# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
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data_mo_d8v23205_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2g8b25
_database_code_depnum_ccdc_archive 'CCDC 2272116'
loop_
_audit_author_name
_audit_author_address
JieWang
;East China University Of Science And Technology
China
;
_audit_update_record             
;
2023-06-24 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H17 F3 N4 O6'
_chemical_formula_weight         430.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.8993(5)
_cell_length_b                   11.6888(7)
_cell_length_c                   12.4066(8)
_cell_angle_alpha                113.990(2)
_cell_angle_beta                 103.914(2)
_cell_angle_gamma                90.572(2)
_cell_volume                     1008.35(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    3859
_cell_measurement_theta_min      5.353
_cell_measurement_theta_max      53.934

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.126
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12518
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             3550
_reflns_number_gt                2339
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0372P)²+0.9868P] 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_number_reflns         3550
_refine_ls_number_parameters     324
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.022
_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 0.6223(7) 0.3740(6) 0.0010(5) 0.0779(19) Uani 0.6 1 d D U P A 1
F2 F 0.8925(10) 0.4138(6) 0.0984(8) 0.090(2) Uani 0.6 1 d D U P A 1
F3 F 0.7846(9) 0.5165(8) 0.0004(7) 0.0712(18) Uani 0.6 1 d D U P A 1
F1' F 0.6922(13) 0.3508(8) 0.0447(8) 0.077(2) Uani 0.4 1 d D U P A 2
F2' F 0.9284(13) 0.4624(8) 0.1033(13) 0.075(3) Uani 0.4 1 d D U P A 2
F3' F 0.7137(13) 0.4961(13) -0.0152(11) 0.074(3) Uani 0.4 1 d D U P A 2
O1 O 0.0842(3) 0.6162(2) 0.6492(2) 0.0504(6) Uani 1 1 d . . . . .
O2 O 0.3154(4) 0.7479(2) 0.6752(2) 0.0650(8) Uani 1 1 d . . . . .
O3 O 0.5446(3) 0.7984(2) 0.4169(2) 0.0501(6) Uani 1 1 d . . . . .
O4 O 0.7542(3) 0.7112(2) 0.5038(2) 0.0508(6) Uani 1 1 d . . . . .
O5 O 1.2105(4) 0.9849(3) 0.0650(3) 0.0949(11) Uani 1 1 d . . . . .
O6 O 1.4175(4) 0.9118(3) 0.1525(3) 0.0776(9) Uani 1 1 d . . . . .
N1 N 0.2310(3) 0.5682(3) 0.5046(3) 0.0402(7) Uani 1 1 d D . . . .
N2 N 0.3626(3) 0.6027(2) 0.4666(2) 0.0366(6) Uani 1 1 d . . . . .
N3 N 0.7747(4) 0.6756(3) 0.2411(3) 0.0478(7) Uani 1 1 d . . . . .
N4 N 1.2628(4) 0.9229(3) 0.1210(3) 0.0524(8) Uani 1 1 d . . . . .
C1 C 0.2012(4) 0.6447(3) 0.6136(3) 0.0416(8) Uani 1 1 d . . . . .
C2 C 0.2890(7) 0.8335(4) 0.7921(4) 0.0983(18) Uani 1 1 d . . . . .
H2A H 0.1780 0.8670 0.7783 0.147 Uiso 1 1 calc R U . . .
H2B H 0.3841 0.9022 0.8338 0.147 Uiso 1 1 calc R U . . .
H2C H 0.2873 0.7881 0.8423 0.147 Uiso 1 1 calc R U . . .
C3 C 0.3880(4) 0.5253(3) 0.3640(3) 0.0335(7) Uani 1 1 d . . . . .
C4 C 0.5309(4) 0.5761(3) 0.3324(3) 0.0337(7) Uani 1 1 d . . . . .
C5 C 0.5782(4) 0.5124(3) 0.2290(3) 0.0372(8) Uani 1 1 d . . . . .
H5 H 0.5224 0.4298 0.1789 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7096(4) 0.5612(3) 0.1880(3) 0.0395(8) Uani 1 1 d . . . . .
