# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1963611'
loop_
_audit_author_name
_audit_author_address
'Qing Chen'
;Guangxi University of Chinese Medicine
China
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H19 F3 N2 O6'
_chemical_formula_weight         416.35
_chemical_absolute_configuration syn
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   8.80560(10)
_cell_length_b                   8.83160(10)
_cell_length_c                   24.7208(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1922.48(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15832
_cell_measurement_theta_min      5.0050
_cell_measurement_theta_max      75.8940

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_T_max  0.8978
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19227
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         7.10
_diffrn_reflns_theta_max         75.96
_reflns_number_total             3936
_reflns_number_gt                3889
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.4747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0106(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(12)
_refine_ls_number_reflns         3936
_refine_ls_number_parameters     318
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.55585(11) -0.73702(13) -0.23022(4) 0.0378(3) Uani 1 1 d . . .
O6 O -0.32525(13) -0.80129(12) -0.39777(4) 0.0267(2) Uani 1 1 d . . .
O1 O -0.16552(15) -0.99858(14) -0.31961(5) 0.0371(3) Uani 1 1 d . . .
F3 F -0.38378(14) -0.90821(13) -0.23355(4) 0.0412(3) Uani 1 1 d . . .
F2 F -0.32035(14) -0.67352(14) -0.23188(4) 0.0462(3) Uani 1 1 d . . .
N6 N -0.50447(14) -0.89307(15) -0.33614(5) 0.0246(3) Uani 1 1 d . . .
H6 H -0.5604 -0.9616 -0.3197 0.030 Uiso 1 1 calc R . .
N7 N -0.02650(15) -0.77812(18) -0.31326(6) 0.0312(3) Uani 1 1 d . . .
C10 C -0.42122(18) -0.7712(2) -0.25192(7) 0.0295(3) Uani 1 1 d . . .
C7 C -0.27684(17) -0.75317(17) -0.34494(6) 0.0247(3) Uani 1 1 d . . .
C9 C -0.42803(16) -0.76183(17) -0.31299(6) 0.0244(3) Uani 1 1 d . . .
H10 H -0.4892 -0.6702 -0.3226 0.029 Uiso 1 1 calc R . .
C8 C -0.15210(17) -0.86181(19) -0.32422(6) 0.0278(3) Uani 1 1 d . . .
O4 O -0.5940(2) -0.6536(2) -0.42093(7) 0.0575(4) Uani 1 1 d . B .
C6 C -0.19689(18) -0.60331(18) -0.34646(6) 0.0279(3) Uani 1 1 d . . .
C1 C -0.2470(2) -0.46194(18) -0.36203(7) 0.0355(4) Uani 1 1 d . . .
H1 H -0.3471 -0.4471 -0.3754 0.043 Uiso 1 1 calc R . .
C16 C -0.5920(2) -0.7893(3) -0.41994(7) 0.0413(4) Uani 1 1 d . . .
C12 C 0.1178(2) -0.8404(3) -0.29561(8) 0.0458(5) Uani 1 1 d . . .
H12A H 0.1061 -0.9489 -0.2884 0.069 Uiso 1 1 calc R . .
H12B H 0.1507 -0.7889 -0.2625 0.069 Uiso 1 1 calc R . .
H12C H 0.1940 -0.8256 -0.3240 0.069 Uiso 1 1 calc R . .
C13 C -0.4470(2) -1.0401(2) -0.41768(8) 0.0389(4) Uani 1 1 d . . .
C11 C -0.46571(17) -0.88275(19) -0.39276(6) 0.0266(3) Uani 1 1 d . A .
C2 C -0.1449(3) -0.3409(2) -0.35747(8) 0.0452(5) Uani 1 1 d . . .
H2 H -0.1763 -0.2420 -0.3677 0.054 Uiso 1 1 calc R . .
C3 C -0.0006(3) -0.3632(3) -0.33852(9) 0.0509(6) Uani 1 1 d . . .
