . . ?
C24 C10 C14 N3 56.6(2) . . . . ?
C11 C10 C14 N3 179.45(19) . . . . ?
C7 C10 C14 N3 -66.2(2) . . . . ?
C14 N3 C15 C16 -2.0(4) . . . . ?
C14 N3 C15 C20 175.8(2) . . . . ?
N3 C15 C16 C17 178.0(2) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C17 C18 C19 C23 -179.2(3) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C21 N4 C20 C19 0.2(4) . . . . ?
C21 N4 C20 C15 -179.7(2) . . . . ?
C18 C19 C20 N4 179.9(2) . . . . ?
C23 C19 C20 N4 0.0(4) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C23 C19 C20 C15 179.9(2) . . . . ?
C16 C15 C20 N4 179.5(2) . . . . ?
N3 C15 C20 N4 1.5(3) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
N3 C15 C20 C19 -178.4(2) . . . . ?
C20 N4 C21 C22 -0.2(4) . . . . ?
N4 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C19 0.2(5) . . . . ?
C18 C19 C23 C22 179.9(3) . . . . ?
C20 C19 C23 C22 -0.2(4) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?
C25 C26 C27 C28 177.8(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 C31 0.8(5) . . . . ?
C27 C26 C31 C30 0.2(4) . . . . ?
C25 C26 C31 C30 -177.5(2) . . . . ?
C29 C30 C31 C26 -0.6(4) . . . . ?

_refine_diff_density_max         0.105
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_t_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2251573'
loop_
_audit_author_name
_audit_author_address
HYFonefournine
;School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2023-03-25 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H27 F3 N4 O2'
_chemical_formula_sum            'C31 H27 F3 N4 O2'
_chemical_formula_weight         544.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5678(2)
_cell_length_b                   11.8802(3)
_cell_length_c                   21.0636(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2644.48(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      68.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.847
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31549
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.272
_diffrn_reflns_theta_max         68.443
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4856
_reflns_number_gt                4569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.3771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1909 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         4856
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

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
O1 O 0.30360(14) 0.66201(14) 0.42789(7) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.50470(17) 0.73300(16) 0.43747(8) 0.0280(4) Uani 1 1 d . . . . .
C1 C 0.40241(19) 0.69412(17) 0.40458(9) 0.0267(4) Uani 1 1 d . . . . .
F2 F 0.08536(12) 0.75183(12) 0.33070(6) 0.0392(3) Uani 1 1 d . . . . .
O2 O 0.36114(14) 0.41202(13) 0.35861(8) 0.0369(4) Uani 1 1 d . . . . .
N2 N 0.34473(16) 0.77495(15) 0.29961(8) 0.0274(4) Uani 1 1 d . . . . .
H1 H 0.385(3) 0.832(2) 0.2786(13) 0.041 Uiso 1 1 d . U . . .
C2 C 0.43471(18) 0.70081(17) 0.33220(9) 0.0239(4) Uani 1 1 d . . . . .
F3 F 0.11108(13) 0.86066(12) 0.25044(7) 0.0443(3) Uani 1 1 d . . . . .
N3 N 0.56698(17) 0.46948(15) 0.35660(9) 0.0301(4) Uani 1 1 d . . . . .
H2 H 0.616(3) 0.518(3) 0.3424(13) 0.045 Uiso 1 1 d . U . . .
C3 C 0.56765(19) 0.74733(17) 0.33356(9) 0.0246(4) Uani 1 1 d . . . . .
N4 N 0.81304(17) 0.49505(16) 0.36906(9) 0.0328(4) Uani 1 1 d . . . . .
C4 C 0.64851(19) 0.77825(18) 0.28473(10) 0.0278(4) Uani 1 1 d . . . . .
H4 H 0.624668 0.767787 0.241646 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7656(2) 0.82504(19) 0.30020(11) 0.0321(5) Uani 1 1 d . . . . .
H5 H 0.823644 0.843704 0.267420 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7977(2) 0.8444(2) 0.36274(12) 0.0369(5) Uani 1 1 d . . . . .
H6 H 0.877180 0.877782 0.372147 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7167(2) 0.8164(2) 0.41248(11) 0.0340(5) Uani 1 1 d . . . . .
H7 H 0.738593 0.830674 0.455472 0.041 Uiso 1 1 calc R U . . .
C8 C 0.60270(18) 0.76660(17) 0.39617(9) 0.0264(4) Uani 1 1 d . . . . .
C9 C 0.5085(2) 0.7456(2) 0.50599(11) 0.0398(5) Uani 1 1 d . . . . .
H9A H 0.596541 0.753138 0.519926 0.060 Uiso 1 1 calc R U . . .
H9B H 0.470553 0.679174 0.525988 0.060 Uiso 1 1 calc R U . . .
H9C H 0.460871 0.812914 0.518315 0.060 Uiso 1 1 calc R U . . .
C10 C 0.41184(19) 0.58142(17) 0.29993(9) 0.0252(4) Uani 1 1 d . . . . .
C11 C 0.27008(19) 0.58892(18) 0.28401(10) 0.0277(4) Uani 1 1 d . . . . .
H11A H 0.246654 0.534741 0.250293 0.033 Uiso 1 1 calc R U . . .
H11B H 0.217334 0.574678 0.322015 0.033 Uiso 1 1 calc R U . . .
C12 C 0.25601(18) 0.71031(18) 0.26106(10) 0.0273(4) Uani 1 1 d . . . . .
H12 H 0.280305 0.715567 0.215275 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1235(2) 0.7540(2) 0.27009(11) 0.0331(5) Uani 1 1 d . . . . .
C14 C 0.44153(19) 0.47865(18) 0.34234(9) 0.0270(4) Uani 1 1 d . . . . .
C15 C 0.6313(2) 0.37902(17) 0.38467(10) 0.0274(4) Uani 1 1 d . . . . .
C16 C 0.5779(2) 0.27946(18) 0.40443(10) 0.0318(5) Uani 1 1 d . . . . .
H16 H 0.489216 0.268099 0.400952 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6558(2) 0.1945(2) 0.42988(12) 0.0391(5) Uani 1 1 d . . . . .
H17 H 0.618286 0.125491 0.442778 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7835(2) 0.2081(2) 0.43660(12) 0.0405(6) Uani 1 1 d . . . . .
H18 H 0.833287 0.149615 0.454527 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8410(2) 0.3092(2) 0.41685(11) 0.0347(5) Uani 1 1 d . . . . .
C20 C 0.7652(2) 0.39531(18) 0.39008(10) 0.0286(4) Uani 1 1 d . . . . .
C21 C 0.9360(2) 0.5107(2) 0.37420(12) 0.0399(5) Uani 1 1 d . . . . .
H21 H 0.970254 0.579688 0.359246 0.048 Uiso 1 1 calc R U . . .
C22 C 1.0201(2) 0.4309(2) 0.40061(13) 0.0450(6) Uani 1 1 d . . . . .
H22 H 1.108033 0.446536 0.403742 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9724(2) 0.3312(2) 0.42145(12) 0.0432(6) Uani 1 1 d . . . . .
H23 H 1.027348 0.276248 0.439136 0.052 Uiso 1 1 calc R U . . .
C24 C 0.48908(19) 0.57139(17) 0.24162(10) 0.0260(4) Uani 1 1 d . . . . .
C25 C 0.5578(2) 0.56097(18) 0.19701(10) 0.0275(4) Uani 1 1 d . . . . .
C26 C 0.6504(2) 0.54971(18) 0.14756(10) 0.0278(4) Uani 1 1 d . . . . .