C7 C 0.7558(5) 0.4660(3) 0.0754(3) 0.0446(8) Uani 1 1 d D . . . .
C8 C 0.6181(5) 0.7055(3) 0.4239(3) 0.0428(8) Uani 1 1 d . . . . .
C9 C 0.2901(4) 0.3973(3) 0.2812(3) 0.0455(9) Uani 1 1 d . . . . .
H9A H 0.3619 0.3333 0.2905 0.068 Uiso 1 1 calc R U . . .
H9B H 0.2631 0.3867 0.1969 0.068 Uiso 1 1 calc R U . . .
H9C H 0.1817 0.3887 0.3025 0.068 Uiso 1 1 calc DR U . . .
C10 C 0.8977(4) 0.7317(3) 0.2058(3) 0.0407(8) Uani 1 1 d . . . . .
C11 C 0.8401(5) 0.7998(3) 0.1379(3) 0.0501(9) Uani 1 1 d . . . . .
H11 H 0.7192 0.8039 0.1117 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9587(5) 0.8614(3) 0.1087(3) 0.0494(9) Uani 1 1 d . . . . .
H12 H 0.9201 0.9062 0.0611 0.059 Uiso 1 1 calc R U . . .
C13 C 1.1354(4) 0.8562(3) 0.1508(3) 0.0401(8) Uani 1 1 d . . . . .
C14 C 1.1955(4) 0.7923(3) 0.2207(3) 0.0445(8) Uani 1 1 d . . . . .
H14 H 1.3167 0.7911 0.2492 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0762(5) 0.7301(3) 0.2484(3) 0.0468(9) Uani 1 1 d . . . . .
H15 H 1.1158 0.6861 0.2966 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6307(13) 0.9237(7) 0.5091(8) 0.074(2) Uani 0.5 1 d . U P B 1
H16A H 0.7106 0.9159 0.5790 0.089 Uiso 0.5 1 calc R U P B 1
H16B H 0.5423 0.9773 0.5387 0.089 Uiso 0.5 1 calc R U P B 1
C17 C 0.7299(14) 0.9809(8) 0.4534(9) 0.092(3) Uani 0.5 1 d . U P B 1
H17A H 0.8340 0.9392 0.4422 0.137 Uiso 0.5 1 calc R U P B 1
H17B H 0.7644 1.0699 0.5066 0.137 Uiso 0.5 1 calc R U P B 1
H17C H 0.6567 0.9714 0.3746 0.137 Uiso 0.5 1 calc R U P B 1
C17' C 0.9419(10) 0.8940(7) 0.5577(7) 0.062(2) Uani 0.5 1 d . U P C 2
H17D H 1.0307 0.8385 0.5367 0.093 Uiso 0.5 1 calc R U P C 2
H17E H 0.9978 0.9749 0.6229 0.093 Uiso 0.5 1 calc R U P C 2
H17F H 0.8789 0.9060 0.4864 0.093 Uiso 0.5 1 calc R U P C 2
C16' C 0.8167(9) 0.8368(6) 0.5995(6) 0.0481(17) Uani 0.5 1 d . U P C 2
H16C H 0.8758 0.8328 0.6768 0.058 Uiso 0.5 1 calc R U P C 2
H16D H 0.7185 0.8868 0.6120 0.058 Uiso 0.5 1 calc R U P C 2
H1 H 0.158(4) 0.505(2) 0.468(2) 0.061(13) Uiso 1 1 d 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
F1 C7 1.351(6) . ?
F2 C7 1.275(8) . ?
F3 C7 1.346(8) . ?
F1' C7 1.300(9) . ?
F2' C7 1.329(11) . ?
F3' C7 1.281(12) . ?
O1 C1 1.212(4) . ?
O2 C1 1.323(4) . ?
O2 C2 1.455(4) . ?
O3 C8 1.261(4) . ?
O3 C16 1.470(8) . ?
O4 C8 1.255(4) . ?
O4 C16' 1.447(7) . ?
O5 N4 1.206(4) . ?
O6 N4 1.215(4) . ?