H3 H 0.0662 -0.2790 -0.3360 0.061 Uiso 1 1 calc R . .
C4 C 0.0517(2) -0.5061(2) -0.32265(8) 0.0439(5) Uani 1 1 d . . .
H4 H 0.1520 -0.5209 -0.3096 0.053 Uiso 1 1 calc R . .
C5 C -0.04996(19) -0.6244(2) -0.32699(7) 0.0312(3) Uani 1 1 d . . .
O2 O -0.46726(17) -1.15541(15) -0.39343(6) 0.0462(4) Uani 1 1 d . A .
O3A O -0.3739(5) -1.0472(4) -0.46226(14) 0.0399(7) Uani 0.50 1 d PD A 1
O3B O -0.4318(4) -1.0054(4) -0.47384(13) 0.0347(7) Uani 0.50 1 d PD A 2
C14A C -0.3395(7) -1.1933(5) -0.4866(2) 0.0552(12) Uani 0.50 1 d PD A 1
H14A H -0.4306 -1.2590 -0.4857 0.066 Uiso 0.50 1 calc PR A 1
H14B H -0.2574 -1.2441 -0.4661 0.066 Uiso 0.50 1 calc PR A 1
C14B C -0.4169(5) -1.1369(6) -0.50858(19) 0.0513(11) Uani 0.50 1 d PD A 2
H14C H -0.4623 -1.1150 -0.5444 0.062 Uiso 0.50 1 calc PR A 2
H14D H -0.4721 -1.2235 -0.4925 0.062 Uiso 0.50 1 calc PR A 2
C15A C -0.2905(7) -1.1672(7) -0.5439(2) 0.0572(14) Uani 0.50 1 d PD A 1
H15A H -0.2911 -1.2636 -0.5635 0.086 Uiso 0.50 1 calc PR A 1
H15B H -0.1878 -1.1246 -0.5442 0.086 Uiso 0.50 1 calc PR A 1
H15C H -0.3607 -1.0963 -0.5613 0.086 Uiso 0.50 1 calc PR A 1
C15B C -0.2525(7) -1.1768(5) -0.5153(3) 0.0597(14) Uani 0.50 1 d PD A 2
H15D H -0.2439 -1.2727 -0.5350 0.089 Uiso 0.50 1 calc PR A 2
H15E H -0.2052 -1.1872 -0.4796 0.089 Uiso 0.50 1 calc PR A 2
H15F H -0.2011 -1.0966 -0.5357 0.089 Uiso 0.50 1 calc PR A 2
O5A O -0.7095(4) -0.8612(4) -0.43178(14) 0.0268(7) Uani 0.50 1 d PD B 1
O5B O -0.6823(5) -0.9068(6) -0.4472(2) 0.0571(12) Uani 0.50 1 d PD B 2
C17A C -0.8448(3) -0.7891(4) -0.45079(12) 0.0233(6) Uani 0.50 1 d PD B 1
H17C H -0.8269 -0.7401 -0.4862 0.028 Uiso 0.50 1 calc PR B 1
H17D H -0.8796 -0.7113 -0.4247 0.028 Uiso 0.50 1 calc PR B 1
C17B C -0.8103(7) -0.8573(11) -0.4784(3) 0.094(3) Uani 0.50 1 d PD B 2
H17A H -0.8146 -0.9161 -0.5124 0.112 Uiso 0.50 1 calc PR B 2
H17B H -0.7966 -0.7493 -0.4880 0.112 Uiso 0.50 1 calc PR B 2
C18A C -0.9606(6) -0.9142(10) -0.4559(4) 0.0457(18) Uani 0.50 1 d PD B 1
H18A H -1.0569 -0.8719 -0.4689 0.069 Uiso 0.50 1 calc PR B 1
H18B H -0.9764 -0.9616 -0.4205 0.069 Uiso 0.50 1 calc PR B 1
H18C H -0.9239 -0.9902 -0.4817 0.069 Uiso 0.50 1 calc PR B 1
C18B C -0.9555(11) -0.8753(16) -0.4491(4) 0.104(5) Uani 0.50 1 d PD B 2
H18D H -1.0397 -0.8457 -0.4727 0.156 Uiso 0.50 1 calc PR B 2
H18E H -0.9552 -0.8109 -0.4168 0.156 Uiso 0.50 1 calc PR B 2
H18F H -0.9680 -0.9814 -0.4383 0.156 Uiso 0.50 1 calc PR B 2


_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 C10 1.3358(18) . ?