C27 C 0.7800(2) 0.5932(2) 0.16144(11) 0.0400(6) Uani 1 1 d . . . . .
H27A H 0.802265 0.574281 0.205828 0.048 Uiso 1 1 calc R U . . .
H27B H 0.779575 0.676230 0.157555 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8797(2) 0.5457(2) 0.11774(11) 0.0410(6) Uani 1 1 d . . . . .
H28A H 0.899744 0.467579 0.130641 0.049 Uiso 1 1 calc R U . . .
H28B H 0.957986 0.591011 0.121441 0.049 Uiso 1 1 calc R U . . .
C29 C 0.8348(2) 0.5464(2) 0.04908(11) 0.0392(6) Uani 1 1 d . . . . .
H29A H 0.902688 0.517082 0.021223 0.047 Uiso 1 1 calc R U . . .
H29B H 0.815715 0.624541 0.035880 0.047 Uiso 1 1 calc R U . . .
C30 C 0.7167(2) 0.4739(2) 0.04182(11) 0.0407(6) Uani 1 1 d . . . . .
H30A H 0.678093 0.488349 -0.000216 0.049 Uiso 1 1 calc R U . . .
H30B H 0.741064 0.393454 0.043523 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6212(2) 0.49726(19) 0.09256(10) 0.0319(5) Uani 1 1 d . . . . .
H31 H 0.536227 0.474194 0.085811 0.038 Uiso 1 1 calc R U . . .
F1 F 0.03991(12) 0.69213(15) 0.23695(8) 0.0520(4) Uani 1 1 d . . . . .


_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
O1 C1 1.215(3) . ?
N1 C1 1.364(3) . ?
N1 C8 1.410(3) . ?
N1 C9 1.452(3) . ?
C1 C2 1.564(3) . ?
F2 C13 1.339(3) . ?
O2 C14 1.211(3) . ?
N2 C12 1.459(3) . ?
N2 C2 1.467(3) . ?
C2 C3 1.510(3) . ?
C2 C10 1.591(3) . ?
F3 C13 1.339(3) . ?
N3 C14 1.364(3) . ?
N3 C15 1.403(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.389(3) . ?
N4 C21 1.317(3) . ?
N4 C20 1.362(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.380(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.385(3) . ?
C10 C24 1.480(3) . ?
C10 C11 1.538(3) . ?
C10 C14 1.545(3) . ?
C11 C12 1.528(3) . ?
C12 C13 1.506(3) . ?
C13 F1 1.345(3) . ?
C15 C16 1.375(3) . ?
C15 C20 1.432(3) . ?
C16 C17 1.408(3) . ?
C17 C18 1.367(4) . ?
C18 C19 1.409(4) . ?
C19 C23 1.416(3) . ?
C19 C20 1.417(3) . ?
C21 C22 1.413(4) . ?
C22 C23 1.359(4) . ?
C24 C25 1.194(3) . ?
C25 C26 1.435(3) . ?
C26 C31 1.351(3) . ?
C26 C27 1.492(3) . ?
C27 C28 1.509(3) . ?
C28 C29 1.522(3) . ?
C29 C30 1.524(3) . ?
C30 C31 1.496(3) . ?

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
C1 N1 C8 111.38(16) . . ?
C1 N1 C9 124.15(18) . . ?
C8 N1 C9 124.34(18) . . ?
O1 C1 N1 125.58(19) . . ?
O1 C1 C2 126.67(18) . . ?
N1 C1 C2 107.74(16) . . ?
C12 N2 C2 111.16(16) . . ?
N2 C2 C3 113.10(17) . . ?
N2 C2 C1 110.19(16) . . ?
C3 C2 C1 101.72(15) . . ?
N2 C2 C10 103.70(15) . . ?
C3 C2 C10 118.40(16) . . ?
C1 C2 C10 109.75(16) . . ?
C14 N3 C15 128.72(19) . . ?
C4 C3 C8 119.76(19) . . ?
C4 C3 C2 131.01(19) . . ?
C8 C3 C2 109.05(16) . . ?
C21 N4 C20 117.5(2) . . ?
C3 C4 C5 118.6(2) . . ?
C6 C5 C4 120.5(2) . . ?
C5 C6 C7 121.8(2) . . ?
C8 C7 C6 116.7(2) . . ?
C7 C8 C3 122.53(19) . . ?
C7 C8 N1 127.34(19) . . ?
C3 C8 N1 110.08(17) . . ?
C24 C10 C11 111.17(16) . . ?
C24 C10 C14 107.72(16) . . ?
C11 C10 C14 111.70(17) . . ?
C24 C10 C2 110.03(16) . . ?
C11 C10 C2 100.92(16) . . ?
C14 C10 C2 115.25(15) . . ?
C12 C11 C10 102.62(17) . . ?
N2 C12 C13 110.23(17) . . ?
N2 C12 C11 104.96(16) . . ?
C13 C12 C11 112.09(17) . . ?
F2 C13 F3 106.50(18) . . ?
F2 C13 F1 106.66(18) . . ?
F3 C13 F1 107.02(18) . . ?
F2 C13 C12 113.17(18) . . ?
F3 C13 C12 112.22(18) . . ?
F1 C13 C12 110.89(18) . . ?
O2 C14 N3 124.6(2) . . ?
O2 C14 C10 122.53(19) . . ?
N3 C14 C10 112.82(17) . . ?
C16 C15 N3 126.0(2) . . ?
C16 C15 C20 119.8(2) . . ?
N3 C15 C20 114.14(19) . . ?
C15 C16 C17 119.5(2) . . ?
C18 C17 C16 122.1(2) . . ?
C17 C18 C19 119.8(2) . . ?
C18 C19 C23 124.1(2) . . ?
C18 C19 C20 119.3(2) . . ?
C23 C19 C20 116.6(2) . . ?
N4 C20 C19 123.2(2) . . ?
N4 C20 C15 117.28(19) . . ?
C19 C20 C15 119.5(2) . . ?
N4 C21 C22 123.9(2) . . ?
C23 C22 C21 118.6(2) . . ?
C22 C23 C19 120.2(2) . . ?
C25 C24 C10 175.7(2) . . ?
C24 C25 C26 174.5(2) . . ?
C31 C26 C25 120.6(2) . . ?
C31 C26 C27 122.48(19) . . ?
C25 C26 C27 116.81(19) . . ?
C26 C27 C28 113.1(2) . . ?
C27 C28 C29 111.1(2) . . ?
C28 C29 C30 110.34(19) . . ?
C31 C30 C29 112.06(19) . . ?
C26 C31 C30 123.0(2) . . ?

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
C8 N1 C1 O1 -178.3(2) . . . . ?
C9 N1 C1 O1 -2.4(4) . . . . ?
C8 N1 C1 C2 0.6(2) . . . . ?
C9 N1 C1 C2 176.5(2) . . . . ?
C12 N2 C2 C3 140.25(17) . . . . ?
C12 N2 C2 C1 -106.66(19) . . . . ?
C12 N2 C2 C10 10.7(2) . . . . ?
O1 C1 C2 N2 59.2(3) . . . . ?
N1 C1 C2 N2 -119.69(18) . . . . ?
O1 C1 C2 C3 179.4(2) . . . . ?
N1 C1 C2 C3 0.5(2) . . . . ?
O1 C1 C2 C10 -54.4(3) . . . . ?
N1 C1 C2 C10 126.72(17) . . . . ?
N2 C2 C3 C4 -58.4(3) . . . . ?
