# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dd19225_0m
_database_code_depnum_ccdc_archive 'CCDC 2064768'
loop_
_audit_author_name
_audit_author_address
'Kai Guo'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H17 Cl N2 O6'
_chemical_formula_weight         428.82

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'
Cl Cl 0.1484 0.1585 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.8416(15)
_cell_length_b                   32.8416(15)
_cell_length_c                   9.7790(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9134.3(10)
_cell_formula_units_Z            18
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5772
_cell_measurement_theta_min      4.405
_cell_measurement_theta_max      54.827

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             3996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.229
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4538
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(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            16997
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4662
_reflns_number_gt                3398
_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)+(0.0727P)²+7.2360P] 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     SHELXL
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4662
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
Cl1 Cl 0.99261(2) 0.69427(2) 0.48336(7) 0.0600(2) Uani 1 1 d . . . . .
O1 O 0.72266(5) 0.45519(6) 0.73076(17) 0.0450(4) Uani 1 1 d . . . . .
O2 O 0.71426(4) 0.49706(5) 0.46910(14) 0.0338(3) Uani 1 1 d . . . . .
O3 O 0.75573(6) 0.59682(6) 0.33428(17) 0.0513(5) Uani 1 1 d . . . . .
O4 O 0.77389(6) 0.58818(6) 0.12179(17) 0.0532(5) Uani 1 1 d . . . . .
O5 O 0.69440(5) 0.49102(6) 0.14629(19) 0.0511(5) Uani 1 1 d . . . . .
O6 O 0.73623(6) 0.45578(5) 0.18457(19) 0.0496(5) Uani 1 1 d . . . . .
N1 N 0.66205(7) 0.46938(7) 0.7740(2) 0.0401(5) Uani 1 1 d . . . . .
N2 N 0.76248(6) 0.55358(6) 0.62829(17) 0.0323(4) Uani 1 1 d . . . . .
C1 C 0.64611(7) 0.49895(7) 0.7218(2) 0.0338(5) Uani 1 1 d . . . . .
C2 C 0.60677(7) 0.50115(8) 0.7593(2) 0.0392(5) Uani 1 1 d . . . . .
H2 H 0.5862 0.4815 0.8291 0.047 Uiso 1 1 calc R U . . .
C3 C 0.59853(8) 0.53326(8) 0.6909(2) 0.0416(5) Uani 1 1 d . . . . .
H3 H 0.5716 0.5355 0.7140 0.050 Uiso 1 1 calc R U . . .
C4 C 0.62842(8) 0.56216(8) 0.5898(2) 0.0405(5) Uani 1 1 d . . . . .
H4 H 0.6219 0.5839 0.5447 0.049 Uiso 1 1 calc R U . . .
C5 C 0.66821(7) 0.55955(7) 0.5538(2) 0.0357(5) Uani 1 1 d . . . . .
H5 H 0.6891 0.5795 0.4849 0.043 Uiso 1 1 calc R U . . .
C6 C 0.67657(7) 0.52756(7) 0.6199(2) 0.0310(4) Uani 1 1 d . . . . .
C7 C 0.71472(7) 0.51561(7) 0.6022(2) 0.0314(4) Uani 1 1 d . . . . .
C8 C 0.70118(7) 0.47613(7) 0.7106(2) 0.0357(5) Uani 1 1 d . . . . .
C9 C 0.76186(6) 0.51586(7) 0.4260(2) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.7708 0.4910 0.4347 0.035 Uiso 1 1 calc R U . . .
C10 C 0.78850(6) 0.55362(7) 0.53173(19) 0.0281(4) Uani 1 1 d . . . . .
C11 C 0.83928(6) 0.58696(7) 0.52461(19) 0.0284(4) Uani 1 1 d . . . . .
C12 C 0.86907(7) 0.57696(7) 0.4499(2) 0.0331(5) Uani 1 1 d . . . . .
H12 H 0.8568 0.5475 0.4047 0.040 Uiso 1 1 calc R U . . .
C13 C 0.91667(7) 0.60962(8) 0.4404(2) 0.0363(5) Uani 1 1 d . . . . .
H13 H 0.9371 0.6025 0.3899 0.044 Uiso 1 1 calc R U . . .
C14 C 0.93398(7) 0.65233(7) 0.5050(2) 0.0356(5) Uani 1 1 d . . . . .
C15 C 0.90546(7) 0.66248(7) 0.5840(2) 0.0395(5) Uani 1 1 d . . . . .
H15 H 0.9181 0.6916 0.6309 0.047 Uiso 1 1 calc R U . . .
C16 C 0.85820(7) 0.62956(7) 0.5938(2) 0.0358(5) Uani 1 1 d . . . . .
H16 H 0.8383 0.6361 0.6487 0.043 Uiso 1 1 calc R U . . .