N1 N2 1.359(3) . ?
N1 C1 1.363(4) . ?
N1 H1 0.826(18) . ?
N2 C3 1.292(4) . ?
N3 C6 1.263(4) . ?
N3 C10 1.410(4) . ?
N4 C13 1.468(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.472(4) . ?
C3 C9 1.496(4) . ?
C4 C5 1.342(4) . ?
C4 C8 1.503(4) . ?
C5 C6 1.463(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.521(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C11 1.385(5) . ?
C10 C15 1.385(5) . ?
C11 C12 1.375(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.367(4) . ?
C14 C15 1.372(4) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C17 1.472(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17' C16' 1.487(9) . ?
C17' H17D 0.9700 . ?
C17' H17E 0.9700 . ?
C17' H17F 0.9700 . ?
C16' H16C 0.9800 . ?
C16' H16D 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
C1 O2 C2 115.3(3) . . ?
C8 O3 C16 116.2(4) . . ?
C8 O4 C16' 114.1(4) . . ?
N2 N1 C1 120.7(3) . . ?
N2 N1 H1 128.2(16) . . ?
C1 N1 H1 111.0(15) . . ?
C3 N2 N1 118.2(3) . . ?
C6 N3 C10 125.5(3) . . ?
O5 N4 O6 122.5(3) . . ?
O5 N4 C13 119.1(3) . . ?
O6 N4 C13 118.3(3) . . ?
O1 C1 O2 125.1(3) . . ?
O1 C1 N1 121.9(3) . . ?
O2 C1 N1 113.0(3) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 112.4(3) . . ?
N2 C3 C9 127.0(3) . . ?
C4 C3 C9 120.6(3) . . ?
C5 C4 C3 122.5(3) . . ?
C5 C4 C8 122.5(3) . . ?
C3 C4 C8 115.0(3) . . ?
C4 C5 C6 125.2(3) . . ?
C4 C5 H5 117.4 . . ?
C6 C5 H5 117.4 . . ?
N3 C6 C5 121.6(3) . . ?
N3 C6 C7 123.0(3) . . ?
C5 C6 C7 115.4(3) . . ?
F3' C7 F1' 111.5(7) . . ?
F3' C7 F2' 108.3(8) . . ?
F1' C7 F2' 103.1(7) . . ?
F2 C7 F3 105.5(6) . . ?
F2 C7 F1 108.0(5) . . ?
F3 C7 F1 102.0(5) . . ?
F2 C7 C6 114.6(5) . . ?
F3' C7 C6 112.0(7) . . ?
F1' C7 C6 113.0(5) . . ?
F2' C7 C6 108.4(6) . . ?
F3 C7 C6 113.0(5) . . ?
F1 C7 C6 112.7(4) . . ?
O4 C8 O3 125.7(3) . . ?
O4 C8 C4 116.8(3) . . ?
O3 C8 C4 117.4(3) . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.6(3) . . ?
C11 C10 N3 119.4(3) . . ?
C15 C10 N3 120.7(3) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 N4 119.0(3) . . ?
C12 C13 N4 118.9(3) . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
O3 C16 C17 109.0(6) . . ?
O3 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O3 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
O4 C16' C17' 106.2(5) . . ?
O4 C16' H16C 110.5 . . ?
C17' C16' H16C 110.5 . . ?
O4 C16' H16D 110.5 . . ?
C17' C16' H16D 110.5 . . ?
H16C C16' H16D 108.7 . . ?

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
C1 N1 N2 C3 178.3(3) . . . . ?
C2 O2 C1 O1 -2.5(5) . . . . ?
C2 O2 C1 N1 179.6(3) . . . . ?
N2 N1 C1 O1 179.7(3) . . . . ?
N2 N1 C1 O2 -2.4(4) . . . . ?
N1 N2 C3 C4 178.4(2) . . . . ?
N1 N2 C3 C9 -1.7(5) . . . . ?
N2 C3 C4 C5 -179.1(3) . . . . ?
C9 C3 C4 C5 1.0(4) . . . . ?
N2 C3 C4 C8 0.1(4) . . . . ?