C1 C2 C3 C4 -176.5(2) . . . . ?
C10 C2 C3 C4 63.2(3) . . . . ?
N2 C2 C3 C8 116.66(19) . . . . ?
C1 C2 C3 C8 -1.5(2) . . . . ?
C10 C2 C3 C8 -121.77(19) . . . . ?
C8 C3 C4 C5 2.0(3) . . . . ?
C2 C3 C4 C5 176.6(2) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C3 -1.5(3) . . . . ?
C6 C7 C8 N1 -178.6(2) . . . . ?
C4 C3 C8 C7 0.1(3) . . . . ?
C2 C3 C8 C7 -175.57(19) . . . . ?
C4 C3 C8 N1 177.62(18) . . . . ?
C2 C3 C8 N1 1.9(2) . . . . ?
C1 N1 C8 C7 175.7(2) . . . . ?
C9 N1 C8 C7 -0.2(4) . . . . ?
C1 N1 C8 C3 -1.6(2) . . . . ?
C9 N1 C8 C3 -177.5(2) . . . . ?
N2 C2 C10 C24 86.01(19) . . . . ?
C3 C2 C10 C24 -40.2(2) . . . . ?
C1 C2 C10 C24 -156.29(16) . . . . ?
N2 C2 C10 C11 -31.50(18) . . . . ?
C3 C2 C10 C11 -157.72(17) . . . . ?
C1 C2 C10 C11 86.21(18) . . . . ?
N2 C2 C10 C14 -151.98(16) . . . . ?
C3 C2 C10 C14 81.8(2) . . . . ?
C1 C2 C10 C14 -34.3(2) . . . . ?
C24 C10 C11 C12 -76.5(2) . . . . ?
C14 C10 C11 C12 163.11(16) . . . . ?
C2 C10 C11 C12 40.13(18) . . . . ?
C2 N2 C12 C13 135.70(18) . . . . ?
C2 N2 C12 C11 14.8(2) . . . . ?
C10 C11 C12 N2 -34.9(2) . . . . ?
C10 C11 C12 C13 -154.54(17) . . . . ?
N2 C12 C13 F2 -57.5(2) . . . . ?
C11 C12 C13 F2 59.0(2) . . . . ?
N2 C12 C13 F3 63.0(2) . . . . ?
C11 C12 C13 F3 179.56(17) . . . . ?
N2 C12 C13 F1 -177.33(18) . . . . ?
C11 C12 C13 F1 -60.8(2) . . . . ?
C15 N3 C14 O2 8.7(4) . . . . ?
C15 N3 C14 C10 -168.65(19) . . . . ?
C24 C10 C14 O2 -120.4(2) . . . . ?
C11 C10 C14 O2 2.0(3) . . . . ?
C2 C10 C14 O2 116.4(2) . . . . ?
C24 C10 C14 N3 57.0(2) . . . . ?
C11 C10 C14 N3 179.38(17) . . . . ?
C2 C10 C14 N3 -66.2(2) . . . . ?
C14 N3 C15 C16 -0.8(4) . . . . ?
C14 N3 C15 C20 177.1(2) . . . . ?
N3 C15 C16 C17 177.8(2) . . . . ?
C20 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C17 C18 C19 C23 -179.6(2) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C21 N4 C20 C19 0.1(3) . . . . ?
C21 N4 C20 C15 179.7(2) . . . . ?
C18 C19 C20 N4 -179.2(2) . . . . ?
C23 C19 C20 N4 0.3(3) . . . . ?
C18 C19 C20 C15 1.2(3) . . . . ?
C23 C19 C20 C15 -179.3(2) . . . . ?
C16 C15 C20 N4 179.24(19) . . . . ?
N3 C15 C20 N4 1.2(3) . . . . ?
C16 C15 C20 C19 -1.1(3) . . . . ?
N3 C15 C20 C19 -179.12(19) . . . . ?
C20 N4 C21 C22 -0.6(4) . . . . ?
N4 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C19 -0.4(4) . . . . ?
C18 C19 C23 C22 179.4(2) . . . . ?
C20 C19 C23 C22 -0.1(4) . . . . ?
C31 C26 C27 C28 -15.8(3) . . . . ?
C25 C26 C27 C28 161.1(2) . . . . ?
C26 C27 C28 C29 44.6(3) . . . . ?
C27 C28 C29 C30 -61.0(3) . . . . ?
C28 C29 C30 C31 46.5(3) . . . . ?
C25 C26 C31 C30 -174.3(2) . . . . ?
C27 C26 C31 C30 2.5(4) . . . . ?
C29 C30 C31 C26 -18.3(3) . . . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2251865'
loop_
_audit_author_name
_audit_author_address
HYJonesevenseven
;School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2023-03-25 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H30 N4 O2, C H4 O'
_chemical_formula_sum            'C36 H34 N4 O3'
_chemical_formula_weight         570.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   11.977(5)
_cell_length_b                   11.977
_cell_length_c                   42.045(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6031(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      64.96

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61410
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         3.690
_diffrn_reflns_theta_max         67.142
_diffrn_reflns_theta_full        67.142
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10685
_reflns_number_gt                8621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.985

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0863P)²+0.1508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3382 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(13)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         10685
_refine_ls_number_parameters     794
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

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
N1 N 1.1011(3) 0.3391(3) 0.51404(11) 0.0567(10) Uani 1 1 d . . . . .
H1 H 1.135658 0.400869 0.519670 0.068 Uiso 1 1 calc R U . . .
C1 C 0.9861(4) 0.2880(4) 0.40891(11) 0.0480(10) Uani 1 1 d . . . . .
N2 N 0.7346(3) 0.2916(3) 0.46001(9) 0.0417(8) Uani 1 1 d . . . . .
H2 H 0.741055 0.224048 0.468044 0.050 Uiso 1 1 calc R U . . .
C2 C 1.0860(4) 0.2224(5) 0.40406(14) 0.0657(13) Uani 1 1 d . . . . .
H2A H 1.101313 0.159133 0.416962 0.079 Uiso 1 1 calc R U . . .
N3 N 0.5065(3) 0.2257(3) 0.49224(10) 0.0501(9) Uani 1 1 d . . . . .
H3 H 0.550444 0.167365 0.489993 0.060 Uiso 1 1 calc R U . . .
C3 C 1.1599(6) 0.2549(6) 0.3797(2) 0.093(2) Uani 1 1 d . . . . .
H3A H 1.227594 0.214672 0.376935 0.111 Uiso 1 1 calc R U . . .
O4 O 0.5141(3) 1.0091(3) 0.42973(8) 0.0535(8) Uani 1 1 d . . . . .
N4 N 0.3931(3) 0.0109(3) 0.50230(9) 0.0476(8) Uani 1 1 d . . . . .
C4 C 1.1368(6) 0.3433(9) 0.35972(18) 0.102(3) Uani 1 1 d . . . . .
H4 H 1.187056 0.360154 0.342909 0.123 Uiso 1 1 calc R U . . .
O5 O 0.3220(5) 0.4564(8) 0.60032(16) 0.138(3) Uani 1 1 d D . . . .
H5 H 0.294356 0.481846 0.583455 0.207 Uiso 1 1 calc DR U . . .
N5 N 0.6959(3) 0.7904(3) 0.50398(8) 0.0394(8) Uani 1 1 d . . . . .
H11 H 0.698(5) 0.729(5) 0.4977(14) 0.059 Uiso 1 1 d . U . . .