C17 C 0.76659(7) 0.53123(7) 0.2755(2) 0.0293(4) Uani 1 1 d . . . . .
H17 H 0.7976 0.5367 0.2407 0.035 Uiso 1 1 calc R U . . .
C18 C 0.76421(7) 0.57576(7) 0.2511(2) 0.0337(5) Uani 1 1 d . . . . .
C19 C 0.77006(12) 0.62811(11) 0.0784(3) 0.0742(9) Uani 1 1 d . . . . .
H19A H 0.7820 0.6367 -0.0152 0.111 Uiso 1 1 calc R U . . .
H19B H 0.7886 0.6547 0.1396 0.111 Uiso 1 1 calc R U . . .
H19C H 0.7370 0.6200 0.0812 0.111 Uiso 1 1 calc R U . . .
C20 C 0.72796(7) 0.49116(7) 0.1939(2) 0.0339(5) Uani 1 1 d . . . . .
C21 C 0.70047(10) 0.41449(9) 0.1138(4) 0.0687(9) Uani 1 1 d . . . . .
H21A H 0.6977 0.4228 0.0194 0.103 Uiso 1 1 calc R U . . .
H21B H 0.6702 0.4027 0.1606 0.103 Uiso 1 1 calc R U . . .
H21C H 0.7093 0.3901 0.1136 0.103 Uiso 1 1 calc R U . . .
H1 H 0.6469(9) 0.4487(9) 0.830(3) 0.046(7) Uiso 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
Cl1 C14 1.731(2) . ?
O1 C8 1.223(2) . ?
O2 C9 1.427(2) . ?
O2 C7 1.434(2) . ?
O3 C18 1.187(3) . ?
O4 C18 1.318(2) . ?
O4 C19 1.442(3) . ?
O5 C20 1.194(2) . ?
O6 C20 1.322(2) . ?
O6 C21 1.451(3) . ?
N1 C8 1.342(3) . ?
N1 C1 1.409(3) . ?
N1 H1 0.82(3) . ?
N2 C10 1.273(2) . ?
N2 C7 1.457(2) . ?
C1 C2 1.379(3) . ?
C1 C6 1.392(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.498(3) . ?
C7 C8 1.557(3) . ?
C9 C10 1.512(3) . ?
C9 C17 1.539(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.469(3) . ?
C11 C12 1.386(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.519(3) . ?
C17 C18 1.522(3) . ?
C17 H17 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C9 O2 C7 107.92(14) . . ?
C18 O4 C19 116.5(2) . . ?
C20 O6 C21 115.38(18) . . ?
C8 N1 C1 111.97(18) . . ?
C8 N1 H1 125.4(18) . . ?
C1 N1 H1 122.3(18) . . ?
C10 N2 C7 107.80(16) . . ?
C2 C1 C6 122.1(2) . . ?
C2 C1 N1 128.3(2) . . ?
C6 C1 N1 109.58(18) . . ?
C1 C2 C3 117.1(2) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 120.16(19) . . ?
C5 C6 C7 131.25(18) . . ?
C1 C6 C7 108.58(17) . . ?
O2 C7 N2 107.50(15) . . ?
O2 C7 C6 112.55(15) . . ?
N2 C7 C6 116.02(17) . . ?
O2 C7 C8 109.03(16) . . ?
N2 C7 C8 109.28(15) . . ?
C6 C7 C8 102.21(16) . . ?
O1 C8 N1 127.4(2) . . ?
O1 C8 C7 124.99(19) . . ?
N1 C8 C7 107.64(17) . . ?
O2 C9 C10 102.26(15) . . ?
O2 C9 C17 109.48(15) . . ?
C10 C9 C17 117.57(16) . . ?
O2 C9 H9 109.1 . . ?
C10 C9 H9 109.1 . . ?
C17 C9 H9 109.1 . . ?
N2 C10 C11 123.18(18) . . ?
N2 C10 C9 113.15(16) . . ?
C11 C10 C9 123.67(17) . . ?
C12 C11 C16 118.82(18) . . ?
C12 C11 C10 121.41(17) . . ?
C16 C11 C10 119.77(17) . . ?
C11 C12 C13 120.53(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.28(19) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.32(18) . . ?
C13 C14 Cl1 118.93(16) . . ?
C15 C14 Cl1 119.74(16) . . ?
C14 C15 C16 118.91(19) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C11 121.03(19) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C20 C17 C18 109.17(16) . . ?
C20 C17 C9 108.32(16) . . ?
C18 C17 C9 114.83(16) . . ?
C20 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C9 C17 H17 108.1 . . ?
O3 C18 O4 124.6(2) . . ?
O3 C18 C17 126.30(19) . . ?
O4 C18 C17 109.11(18) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 O6 124.4(2) . . ?