C9 C3 C4 C8 -179.9(3) . . . . ?
C3 C4 C5 C6 175.2(3) . . . . ?
C8 C4 C5 C6 -3.9(5) . . . . ?
C10 N3 C6 C5 -178.0(3) . . . . ?
C10 N3 C6 C7 -0.3(6) . . . . ?
C4 C5 C6 N3 -9.0(5) . . . . ?
C4 C5 C6 C7 173.2(3) . . . . ?
N3 C6 C7 F2 86.1(6) . . . . ?
C5 C6 C7 F2 -96.1(5) . . . . ?
N3 C6 C7 F3' -61.4(6) . . . . ?
C5 C6 C7 F3' 116.4(6) . . . . ?
N3 C6 C7 F1' 171.7(5) . . . . ?
C5 C6 C7 F1' -10.5(6) . . . . ?
N3 C6 C7 F2' 58.0(7) . . . . ?
C5 C6 C7 F2' -124.2(7) . . . . ?
N3 C6 C7 F3 -34.9(6) . . . . ?
C5 C6 C7 F3 142.9(4) . . . . ?
N3 C6 C7 F1 -149.8(4) . . . . ?
C5 C6 C7 F1 28.0(5) . . . . ?
C16' O4 C8 O3 5.7(5) . . . . ?
C16' O4 C8 C4 -171.2(4) . . . . ?
C16 O3 C8 O4 1.9(6) . . . . ?
C16 O3 C8 C4 178.7(4) . . . . ?
C5 C4 C8 O4 -86.7(4) . . . . ?
C3 C4 C8 O4 94.2(3) . . . . ?
C5 C4 C8 O3 96.2(4) . . . . ?
C3 C4 C8 O3 -83.0(3) . . . . ?
C6 N3 C10 C11 99.3(4) . . . . ?
C6 N3 C10 C15 -87.1(5) . . . . ?
C15 C10 C11 C12 2.5(5) . . . . ?
N3 C10 C11 C12 176.2(3) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C11 C12 C13 N4 -179.4(3) . . . . ?
O5 N4 C13 C14 -176.0(3) . . . . ?
O6 N4 C13 C14 4.9(5) . . . . ?
O5 N4 C13 C12 3.2(5) . . . . ?
O6 N4 C13 C12 -175.9(3) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
N4 C13 C14 C15 -180.0(3) . . . . ?
C13 C14 C15 C10 0.2(5) . . . . ?
C11 C10 C15 C14 -1.9(5) . . . . ?
N3 C10 C15 C14 -175.4(3) . . . . ?
C8 O3 C16 C17 101.3(7) . . . . ?
C8 O4 C16' C17' -90.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2B O6 0.97 2.59 3.486(5) 153.4 2_776
C2 H2C F1' 0.97 2.52 3.487(10) 172.0 2_666
C9 H9C O1 0.97 2.33 3.293(4) 175.0 2_566
C12 H12 O5 0.94 2.45 3.387(5) 174.3 2_775
C14 H14 O3 0.94 2.37 3.188(4) 145.0 1_655
C16 H16B O3 0.98 2.59 3.404(8) 141.0 2_676
N1 H1 O1 0.826(18) 2.17(2) 2.959(4) 160(3) 2_566

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_d8v23224_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2g8b36
_database_code_depnum_ccdc_archive 'CCDC 2272117'
loop_
_audit_author_name
_audit_author_address
JieWang
;East China University Of Science And Technology
China
;
_audit_update_record             
;
2023-06-24 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H17 F3 N4 O6'
_chemical_formula_weight         430.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.0815(8)
_cell_length_b                   9.9989(9)
_cell_length_c                   11.2070(10)
_cell_angle_alpha                95.562(3)
_cell_angle_beta                 100.951(3)
_cell_angle_gamma                93.877(3)
_cell_volume                     990.55(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5671
_cell_measurement_theta_min      4.586
_cell_measurement_theta_max      50.831

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5477
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17758
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3884
_reflns_number_gt                2508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0552P)²+0.4080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3884
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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 0.7082(2) -0.02079(18) 0.66540(17) 0.0870(6) Uani 1 1 d . . . . .