C5 C 1.0424(5) 0.4079(6) 0.36358(14) 0.0702(15) Uani 1 1 d . . . . .
O6 O 0.2599(4) 0.4993(4) 0.53892(12) 0.0834(13) Uani 1 1 d . . . . .
H6 H 0.319342 0.484155 0.529247 0.125 Uiso 1 1 calc R U . . .
N6 N 0.5426(3) 0.7410(3) 0.44550(9) 0.0457(8) Uani 1 1 d . . . . .
H13 H 0.569(5) 0.679(5) 0.4531(15) 0.069 Uiso 1 1 d . U . . .
C6 C 0.9643(4) 0.3792(4) 0.38891(11) 0.0531(11) Uani 1 1 d . . . . .
N7 N 0.5410(3) 0.4946(3) 0.57178(9) 0.0460(8) Uani 1 1 d . . . . .
H10 H 0.475(4) 0.495(5) 0.5826(14) 0.069 Uiso 1 1 d D U . . .
C7 C 0.8662(4) 0.4414(4) 0.39350(12) 0.0543(11) Uani 1 1 d . . . . .
H7 H 0.851999 0.504111 0.380272 0.065 Uiso 1 1 calc R U . . .
N8 N 0.3997(4) 0.5515(4) 0.42743(11) 0.0614(10) Uani 1 1 d . . . . .
C8 C 0.7908(4) 0.4136(4) 0.41660(11) 0.0466(10) Uani 1 1 d . . . . .
H8 H 0.723573 0.454937 0.418849 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8134(3) 0.3237(3) 0.43695(10) 0.0393(8) Uani 1 1 d . . . . .
H9 H 1.017(6) 0.480(6) 0.3530(19) 0.09(2) Uiso 1 1 d . . . . .
C10 C 0.9106(3) 0.2616(3) 0.43366(11) 0.0425(9) Uani 1 1 d . . . . .
C11 C 0.9401(3) 0.1740(3) 0.45755(11) 0.0429(9) Uani 1 1 d . . . . .
O1 O 0.6686(3) 0.5620(2) 0.46719(8) 0.0496(7) Uani 1 1 d . . . . .
C12 C 1.0443(4) 0.3238(4) 0.48651(12) 0.0503(10) Uani 1 1 d . . . . .
H12 H 1.036209 0.378704 0.470353 0.060 Uiso 1 1 calc R U . . .
C13 C 1.0001(3) 0.2187(3) 0.48517(11) 0.0433(9) Uani 1 1 d . . . . .
C14 C 1.0312(4) 0.1649(4) 0.51482(11) 0.0471(10) Uani 1 1 d . . . . .
C15 C 1.0961(4) 0.2431(4) 0.53172(12) 0.0523(11) Uani 1 1 d . . . . .
C16 C 1.1444(4) 0.2189(5) 0.56084(12) 0.0625(13) Uani 1 1 d . . . . .
H16 H 1.188441 0.272803 0.571686 0.075 Uiso 1 1 calc R U . . .
C17 C 1.1267(5) 0.1150(6) 0.57357(13) 0.0716(15) Uani 1 1 d . . . . .
H17 H 1.160802 0.095594 0.593211 0.086 Uiso 1 1 calc R U . . .
C18 C 1.0602(5) 0.0385(5) 0.55826(13) 0.0701(15) Uani 1 1 d . . . . .
H18 H 1.047343 -0.032003 0.567915 0.084 Uiso 1 1 calc R U . . .
C19 C 1.0118(4) 0.0615(4) 0.52929(13) 0.0585(12) Uani 1 1 d . . . . .
H19 H 0.965676 0.007529 0.519204 0.070 Uiso 1 1 calc R U . . .
C20 C 0.9198(4) 0.0641(4) 0.45425(11) 0.0472(10) Uani 1 1 d . . . . .
H20 H 0.947430 0.019785 0.471264 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8631(4) -0.0003(4) 0.42939(11) 0.0480(10) Uani 1 1 d . . . . .
C22 C 0.8620(4) -0.1168(4) 0.43336(13) 0.0530(11) Uani 1 1 d . . . . .
H22 H 0.897752 -0.148620 0.451380 0.064 Uiso 1 1 calc R U . . .
C23 C 0.8104(4) -0.1857(4) 0.41170(14) 0.0609(13) Uani 1 1 d . . . . .
H23 H 0.810458 -0.264248 0.414887 0.073 Uiso 1 1 calc R U . . .
C24 C 0.7593(5) -0.1416(5) 0.38581(14) 0.0679(15) Uani 1 1 d . . . . .
H24 H 0.725627 -0.189336 0.370519 0.081 Uiso 1 1 calc R U . . .
C25 C 0.7562(6) -0.0278(5) 0.38168(14) 0.0764(17) Uani 1 1 d . . . . .
H25 H 0.717635 0.003021 0.363998 0.092 Uiso 1 1 calc R U . . .
O2 O 0.4381(3) 0.4911(3) 0.50138(8) 0.0531(8) Uani 1 1 d . . . . .
C26 C 0.8091(5) 0.0422(4) 0.40315(14) 0.0660(14) Uani 1 1 d . . . . .
H26 H 0.807989 0.120582 0.399726 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6497(3) 0.3554(3) 0.47093(10) 0.0375(8) Uani 1 1 d . . . . .
C28 C 0.5490(3) 0.3233(3) 0.48548(10) 0.0400(9) Uani 1 1 d . . . . .
C29 C 0.5165(4) 0.4407(3) 0.48960(10) 0.0420(9) Uani 1 1 d . . . . .
C30 C 0.6228(3) 0.4730(3) 0.47415(11) 0.0419(9) Uani 1 1 d . . . . .
C31 C 0.3962(4) 0.1028(4) 0.52498(13) 0.0556(11) Uani 1 1 d . . . . .
H31A H 0.465329 0.101049 0.537873 0.067 Uiso 1 1 calc R U . . .
H31B H 0.330641 0.101166 0.539317 0.067 Uiso 1 1 calc R U . . .
C32 C 0.3934(4) 0.2047(4) 0.50313(13) 0.0526(11) Uani 1 1 d . . . . .
H32 H 0.361810 0.271266 0.514307 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3170(4) 0.1665(4) 0.47591(15) 0.0616(13) Uani 1 1 d . . . . .
H33A H 0.244134 0.205370 0.476908 0.074 Uiso 1 1 calc R U . . .
H33B H 0.351948 0.181973 0.455024 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3022(4) 0.0413(4) 0.48085(14) 0.0576(12) Uani 1 1 d . . . . .
H34A H 0.228767 0.024715 0.490561 0.069 Uiso 1 1 calc R U . . .
H34B H 0.308357 0.000644 0.460426 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3792(5) -0.0974(4) 0.51716(14) 0.0605(12) Uani 1 1 d . . . . .
H35A H 0.376280 -0.155338 0.500710 0.091 Uiso 1 1 calc R U . . .
H35B H 0.309506 -0.098262 0.529391 0.091 Uiso 1 1 calc R U . . .
H35C H 0.442235 -0.111936 0.531417 0.091 Uiso 1 1 calc R U . . .
C36 C 0.8410(3) 0.7519(3) 0.58063(10) 0.0421(9) Uani 1 1 d . . . . .
C37 C 0.8991(4) 0.6668(4) 0.59794(12) 0.0508(11) Uani 1 1 d . . . . .
H37 H 0.903077 0.592891 0.589811 0.061 Uiso 1 1 calc R U . . .
C38 C 0.9490(5) 0.6931(5) 0.62649(14) 0.0671(14) Uani 1 1 d . . . . .