O5 C20 C17 125.26(19) . . ?
O6 C20 C17 110.37(16) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C8 N1 C1 C2 178.4(2) . . . . ?
C8 N1 C1 C6 -1.1(3) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
N1 C1 C2 C3 -179.4(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C7 178.2(2) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
N1 C1 C6 C5 -179.91(19) . . . . ?
C2 C1 C6 C7 -178.67(19) . . . . ?
N1 C1 C6 C7 0.9(2) . . . . ?
C9 O2 C7 N2 11.85(19) . . . . ?
C9 O2 C7 C6 140.82(16) . . . . ?
C9 O2 C7 C8 -106.51(17) . . . . ?
C10 N2 C7 O2 -7.6(2) . . . . ?
C10 N2 C7 C6 -134.53(18) . . . . ?
C10 N2 C7 C8 110.63(18) . . . . ?
C5 C6 C7 O2 -62.7(3) . . . . ?
C1 C6 C7 O2 116.44(18) . . . . ?
C5 C6 C7 N2 61.7(3) . . . . ?
C1 C6 C7 N2 -119.16(19) . . . . ?
C5 C6 C7 C8 -179.5(2) . . . . ?
C1 C6 C7 C8 -0.4(2) . . . . ?
C1 N1 C8 O1 -178.3(2) . . . . ?
C1 N1 C8 C7 0.8(2) . . . . ?
O2 C7 C8 O1 59.5(3) . . . . ?
N2 C7 C8 O1 -57.7(3) . . . . ?
C6 C7 C8 O1 178.8(2) . . . . ?
O2 C7 C8 N1 -119.57(18) . . . . ?
N2 C7 C8 N1 123.20(19) . . . . ?
C6 C7 C8 N1 -0.3(2) . . . . ?
C7 O2 C9 C10 -10.90(18) . . . . ?
C7 O2 C9 C17 -136.30(16) . . . . ?
C7 N2 C10 C11 -179.32(17) . . . . ?
C7 N2 C10 C9 0.5(2) . . . . ?
O2 C9 C10 N2 6.7(2) . . . . ?
C17 C9 C10 N2 126.56(18) . . . . ?
O2 C9 C10 C11 -173.54(16) . . . . ?
C17 C9 C10 C11 -53.6(2) . . . . ?
N2 C10 C11 C12 157.3(2) . . . . ?
C9 C10 C11 C12 -22.5(3) . . . . ?
N2 C10 C11 C16 -22.8(3) . . . . ?
C9 C10 C11 C16 157.42(19) . . . . ?
C16 C11 C12 C13 -2.2(3) . . . . ?
C10 C11 C12 C13 177.68(18) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 3.1(3) . . . . ?
C12 C13 C14 Cl1 -175.81(16) . . . . ?
C13 C14 C15 C16 -2.4(3) . . . . ?
Cl1 C14 C15 C16 176.42(17) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 2.9(3) . . . . ?
C10 C11 C16 C15 -177.05(19) . . . . ?
O2 C9 C17 C20 -49.3(2) . . . . ?
C10 C9 C17 C20 -165.28(16) . . . . ?
O2 C9 C17 C18 73.0(2) . . . . ?
C10 C9 C17 C18 -43.0(2) . . . . ?
C19 O4 C18 O3 -5.1(4) . . . . ?
C19 O4 C18 C17 175.9(2) . . . . ?
C20 C17 C18 O3 115.9(2) . . . . ?
C9 C17 C18 O3 -5.9(3) . . . . ?
C20 C17 C18 O4 -65.1(2) . . . . ?
C9 C17 C18 O4 173.03(17) . . . . ?
C21 O6 C20 O5 -1.6(4) . . . . ?
C21 O6 C20 C17 177.4(2) . . . . ?
C18 C17 C20 O5 -17.0(3) . . . . ?
C9 C17 C20 O5 108.7(2) . . . . ?
C18 C17 C20 O6 164.02(17) . . . . ?
C9 C17 C20 O6 -70.3(2) . . . . ?

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
N1 H1 O1 0.82(3) 2.05(3) 2.860(2) 168(3) 18_546
C9 H9 O5 1.00 2.50 3.404(3) 151.0 17
C2 H2 N2 0.95 2.60 3.538(3) 170.7 18_546
N1 H1 O1 0.82(3) 2.05(3) 2.860(2) 168(3) 18_546
C9 H9 O5 1.00 2.50 3.404(3) 151.0 17
C2 H2 N2 0.95 2.60 3.538(3) 170.7 18_546
C2 H2 N2 0.95 2.60 3.538(3) 170.7 18_546
C9 H9 O5 1.00 2.50 3.404(3) 151.0 17
N1 H1 O1 0.82(3) 2.05(3) 2.860(2) 168(3) 18_546

_refine_diff_density_max         1.040
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