O6 C7 1.4378(18) . ?
O6 C11 1.4362(18) . ?
O1 C8 1.219(2) . ?
F3 C10 1.334(2) . ?
F2 C10 1.3339(19) . ?
N6 C11 1.4436(19) . ?
N6 C9 1.457(2) . ?
N6 H6 0.8800 . ?
N7 C8 1.358(2) . ?
N7 C5 1.415(2) . ?
N7 C12 1.452(2) . ?
C10 C9 1.513(2) . ?
C7 C6 1.500(2) . ?
C7 C8 1.546(2) . ?
C7 C9 1.550(2) . ?
C9 H10 1.0000 . ?
O4 C16 1.199(3) . ?
C6 C1 1.379(2) . ?
C6 C5 1.393(2) . ?
C1 C2 1.401(3) . ?
C1 H1 0.9500 . ?
C16 O5A 1.249(4) . ?
C16 O5B 1.470(5) . ?
C16 C11 1.539(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O2 1.195(3) . ?
C13 O3A 1.278(4) . ?
C13 O3B 1.428(4) . ?
C13 C11 1.529(2) . ?
C2 C3 1.368(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
O3A C14A 1.455(5) . ?
O3B C14B 1.450(4) . ?
C14A C15A 1.499(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14B C15B 1.499(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
O5A C17A 1.430(4) . ?
O5B C17B 1.433(6) . ?
C17A C18A 1.509(6) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17B C18B 1.478(8) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 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
C7 O6 C11 108.97(11) . . ?
C11 N6 C9 102.79(12) . . ?
C11 N6 H6 128.6 . . ?
C9 N6 H6 128.6 . . ?
C8 N7 C5 110.83(14) . . ?
C8 N7 C12 124.52(16) . . ?
C5 N7 C12 124.31(16) . . ?
F3 C10 F2 107.20(13) . . ?
F3 C10 F1 106.73(14) . . ?
F2 C10 F1 107.19(13) . . ?
F3 C10 C9 113.54(13) . . ?
F2 C10 C9 111.19(13) . . ?
F1 C10 C9 110.68(13) . . ?
O6 C7 C6 112.17(12) . . ?
O6 C7 C8 109.16(12) . . ?
C6 C7 C8 102.86(12) . . ?
O6 C7 C9 101.16(11) . . ?
C6 C7 C9 117.36(12) . . ?
C8 C7 C9 114.26(12) . . ?
N6 C9 C10 111.49(13) . . ?
N6 C9 C7 103.64(11) . . ?
C10 C9 C7 118.50(13) . . ?
N6 C9 H10 107.6 . . ?
C10 C9 H10 107.6 . . ?
C7 C9 H10 107.6 . . ?
O1 C8 N7 126.85(16) . . ?
O1 C8 C7 125.25(15) . . ?
N7 C8 C7 107.89(13) . . ?
C1 C6 C5 120.97(16) . . ?
C1 C6 C7 130.98(16) . . ?
C5 C6 C7 108.04(14) . . ?
C6 C1 C2 117.57(19) . . ?
C6 C1 H1 121.2 . . ?
C2 C1 H1 121.2 . . ?
O4 C16 O5A 119.4(2) . . ?