H38 H 0.992302 0.638207 0.637168 0.080 Uiso 1 1 calc R U . . .
C39 C 0.9373(5) 0.7985(5) 0.63996(13) 0.0618(13) Uani 1 1 d . . . . .
H39 H 0.965510 0.812399 0.660705 0.074 Uiso 1 1 calc R U . . .
C40 C 0.8852(5) 0.8826(4) 0.62350(11) 0.0565(12) Uani 1 1 d . . . . .
H40 H 0.882744 0.955966 0.632063 0.068 Uiso 1 1 calc R U . . .
C41 C 0.8348(4) 0.8596(4) 0.59361(11) 0.0464(10) Uani 1 1 d . . . . .
C42 C 0.7811(4) 0.9436(4) 0.57585(12) 0.0517(11) Uani 1 1 d . . . . .
H42 H 0.776109 1.016783 0.584433 0.062 Uiso 1 1 calc R U . . .
C43 C 0.7361(4) 0.9227(3) 0.54674(11) 0.0470(10) Uani 1 1 d . . . . .
H43 H 0.699905 0.980815 0.535337 0.056 Uiso 1 1 calc R U . . .
C44 C 0.7432(3) 0.8150(3) 0.53355(10) 0.0390(8) Uani 1 1 d . . . . .
C45 C 0.7945(3) 0.7300(3) 0.55008(10) 0.0388(9) Uani 1 1 d . . . . .
C46 C 0.7944(3) 0.6143(3) 0.53724(10) 0.0402(9) Uani 1 1 d . . . . .
C47 C 0.8635(3) 0.5798(3) 0.51422(11) 0.0439(9) Uani 1 1 d . . . . .
H47 H 0.856156 0.503944 0.508007 0.053 Uiso 1 1 calc R U . . .
C48 C 0.9498(4) 0.6448(3) 0.49726(11) 0.0456(10) Uani 1 1 d . . . . .
C49 C 1.0064(4) 0.7357(4) 0.51042(14) 0.0559(12) Uani 1 1 d . . . . .
H49 H 0.991502 0.757662 0.531714 0.067 Uiso 1 1 calc R U . . .
C50 C 1.0840(4) 0.7937(4) 0.49259(16) 0.0649(14) Uani 1 1 d . . . . .
H50 H 1.120328 0.856756 0.501564 0.078 Uiso 1 1 calc R U . . .
C51 C 1.1091(4) 0.7620(4) 0.46250(16) 0.0684(15) Uani 1 1 d . . . . .
H51 H 1.163467 0.801856 0.450611 0.082 Uiso 1 1 calc R U . . .
C52 C 1.0554(5) 0.6717(5) 0.44923(15) 0.0647(14) Uani 1 1 d . . . . .
H52 H 1.072913 0.649125 0.428149 0.078 Uiso 1 1 calc R U . . .
C53 C 0.9755(4) 0.6134(4) 0.46666(13) 0.0527(11) Uani 1 1 d . . . . .
H53 H 0.938387 0.551417 0.457324 0.063 Uiso 1 1 calc R U . . .
C54 C 0.6067(4) 0.5810(4) 0.56233(11) 0.0454(10) Uani 1 1 d . . . . .
H54 H 0.586387 0.657523 0.563782 0.054 Uiso 1 1 calc R U . . .
C55 C 0.7058(3) 0.5431(3) 0.55049(10) 0.0393(9) Uani 1 1 d . . . . .
C56 C 0.7021(3) 0.4239(3) 0.55318(10) 0.0395(8) Uani 1 1 d . . . . .
C57 C 0.5981(4) 0.3967(3) 0.56639(11) 0.0439(9) Uani 1 1 d . . . . .
C58 C 0.5674(4) 0.2879(4) 0.57368(11) 0.0476(10) Uani 1 1 d . . . . .
H58 H 0.497034 0.271624 0.583025 0.057 Uiso 1 1 calc R U . . .
C59 C 0.6424(4) 0.2051(4) 0.56689(13) 0.0548(11) Uani 1 1 d . . . . .
H59 H 0.623571 0.129929 0.571668 0.066 Uiso 1 1 calc R U . . .
C60 C 0.7460(4) 0.2285(4) 0.55309(12) 0.0504(11) Uani 1 1 d . . . . .
H60 H 0.795489 0.168938 0.548283 0.061 Uiso 1 1 calc R U . . .
C61 C 0.7772(4) 0.3360(3) 0.54640(10) 0.0435(9) Uani 1 1 d . . . . .
H61 H 0.848236 0.351262 0.537330 0.052 Uiso 1 1 calc R U . . .
C62 C 0.6472(3) 0.8612(3) 0.48309(10) 0.0367(8) Uani 1 1 d . . . . .
C63 C 0.5789(3) 0.8348(3) 0.45704(9) 0.0379(8) Uani 1 1 d . . . . .
C64 C 0.5653(3) 0.9546(3) 0.44933(10) 0.0414(9) Uani 1 1 d . . . . .
C65 C 0.6410(3) 0.9802(3) 0.47632(10) 0.0393(9) Uani 1 1 d . . . . .
C66 C 0.4454(5) 0.5489(4) 0.39567(14) 0.0660(14) Uani 1 1 d . . . . .
H66A H 0.385212 0.543600 0.379602 0.079 Uiso 1 1 calc R U . . .
H66B H 0.496584 0.484614 0.393002 0.079 Uiso 1 1 calc R U . . .
C67 C 0.5084(5) 0.6589(4) 0.39254(12) 0.0551(11) Uani 1 1 d . . . . .
H67A H 0.493606 0.694163 0.371656 0.066 Uiso 1 1 calc R U . . .
H67B H 0.589779 0.647307 0.394892 0.066 Uiso 1 1 calc R U . . .
C68 C 0.4628(4) 0.7309(4) 0.41962(12) 0.0525(11) Uani 1 1 d . . . . .
H68 H 0.439960 0.806159 0.411638 0.063 Uiso 1 1 calc R U . . .
C69 C 0.3629(4) 0.6653(5) 0.43059(14) 0.0624(13) Uani 1 1 d . . . . .
H69A H 0.343899 0.683124 0.452941 0.075 Uiso 1 1 calc R U . . .
H69B H 0.297095 0.680261 0.416973 0.075 Uiso 1 1 calc R U . . .
C70 C 0.3113(6) 0.4693(7) 0.43269(19) 0.095(2) Uani 1 1 d . . . . .
H70A H 0.286510 0.472953 0.454884 0.143 Uiso 1 1 calc R U . . .
H70B H 0.339932 0.394372 0.428123 0.143 Uiso 1 1 calc R U . . .
H70C H 0.248176 0.485573 0.418599 0.143 Uiso 1 1 calc R U . . .
C71 C 0.2387(8) 0.4655(11) 0.6265(3) 0.137(4) Uani 1 1 d D . . . .
H71A H 0.234311 0.543274 0.633712 0.206 Uiso 1 1 calc R U . . .
H71B H 0.261738 0.417926 0.644334 0.206 Uiso 1 1 calc R U . . .
H71C H 0.165370 0.441427 0.618831 0.206 Uiso 1 1 calc R U . . .
C72 C 0.2443(9) 0.6110(8) 0.5391(3) 0.147(5) Uani 1 1 d . . . . .
H72A H 0.314697 0.648208 0.544495 0.221 Uiso 1 1 calc R U . . .
H72B H 0.187485 0.630270 0.554962 0.221 Uiso 1 1 calc R U . . .