F2 F 0.86341(19) 0.15027(18) 0.73268(18) 0.0812(6) Uani 1 1 d . . . . .
F3 F 0.7635(2) 0.04378(19) 0.85606(17) 0.0806(6) Uani 1 1 d . . . . .
O1 O 0.3903(2) -0.0224(2) 0.60737(18) 0.0707(6) Uani 1 1 d . . . . .
O2 O 0.2497(2) 0.0066(2) 0.75001(19) 0.0751(6) Uani 1 1 d . . . . .
O3 O 0.0884(2) 0.5319(2) 0.31194(19) 0.0777(7) Uani 1 1 d . . . . .
O4 O 0.0940(2) 0.6316(2) 0.4922(2) 0.0731(6) Uani 1 1 d . . . . .
O5 O 0.6795(4) 0.4936(3) 1.1072(2) 0.1254(12) Uani 1 1 d . . . . .
O6 O 0.7946(2) 0.5335(2) 0.96024(18) 0.0708(6) Uani 1 1 d . . . . .
N1 N 0.4593(2) 0.1382(2) 0.90235(19) 0.0520(6) Uani 1 1 d . . . . .
N2 N 0.4787(2) 0.1187(2) 0.78249(18) 0.0497(5) Uani 1 1 d . . . . .
N3 N 0.5721(2) 0.2115(2) 0.61341(17) 0.0499(6) Uani 1 1 d . . . . .
H3 H 0.6218 0.1761 0.5621 0.060 Uiso 1 1 calc R U . . .
N4 N 0.1358(3) 0.5473(2) 0.4229(2) 0.0573(6) Uani 1 1 d . . . . .
C1 C 0.5389(3) 0.2348(3) 0.9759(2) 0.0493(6) Uani 1 1 d . . . . .
C2 C 0.6411(3) 0.3314(2) 0.9340(2) 0.0444(6) Uani 1 1 d . . . . .
C3 C 0.6685(3) 0.3083(2) 0.8221(2) 0.0451(6) Uani 1 1 d . . . . .
H3A H 0.7278 0.3733 0.7943 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6079(3) 0.1815(2) 0.7376(2) 0.0453(6) Uani 1 1 d . . . . .
C5 C 0.7361(3) 0.0872(3) 0.7458(3) 0.0566(7) Uani 1 1 d . . . . .
C6 C 0.4611(3) 0.2951(2) 0.5712(2) 0.0441(6) Uani 1 1 d . . . . .
C7 C 0.4312(3) 0.3072(3) 0.4459(2) 0.0497(7) Uani 1 1 d . . . . .
H7 H 0.4846 0.2602 0.3949 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3240(3) 0.3875(3) 0.3972(2) 0.0527(7) Uani 1 1 d . . . . .
H8 H 0.3029 0.3936 0.3135 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2476(3) 0.4596(3) 0.4741(2) 0.0477(6) Uani 1 1 d . . . . .
C10 C 0.2761(3) 0.4497(3) 0.5974(2) 0.0499(6) Uani 1 1 d . . . . .
H10 H 0.2244 0.4990 0.6481 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3810(3) 0.3668(3) 0.6461(2) 0.0489(6) Uani 1 1 d . . . . .
H11 H 0.3984 0.3586 0.7294 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5164(4) 0.2414(3) 1.1059(2) 0.0728(9) Uani 1 1 d . . . . .
H12A H 0.4718 0.3229 1.1260 0.109 Uiso 1 1 calc R U . . .
H12B H 0.6119 0.2406 1.1600 0.109 Uiso 1 1 calc R U . . .
H12C H 0.4510 0.1650 1.1147 0.109 Uiso 1 1 calc R U . . .
C13 C 0.3724(3) 0.0280(3) 0.7044(3) 0.0552(7) Uani 1 1 d . . . . .
C14 C 0.1318(4) -0.0866(4) 0.6747(4) 0.1066(14) Uani 1 1 d . . . . .
H14A H 0.0967 -0.0512 0.5988 0.160 Uiso 1 1 calc R U . . .