O4 C16 O5B 133.5(2) . . ?
O5A C16 O5B 23.9(2) . . ?
O4 C16 C11 123.73(19) . . ?
O5A C16 C11 115.4(2) . . ?
O5B C16 C11 102.3(2) . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O3A 117.8(2) . . ?
O2 C13 O3B 133.2(2) . . ?
O3A C13 O3B 28.94(17) . . ?
O2 C13 C11 123.80(16) . . ?
O3A C13 C11 116.5(2) . . ?
O3B C13 C11 101.92(19) . . ?
O6 C11 N6 108.59(12) . . ?
O6 C11 C13 109.14(13) . . ?
N6 C11 C13 111.02(14) . . ?
O6 C11 C16 108.43(13) . . ?
N6 C11 C16 106.64(13) . . ?
C13 C11 C16 112.90(15) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 122.08(18) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 116.57(19) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C4 C5 C6 121.90(18) . . ?
C4 C5 N7 127.82(17) . . ?
C6 C5 N7 110.28(14) . . ?
C13 O3A C14A 120.3(3) . . ?
C13 O3B C14B 114.4(3) . . ?
O3A C14A C15A 108.3(4) . . ?
O3A C14A H14A 110.0 . . ?
C15A C14A H14A 110.0 . . ?
O3A C14A H14B 110.0 . . ?
C15A C14A H14B 110.0 . . ?
H14A C14A H14B 108.4 . . ?
O3B C14B C15B 110.0(4) . . ?
O3B C14B H14C 109.7 . . ?
C15B C14B H14C 109.7 . . ?
O3B C14B H14D 109.7 . . ?
C15B C14B H14D 109.7 . . ?
H14C C14B H14D 108.2 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C16 O5A C17A 122.7(3) . . ?
C17B O5B C16 117.2(6) . . ?
O5A C17A C18A 105.3(4) . . ?
O5A C17A H17C 110.7 . . ?
C18A C17A H17C 110.7 . . ?
O5A C17A H17D 110.7 . . ?
C18A C17A H17D 110.7 . . ?
H17C C17A H17D 108.8 . . ?
O5B C17B C18B 112.6(6) . . ?
O5B C17B H17A 109.1 . . ?
C18B C17B H17A 109.1 . . ?
O5B C17B H17B 109.1 . . ?
C18B C17B H17B 109.1 . . ?
H17A C17B H17B 107.8 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 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
C11 O6 C7 C6 -145.98(13) . . . . ?
C11 O6 C7 C8 100.70(14) . . . . ?
C11 O6 C7 C9 -20.09(14) . . . . ?
C11 N6 C9 C10 -165.99(12) . . . . ?
C11 N6 C9 C7 -37.43(14) . . . . ?
F3 C10 C9 N6 43.39(18) . . . . ?
F2 C10 C9 N6 164.38(13) . . . . ?
F1 C10 C9 N6 -76.61(16) . . . . ?
F3 C10 C9 C7 -76.75(18) . . . . ?
F2 C10 C9 C7 44.23(19) . . . . ?
F1 C10 C9 C7 163.25(13) . . . . ?
O6 C7 C9 N6 35.70(14) . . . . ?
C6 C7 C9 N6 158.05(13) . . . . ?
C8 C7 C9 N6 -81.42(14) . . . . ?
O6 C7 C9 C10 159.81(13) . . . . ?
C6 C7 C9 C10 -77.84(18) . . . . ?
C8 C7 C9 C10 42.69(18) . . . . ?
C5 N7 C8 O1 175.94(16) . . . . ?
C12 N7 C8 O1 2.4(3) . . . . ?
C5 N7 C8 C7 -3.02(18) . . . . ?
C12 N7 C8 C7 -176.58(15) . . . . ?
O6 C7 C8 O1 -56.5(2) . . . . ?
C6 C7 C8 O1 -175.75(16) . . . . ?