H72C H 0.219478 0.635523 0.518037 0.221 Uiso 1 1 calc R U . . .
O3 O 0.6792(2) 1.0673(2) 0.48754(7) 0.0439(7) Uani 1 1 d . . . . .


_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
N1 C12 1.355(6) . ?
N1 C15 1.371(7) . ?
C1 C6 1.402(7) . ?
C1 C10 1.415(7) . ?
C1 C2 1.445(7) . ?
N2 C27 1.353(5) . ?
N2 C9 1.407(5) . ?
C2 C3 1.409(9) . ?
N3 C28 1.306(5) . ?
N3 C32 1.452(6) . ?
C3 C4 1.380(11) . ?
O4 C64 1.217(5) . ?
N4 C35 1.450(6) . ?
N4 C31 1.456(6) . ?
N4 C34 1.460(6) . ?
C4 C5 1.379(10) . ?
O5 C71 1.491(11) . ?
N5 C62 1.353(5) . ?
N5 C44 1.398(6) . ?
C5 C6 1.459(7) . ?
O6 C72 1.351(10) . ?
N6 C63 1.299(5) . ?
N6 C68 1.453(6) . ?
C6 C7 1.404(7) . ?
N7 C54 1.359(6) . ?
N7 C57 1.377(6) . ?
C7 C8 1.368(7) . ?
N8 C69 1.439(7) . ?
N8 C66 1.444(7) . ?
N8 C70 1.463(7) . ?
C8 C9 1.402(6) . ?
C9 C10 1.388(6) . ?
C10 C11 1.495(6) . ?
C11 C20 1.347(6) . ?
C11 C13 1.467(6) . ?
O1 C30 1.234(5) . ?
C12 C13 1.366(6) . ?
C13 C14 1.452(7) . ?
C14 C19 1.399(7) . ?
C14 C15 1.409(7) . ?
C15 C16 1.385(8) . ?
C16 C17 1.372(9) . ?
C17 C18 1.373(9) . ?
C18 C19 1.377(8) . ?
C20 C21 1.465(7) . ?
C21 C26 1.377(8) . ?
C21 C22 1.405(6) . ?
C22 C23 1.377(7) . ?
C23 C24 1.356(9) . ?
C24 C25 1.374(9) . ?
C25 C26 1.385(8) . ?
O2 C29 1.222(5) . ?
C27 C28 1.405(6) . ?
C27 C30 1.451(5) . ?
C28 C29 1.469(6) . ?
C29 C30 1.480(6) . ?
C31 C32 1.528(7) . ?
C32 C33 1.535(8) . ?
C33 C34 1.524(7) . ?
C36 C41 1.402(6) . ?
C36 C45 1.425(6) . ?
C36 C37 1.433(6) . ?
C37 C38 1.377(8) . ?
C38 C39 1.391(8) . ?
C39 C40 1.372(7) . ?
C40 C41 1.421(7) . ?
C41 C42 1.408(6) . ?
C42 C43 1.360(7) . ?
C43 C44 1.407(6) . ?
C44 C45 1.377(6) . ?
C45 C46 1.487(6) . ?
C46 C47 1.339(6) . ?
C46 C55 1.471(6) . ?
C47 C48 1.477(6) . ?
C48 C53 1.375(7) . ?
C48 C49 1.396(7) . ?
C49 C50 1.382(7) . ?
C50 C51 1.355(9) . ?
C51 C52 1.375(9) . ?
C52 C53 1.394(7) . ?
C54 C55 1.365(6) . ?
C55 C56 1.432(6) . ?
C56 C57 1.403(6) . ?
C56 C61 1.413(6) . ?
C57 C58 1.388(6) . ?
C58 C59 1.368(7) . ?
C59 C60 1.398(7) . ?
C60 C61 1.370(6) . ?
C62 C63 1.403(6) . ?
C62 C65 1.456(5) . ?
C63 C64 1.480(5) . ?
C64 C65 1.484(6) . ?
C65 O3 1.233(5) . ?
C66 C67 1.524(7) . ?
C67 C68 1.528(7) . ?
C68 C69 1.504(8) . ?

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
C12 N1 C15 109.1(4) . . ?
C6 C1 C10 119.7(4) . . ?
C6 C1 C2 119.6(5) . . ?
C10 C1 C2 120.7(5) . . ?
C27 N2 C9 125.7(3) . . ?
C3 C2 C1 118.2(6) . . ?
C28 N3 C32 126.0(4) . . ?
C4 C3 C2 121.9(6) . . ?
C35 N4 C31 113.4(4) . . ?
C35 N4 C34 113.8(4) . . ?
C31 N4 C34 103.6(4) . . ?
C3 C4 C5 121.5(6) . . ?
C62 N5 C44 128.3(3) . . ?
C4 C5 C6 118.7(6) . . ?
C63 N6 C68 124.9(4) . . ?
C1 C6 C7 119.2(4) . . ?
C1 C6 C5 120.1(5) . . ?
C7 C6 C5 120.8(5) . . ?
C54 N7 C57 108.2(4) . . ?
C8 C7 C6 121.4(4) . . ?
C69 N8 C66 102.9(4) . . ?
C69 N8 C70 113.7(5) . . ?
C66 N8 C70 113.5(5) . . ?
C7 C8 C9 119.5(4) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 N2 119.1(4) . . ?
C8 C9 N2 120.1(4) . . ?
C9 C10 C1 119.3(4) . . ?
C9 C10 C11 120.4(4) . . ?
C1 C10 C11 120.0(4) . . ?
C20 C11 C13 121.8(4) . . ?
C20 C11 C10 125.1(4) . . ?
C13 C11 C10 113.0(3) . . ?
N1 C12 C13 110.7(4) . . ?
C12 C13 C14 105.9(4) . . ?
C12 C13 C11 124.0(4) . . ?
C14 C13 C11 130.0(4) . . ?
C19 C14 C15 117.4(4) . . ?
C19 C14 C13 136.4(4) . . ?
C15 C14 C13 106.2(4) . . ?
N1 C15 C16 129.5(5) . . ?
N1 C15 C14 107.9(4) . . ?
C16 C15 C14 122.5(5) . . ?
C17 C16 C15 118.0(5) . . ?
C18 C17 C16 120.8(5) . . ?
C17 C18 C19 121.7(6) . . ?
C18 C19 C14 119.4(5) . . ?
C11 C20 C21 132.2(4) . . ?
C26 C21 C22 117.2(4) . . ?
C26 C21 C20 126.5(4) . . ?
C22 C21 C20 116.2(4) . . ?
C23 C22 C21 121.4(5) . . ?
C24 C23 C22 120.0(5) . . ?
C23 C24 C25 120.0(5) . . ?
C24 C25 C26 120.4(6) . . ?
C21 C26 C25 120.9(5) . . ?
N2 C27 C28 129.6(4) . . ?
N2 C27 C30 138.4(4) . . ?
C28 C27 C30 92.0(3) . . ?
N3 C28 C27 132.4(4) . . ?
N3 C28 C29 136.7(4) . . ?
C27 C28 C29 90.9(3) . . ?
O2 C29 C28 136.4(4) . . ?
O2 C29 C30 135.2(4) . . ?
C28 C29 C30 88.4(3) . . ?
O1 C30 C27 135.9(4) . . ?
O1 C30 C29 135.4(4) . . ?
C27 C30 C29 88.7(3) . . ?
N4 C31 C32 102.1(4) . . ?
N3 C32 C31 107.9(4) . . ?