H14B H 0.0499 -0.0984 0.7167 0.160 Uiso 1 1 calc R U . . .
H14C H 0.1708 -0.1720 0.6587 0.160 Uiso 1 1 calc R U . . .
C15 C 0.7068(3) 0.4595(3) 1.0117(2) 0.0530(7) Uani 1 1 d . . . . .
C16 C 0.8708(4) 0.6583(3) 1.0303(3) 0.0743(9) Uani 1 1 d . . . . .
H16A H 0.9490 0.6382 1.0963 0.089 Uiso 1 1 calc R U . . .
H16B H 0.7996 0.7101 1.0651 0.089 Uiso 1 1 calc R U . . .
C17 C 0.9374(4) 0.7357(4) 0.9433(4) 0.0948(12) Uani 1 1 d . . . . .
H17A H 0.8585 0.7575 0.8801 0.142 Uiso 1 1 calc R U . . .
H17B H 1.0050 0.6821 0.9075 0.142 Uiso 1 1 calc R U . . .
H17C H 0.9917 0.8174 0.9864 0.142 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 C5 1.315(3) . ?
F2 C5 1.319(3) . ?
F3 C5 1.334(3) . ?
O1 C13 1.199(3) . ?
O2 C13 1.324(3) . ?
O2 C14 1.448(4) . ?
O3 N4 1.227(3) . ?
O4 N4 1.219(3) . ?
O5 C15 1.169(3) . ?
O6 C15 1.301(3) . ?
O6 C16 1.462(3) . ?
N1 C1 1.288(3) . ?
N1 N2 1.384(3) . ?
N2 C13 1.388(3) . ?
N2 C4 1.487(3) . ?
N3 C6 1.396(3) . ?
N3 C4 1.433(3) . ?
N3 H3 0.8600 . ?
N4 C9 1.458(3) . ?
C1 C2 1.465(4) . ?
C1 C12 1.506(3) . ?
C2 C3 1.326(3) . ?
C2 C15 1.496(4) . ?
C3 C4 1.511(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.541(4) . ?
C6 C11 1.391(3) . ?
C6 C7 1.398(3) . ?
C7 C8 1.371(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(3) . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C17 1.491(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C13 O2 C14 115.6(2) . . ?
C15 O6 C16 117.9(2) . . ?
C1 N1 N2 119.3(2) . . ?
N1 N2 C13 115.6(2) . . ?
N1 N2 C4 124.15(19) . . ?
C13 N2 C4 120.2(2) . . ?
C6 N3 C4 123.58(19) . . ?
C6 N3 H3 118.2 . . ?
C4 N3 H3 118.2 . . ?
O4 N4 O3 123.4(2) . . ?
O4 N4 C9 118.5(2) . . ?
O3 N4 C9 118.0(2) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 C12 114.9(3) . . ?
C2 C1 C12 123.3(2) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C15 119.4(2) . . ?
C1 C2 C15 121.3(2) . . ?
C2 C3 C4 123.1(2) . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
N3 C4 N2 114.3(2) . . ?
N3 C4 C3 110.3(2) . . ?
N2 C4 C3 107.83(19) . . ?
N3 C4 C5 107.1(2) . . ?
N2 C4 C5 110.2(2) . . ?
C3 C4 C5 106.90(19) . . ?
F1 C5 F2 107.3(2) . . ?
F1 C5 F3 106.6(2) . . ?
F2 C5 F3 106.2(2) . . ?
F1 C5 C4 114.5(2) . . ?
F2 C5 C4 111.8(2) . . ?
F3 C5 C4 110.0(2) . . ?
C11 C6 N3 124.0(2) . . ?
C11 C6 C7 118.9(2) . . ?
N3 C6 C7 117.1(2) . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 N4 119.8(2) . . ?
C8 C9 N4 119.4(2) . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 O2 124.9(3) . . ?
O1 C13 N2 123.5(3) . . ?
O2 C13 N2 111.6(2) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 O6 122.4(3) . . ?
O5 C15 C2 124.4(3) . . ?
O6 C15 C2 113.2(2) . . ?