C9 C7 C8 O1 55.9(2) . . . . ?
O6 C7 C8 N7 122.50(13) . . . . ?
C6 C7 C8 N7 3.23(16) . . . . ?
C9 C7 C8 N7 -125.08(14) . . . . ?
O6 C7 C6 C1 62.0(2) . . . . ?
C8 C7 C6 C1 179.16(16) . . . . ?
C9 C7 C6 C1 -54.5(2) . . . . ?
O6 C7 C6 C5 -119.45(14) . . . . ?
C8 C7 C6 C5 -2.29(16) . . . . ?
C9 C7 C6 C5 124.05(14) . . . . ?
C5 C6 C1 C2 -0.1(2) . . . . ?
C7 C6 C1 C2 178.34(16) . . . . ?
C7 O6 C11 N6 -2.57(16) . . . . ?
C7 O6 C11 C13 -123.72(13) . . . . ?
C7 O6 C11 C16 112.93(14) . . . . ?
C9 N6 C11 O6 25.71(15) . . . . ?
C9 N6 C11 C13 145.69(13) . . . . ?
C9 N6 C11 C16 -90.95(15) . . . . ?
O2 C13 C11 O6 122.0(2) . . . . ?
O3A C13 C11 O6 -41.8(3) . . . . ?
O3B C13 C11 O6 -68.4(2) . . . . ?
O2 C13 C11 N6 2.4(3) . . . . ?
O3A C13 C11 N6 -161.5(3) . . . . ?
O3B C13 C11 N6 171.91(18) . . . . ?
O2 C13 C11 C16 -117.3(2) . . . . ?
O3A C13 C11 C16 78.8(3) . . . . ?
O3B C13 C11 C16 52.2(2) . . . . ?
O4 C16 C11 O6 -32.5(2) . . . . ?
O5A C16 C11 O6 161.4(2) . . . . ?
O5B C16 C11 O6 140.2(2) . . . . ?
O4 C16 C11 N6 84.3(2) . . . . ?
O5A C16 C11 N6 -81.8(2) . . . . ?
O5B C16 C11 N6 -103.0(2) . . . . ?
O4 C16 C11 C13 -153.54(19) . . . . ?
O5A C16 C11 C13 40.4(2) . . . . ?
O5B C16 C11 C13 19.2(3) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 N7 -179.27(16) . . . . ?
C1 C6 C5 C4 -0.3(2) . . . . ?
C7 C6 C5 C4 -179.05(15) . . . . ?
C1 C6 C5 N7 179.38(14) . . . . ?
C7 C6 C5 N7 0.66(17) . . . . ?
C8 N7 C5 C4 -178.74(17) . . . . ?
C12 N7 C5 C4 -5.2(3) . . . . ?
C8 N7 C5 C6 1.56(19) . . . . ?
C12 N7 C5 C6 175.14(16) . . . . ?
O2 C13 O3A C14A 10.0(6) . . . . ?
O3B C13 O3A C14A -120.3(7) . . . . ?
C11 C13 O3A C14A 174.8(4) . . . . ?
O2 C13 O3B C14B -10.0(5) . . . . ?
O3A C13 O3B C14B 57.8(5) . . . . ?
C11 C13 O3B C14B -178.1(3) . . . . ?
C13 O3A C14A C15A 165.7(4) . . . . ?
C13 O3B C14B C15B -90.5(5) . . . . ?
O4 C16 O5A C17A 5.1(4) . . . . ?
O5B C16 O5A C17A -127.5(9) . . . . ?
C11 C16 O5A C17A 171.8(3) . . . . ?
O4 C16 O5B C17B -6.8(7) . . . . ?
O5A C16 O5B C17B 55.4(8) . . . . ?
C11 C16 O5B C17B -178.4(5) . . . . ?
C16 O5A C17A C18A -175.7(4) . . . . ?
C16 O5B C17B C18B -100.1(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        75.96
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.040