N3 C32 C33 111.9(4) . . ?
C31 C32 C33 102.9(4) . . ?
C34 C33 C32 105.1(4) . . ?
N4 C34 C33 104.1(4) . . ?
C41 C36 C45 120.0(4) . . ?
C41 C36 C37 118.9(4) . . ?
C45 C36 C37 121.1(4) . . ?
C38 C37 C36 119.4(5) . . ?
C37 C38 C39 121.2(5) . . ?
C40 C39 C38 120.4(5) . . ?
C39 C40 C41 119.8(5) . . ?
C36 C41 C42 118.4(4) . . ?
C36 C41 C40 120.0(4) . . ?
C42 C41 C40 121.6(4) . . ?
C43 C42 C41 121.8(4) . . ?
C42 C43 C44 120.0(4) . . ?
C45 C44 N5 118.3(4) . . ?
C45 C44 C43 120.4(4) . . ?
N5 C44 C43 121.3(4) . . ?
C44 C45 C36 119.6(4) . . ?
C44 C45 C46 120.3(4) . . ?
C36 C45 C46 120.0(4) . . ?
C47 C46 C55 122.8(4) . . ?
C47 C46 C45 123.3(4) . . ?
C55 C46 C45 113.8(3) . . ?
C46 C47 C48 128.3(4) . . ?
C53 C48 C49 118.4(4) . . ?
C53 C48 C47 117.6(4) . . ?
C49 C48 C47 124.0(4) . . ?
C50 C49 C48 120.2(5) . . ?
C51 C50 C49 121.0(5) . . ?
C50 C51 C52 119.7(5) . . ?
C51 C52 C53 120.1(5) . . ?
C48 C53 C52 120.6(5) . . ?
N7 C54 C55 110.9(4) . . ?
C54 C55 C56 106.0(4) . . ?
C54 C55 C46 124.9(4) . . ?
C56 C55 C46 129.1(4) . . ?
C57 C56 C61 118.1(4) . . ?
C57 C56 C55 106.9(4) . . ?
C61 C56 C55 135.0(4) . . ?
N7 C57 C58 129.2(4) . . ?
N7 C57 C56 108.0(4) . . ?
C58 C57 C56 122.8(4) . . ?
C59 C58 C57 117.4(4) . . ?
C58 C59 C60 121.6(4) . . ?
C61 C60 C59 121.1(4) . . ?
C60 C61 C56 119.0(4) . . ?
N5 C62 C63 128.1(4) . . ?
N5 C62 C65 139.7(4) . . ?
C63 C62 C65 92.2(3) . . ?
N6 C63 C62 132.9(4) . . ?
N6 C63 C64 136.1(4) . . ?
C62 C63 C64 91.0(3) . . ?
O4 C64 C63 136.3(4) . . ?
O4 C64 C65 135.6(4) . . ?
C63 C64 C65 88.0(3) . . ?
O3 C65 C62 137.3(4) . . ?
O3 C65 C64 133.9(4) . . ?
C62 C65 C64 88.8(3) . . ?
N8 C66 C67 104.4(4) . . ?
C66 C67 C68 104.3(4) . . ?
N6 C68 C69 109.7(4) . . ?
N6 C68 C67 111.7(4) . . ?
C69 C68 C67 102.6(4) . . ?
N8 C69 C68 102.8(4) . . ?

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
C6 C1 C2 C3 1.7(8) . . . . ?
C10 C1 C2 C3 -178.0(5) . . . . ?
C1 C2 C3 C4 -3.1(11) . . . . ?
C2 C3 C4 C5 3.1(13) . . . . ?
C3 C4 C5 C6 -1.8(12) . . . . ?
C10 C1 C6 C7 -1.3(7) . . . . ?
C2 C1 C6 C7 179.0(5) . . . . ?
C10 C1 C6 C5 179.2(5) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
C4 C5 C6 C1 0.5(9) . . . . ?
C4 C5 C6 C7 -179.1(6) . . . . ?
C1 C6 C7 C8 -1.3(7) . . . . ?
C5 C6 C7 C8 178.2(5) . . . . ?
C6 C7 C8 C9 2.4(7) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C7 C8 C9 N2 -177.6(4) . . . . ?
C27 N2 C9 C10 164.4(4) . . . . ?
C27 N2 C9 C8 -18.8(6) . . . . ?
C8 C9 C10 C1 -1.7(6) . . . . ?
N2 C9 C10 C1 175.1(4) . . . . ?
C8 C9 C10 C11 173.3(4) . . . . ?
N2 C9 C10 C11 -9.9(6) . . . . ?
C6 C1 C10 C9 2.7(6) . . . . ?
C2 C1 C10 C9 -177.6(4) . . . . ?
C6 C1 C10 C11 -172.3(4) . . . . ?
C2 C1 C10 C11 7.4(6) . . . . ?
C9 C10 C11 C20 97.4(5) . . . . ?
C1 C10 C11 C20 -87.6(6) . . . . ?
C9 C10 C11 C13 -85.6(5) . . . . ?
C1 C10 C11 C13 89.4(5) . . . . ?
C15 N1 C12 C13 0.2(5) . . . . ?
N1 C12 C13 C14 0.9(5) . . . . ?
N1 C12 C13 C11 -176.0(4) . . . . ?
C20 C11 C13 C12 165.0(4) . . . . ?
C10 C11 C13 C12 -12.1(6) . . . . ?
C20 C11 C13 C14 -11.1(7) . . . . ?
C10 C11 C13 C14 171.7(4) . . . . ?
C12 C13 C14 C19 177.7(5) . . . . ?
C11 C13 C14 C19 -5.7(8) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C11 C13 C14 C15 174.9(4) . . . . ?
C12 N1 C15 C16 177.9(5) . . . . ?
C12 N1 C15 C14 -1.3(5) . . . . ?
C19 C14 C15 N1 -177.7(4) . . . . ?
C13 C14 C15 N1 1.9(5) . . . . ?
C19 C14 C15 C16 3.1(7) . . . . ?
C13 C14 C15 C16 -177.4(4) . . . . ?
N1 C15 C16 C17 -179.7(5) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 -1.9(8) . . . . ?
C16 C17 C18 C19 2.0(9) . . . . ?
C17 C18 C19 C14 0.5(8) . . . . ?
C15 C14 C19 C18 -2.9(7) . . . . ?
C13 C14 C19 C18 177.7(5) . . . . ?
C13 C11 C20 C21 -179.8(4) . . . . ?
C10 C11 C20 C21 -3.0(8) . . . . ?
C11 C20 C21 C26 -4.4(9) . . . . ?
C11 C20 C21 C22 177.2(5) . . . . ?
C26 C21 C22 C23 0.8(7) . . . . ?
C20 C21 C22 C23 179.4(4) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C25 -2.0(9) . . . . ?
C23 C24 C25 C26 2.7(10) . . . . ?
C22 C21 C26 C25 -0.1(8) . . . . ?
C20 C21 C26 C25 -178.4(5) . . . . ?
C24 C25 C26 C21 -1.6(10) . . . . ?
C9 N2 C27 C28 157.5(4) . . . . ?
C9 N2 C27 C30 -25.1(8) . . . . ?
C32 N3 C28 C27 -170.1(5) . . . . ?
C32 N3 C28 C29 10.6(9) . . . . ?
N2 C27 C28 N3 -1.4(8) . . . . ?
C30 C27 C28 N3 -179.6(5) . . . . ?
N2 C27 C28 C29 178.1(4) . . . . ?
C30 C27 C28 C29 -0.2(3) . . . . ?