O6 C16 C17 106.8(3) . . ?
O6 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
O6 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C1 N1 N2 C13 -169.7(2) . . . . ?
C1 N1 N2 C4 14.1(3) . . . . ?
N2 N1 C1 C2 4.8(4) . . . . ?
N2 N1 C1 C12 -176.1(2) . . . . ?
N1 C1 C2 C3 -9.5(4) . . . . ?
C12 C1 C2 C3 171.5(3) . . . . ?
N1 C1 C2 C15 166.4(2) . . . . ?
C12 C1 C2 C15 -12.5(4) . . . . ?
C1 C2 C3 C4 -4.5(4) . . . . ?
C15 C2 C3 C4 179.5(2) . . . . ?
C6 N3 C4 N2 57.9(3) . . . . ?
C6 N3 C4 C3 -63.7(3) . . . . ?
C6 N3 C4 C5 -179.7(2) . . . . ?
N1 N2 C4 N3 -147.6(2) . . . . ?
C13 N2 C4 N3 36.3(3) . . . . ?
N1 N2 C4 C3 -24.6(3) . . . . ?
C13 N2 C4 C3 159.3(2) . . . . ?
N1 N2 C4 C5 91.8(3) . . . . ?
C13 N2 C4 C5 -84.3(3) . . . . ?
C2 C3 C4 N3 144.7(2) . . . . ?
C2 C3 C4 N2 19.3(3) . . . . ?
C2 C3 C4 C5 -99.2(3) . . . . ?
N3 C4 C5 F1 -53.3(3) . . . . ?
N2 C4 C5 F1 71.6(3) . . . . ?
C3 C4 C5 F1 -171.5(2) . . . . ?
N3 C4 C5 F2 69.0(3) . . . . ?
N2 C4 C5 F2 -166.1(2) . . . . ?
C3 C4 C5 F2 -49.2(3) . . . . ?
N3 C4 C5 F3 -173.3(2) . . . . ?
N2 C4 C5 F3 -48.4(3) . . . . ?
C3 C4 C5 F3 68.5(3) . . . . ?
C4 N3 C6 C11 5.2(4) . . . . ?
C4 N3 C6 C7 -175.4(2) . . . . ?
C11 C6 C7 C8 -0.5(4) . . . . ?
N3 C6 C7 C8 -179.9(2) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C9 N4 178.7(2) . . . . ?
O4 N4 C9 C10 15.8(4) . . . . ?
O3 N4 C9 C10 -163.9(2) . . . . ?
O4 N4 C9 C8 -164.0(2) . . . . ?
O3 N4 C9 C8 16.2(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
N4 C9 C10 C11 179.8(2) . . . . ?
C9 C10 C11 C6 1.5(4) . . . . ?
N3 C6 C11 C10 178.3(2) . . . . ?
C7 C6 C11 C10 -1.0(4) . . . . ?
C14 O2 C13 O1 0.7(5) . . . . ?
C14 O2 C13 N2 179.8(3) . . . . ?
N1 N2 C13 O1 -162.9(3) . . . . ?
C4 N2 C13 O1 13.5(4) . . . . ?
N1 N2 C13 O2 18.0(3) . . . . ?
C4 N2 C13 O2 -165.6(2) . . . . ?
C16 O6 C15 O5 5.2(5) . . . . ?
C16 O6 C15 C2 -177.2(2) . . . . ?
C3 C2 C15 O5 173.7(3) . . . . ?
C1 C2 C15 O5 -2.3(4) . . . . ?
C3 C2 C15 O6 -3.9(3) . . . . ?
C1 C2 C15 O6 -179.8(2) . . . . ?
C15 O6 C16 C17 -168.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14C O4 0.96 2.54 3.275(4) 133.8 1_545
C11 H11 N2 0.93 2.64 3.130(4) 113.3 .
C11 H11 O5 0.93 2.48 3.135(3) 127.7 2_667
C3 H3A O3 0.93 2.42 3.306(3) 159.0 2_666
N3 H3 O1 0.86 2.31 3.052(3) 145.3 2_656

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-4