N3 C28 C29 O2 1.5(10) . . . . ?
C27 C28 C29 O2 -178.0(5) . . . . ?
N3 C28 C29 C30 179.6(6) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
N2 C27 C30 O1 1.9(9) . . . . ?
C28 C27 C30 O1 179.8(5) . . . . ?
N2 C27 C30 C29 -177.8(5) . . . . ?
C28 C27 C30 C29 0.2(3) . . . . ?
O2 C29 C30 O1 -1.7(9) . . . . ?
C28 C29 C30 O1 -179.8(5) . . . . ?
O2 C29 C30 C27 178.0(5) . . . . ?
C28 C29 C30 C27 -0.1(3) . . . . ?
C35 N4 C31 C32 -171.8(4) . . . . ?
C34 N4 C31 C32 -48.0(4) . . . . ?
C28 N3 C32 C31 -148.5(5) . . . . ?
C28 N3 C32 C33 99.0(5) . . . . ?
N4 C31 C32 N3 -82.8(5) . . . . ?
N4 C31 C32 C33 35.6(5) . . . . ?
N3 C32 C33 C34 104.6(4) . . . . ?
C31 C32 C33 C34 -11.1(5) . . . . ?
C35 N4 C34 C33 164.3(4) . . . . ?
C31 N4 C34 C33 40.8(5) . . . . ?
C32 C33 C34 N4 -17.3(5) . . . . ?
C41 C36 C37 C38 -1.2(7) . . . . ?
C45 C36 C37 C38 175.9(4) . . . . ?
C36 C37 C38 C39 4.8(8) . . . . ?
C37 C38 C39 C40 -6.8(9) . . . . ?
C38 C39 C40 C41 5.2(8) . . . . ?
C45 C36 C41 C42 0.6(6) . . . . ?
C37 C36 C41 C42 177.7(4) . . . . ?
C45 C36 C41 C40 -177.5(4) . . . . ?
C37 C36 C41 C40 -0.3(7) . . . . ?
C39 C40 C41 C36 -1.7(7) . . . . ?
C39 C40 C41 C42 -179.6(5) . . . . ?
C36 C41 C42 C43 -0.2(7) . . . . ?
C40 C41 C42 C43 177.7(5) . . . . ?
C41 C42 C43 C44 -0.4(7) . . . . ?
C62 N5 C44 C45 -176.1(4) . . . . ?
C62 N5 C44 C43 5.9(7) . . . . ?
C42 C43 C44 C45 0.7(7) . . . . ?
C42 C43 C44 N5 178.7(4) . . . . ?
N5 C44 C45 C36 -178.4(4) . . . . ?
C43 C44 C45 C36 -0.4(6) . . . . ?
N5 C44 C45 C46 -2.7(6) . . . . ?
C43 C44 C45 C46 175.3(4) . . . . ?
C41 C36 C45 C44 -0.2(6) . . . . ?
C37 C36 C45 C44 -177.3(4) . . . . ?
C41 C36 C45 C46 -176.0(4) . . . . ?
C37 C36 C45 C46 6.9(6) . . . . ?
C44 C45 C46 C47 78.9(5) . . . . ?
C36 C45 C46 C47 -105.4(5) . . . . ?
C44 C45 C46 C55 -96.9(5) . . . . ?
C36 C45 C46 C55 78.8(5) . . . . ?
C55 C46 C47 C48 175.1(4) . . . . ?
C45 C46 C47 C48 -0.4(7) . . . . ?
C46 C47 C48 C53 -151.5(5) . . . . ?
C46 C47 C48 C49 28.5(7) . . . . ?
C53 C48 C49 C50 1.7(7) . . . . ?
C47 C48 C49 C50 -178.3(5) . . . . ?
C48 C49 C50 C51 -1.9(8) . . . . ?
C49 C50 C51 C52 1.0(9) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?
C49 C48 C53 C52 -0.5(7) . . . . ?
C47 C48 C53 C52 179.5(4) . . . . ?
C51 C52 C53 C48 -0.4(8) . . . . ?
C57 N7 C54 C55 0.6(5) . . . . ?
N7 C54 C55 C56 -0.9(5) . . . . ?
N7 C54 C55 C46 177.9(4) . . . . ?
C47 C46 C55 C54 -149.6(4) . . . . ?
C45 C46 C55 C54 26.3(6) . . . . ?
C47 C46 C55 C56 28.9(7) . . . . ?
C45 C46 C55 C56 -155.3(4) . . . . ?
C54 C55 C56 C57 0.8(5) . . . . ?
C46 C55 C56 C57 -177.9(4) . . . . ?
C54 C55 C56 C61 -177.6(5) . . . . ?
C46 C55 C56 C61 3.7(8) . . . . ?
C54 N7 C57 C58 176.4(5) . . . . ?
C54 N7 C57 C56 -0.1(5) . . . . ?
C61 C56 C57 N7 178.3(4) . . . . ?
C55 C56 C57 N7 -0.5(5) . . . . ?
C61 C56 C57 C58 1.6(6) . . . . ?
C55 C56 C57 C58 -177.2(4) . . . . ?
N7 C57 C58 C59 -177.3(5) . . . . ?
C56 C57 C58 C59 -1.3(7) . . . . ?
C57 C58 C59 C60 -0.1(7) . . . . ?
C58 C59 C60 C61 1.3(8) . . . . ?
C59 C60 C61 C56 -1.0(7) . . . . ?
C57 C56 C61 C60 -0.4(6) . . . . ?
C55 C56 C61 C60 177.9(5) . . . . ?
C44 N5 C62 C63 -164.8(4) . . . . ?
C44 N5 C62 C65 17.1(8) . . . . ?
C68 N6 C63 C62 173.9(5) . . . . ?
C68 N6 C63 C64 -4.6(8) . . . . ?
N5 C62 C63 N6 0.4(8) . . . . ?
C65 C62 C63 N6 179.1(5) . . . . ?
N5 C62 C63 C64 179.3(4) . . . . ?
C65 C62 C63 C64 -1.9(3) . . . . ?
N6 C63 C64 O4 1.3(9) . . . . ?
C62 C63 C64 O4 -177.6(5) . . . . ?
N6 C63 C64 C65 -179.2(5) . . . . ?
C62 C63 C64 C65 1.9(3) . . . . ?
N5 C62 C65 O3 -0.2(9) . . . . ?
C63 C62 C65 O3 -178.8(5) . . . . ?
N5 C62 C65 C64 -179.6(5) . . . . ?
C63 C62 C65 C64 1.9(3) . . . . ?
O4 C64 C65 O3 -1.7(9) . . . . ?
C63 C64 C65 O3 178.8(5) . . . . ?
O4 C64 C65 C62 177.7(5) . . . . ?
C63 C64 C65 C62 -1.8(3) . . . . ?
C69 N8 C66 C67 40.8(5) . . . . ?
C70 N8 C66 C67 164.1(5) . . . . ?
N8 C66 C67 C68 -16.9(6) . . . . ?
C63 N6 C68 C69 -122.1(5) . . . . ?
C63 N6 C68 C67 124.8(5) . . . . ?
C66 C67 C68 N6 105.5(5) . . . . ?
C66 C67 C68 C69 -11.9(5) . . . . ?
C66 N8 C69 C68 -49.0(5) . . . . ?
C70 N8 C69 C68 -172.2(5) . . . . ?
N6 C68 C69 N8 -81.9(5) . . . . ?
C67 C68 C69 N8 36.9(5) . . . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.041

