# 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_2J11262_0m
_database_code_depnum_ccdc_archive 'CCDC 2267051'
loop_
_audit_author_name
_audit_author_address
'Weijun Yao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2023-08-30 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         ?
_chemical_formula_sum            'C22 H22 Br N2 O5'
_chemical_formula_weight         474.32

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   26.095(4)
_cell_length_b                   9.3443(13)
_cell_length_c                   21.347(3)
_cell_angle_alpha                90
_cell_angle_beta                 125.058(2)
_cell_angle_gamma                90
_cell_volume                     4260.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4825
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1944
_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    1.965
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.770
_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      296(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            19336
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4870
_reflns_number_gt                3493
_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       ?
_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)+(0.0600P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4870
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Br1 Br 0.07276(2) 0.30012(3) 0.36504(2) 0.05628(12) Uani 1 1 d . . . . .
O1 O 0.33462(8) 0.35740(18) 0.43287(9) 0.0441(4) Uani 1 1 d . . . . .
O2 O 0.35073(11) 0.21664(19) 0.36211(13) 0.0693(6) Uani 1 1 d . . . . .
O3 O 0.38655(9) 0.6559(2) 0.56344(10) 0.0536(5) Uani 1 1 d . . . . .
O4 O 0.46111(8) 0.50609(19) 0.58322(10) 0.0503(4) Uani 1 1 d . . . . .
O5 O 0.25973(7) 0.51225(17) 0.27297(9) 0.0413(4) Uani 1 1 d . . . . .
O6 O 0.25599(8) 0.88785(17) 0.40625(9) 0.0441(4) Uani 1 1 d . . . . .
N1 N 0.24606(8) 0.68532(18) 0.33864(10) 0.0314(4) Uani 1 1 d . . . . .
C1 C 0.12136(11) 0.4368(2) 0.35480(13) 0.0386(5) Uani 1 1 d . . . . .
C2 C 0.10908(11) 0.4621(3) 0.28351(13) 0.0410(5) Uani 1 1 d . . . . .
H2 H 0.074584 0.420161 0.240081 0.049 Uiso 1 1 calc R U . . .
C3 C 0.14860(11) 0.5505(3) 0.27737(12) 0.0388(5) Uani 1 1 d . . . . .
H3 H 0.140373 0.569881 0.229662 0.047 Uiso 1 1 calc R U . . .
C4 C 0.20054(10) 0.6100(2) 0.34289(12) 0.0323(5) Uani 1 1 d . . . . .
C5 C 0.21062(11) 0.5889(2) 0.41355(12) 0.0387(5) Uani 1 1 d . . . . .
H5 H 0.244408 0.632758 0.456940 0.046 Uiso 1 1 calc R U . . .
C6 C 0.17078(11) 0.5035(3) 0.41946(13) 0.0425(6) Uani 1 1 d . . . . .
H6 H 0.176986 0.490496 0.466564 0.051 Uiso 1 1 calc R U . . .
C7 C 0.27369(10) 0.6271(2) 0.30458(11) 0.0309(5) Uani 1 1 d . . . . .
C8 C 0.32304(10) 0.7305(2) 0.31577(12) 0.0327(5) Uani 1 1 d . . . . .
H8 H 0.307693 0.779644 0.267447 0.039 Uiso 1 1 calc R U . . .
C9 C 0.33059(10) 0.8387(2) 0.37468(12) 0.0319(5) Uani 1 1 d . . . . .
H9 H 0.330637 0.936746 0.358372 0.038 Uiso 1 1 calc R U . . .
C10 C 0.27422(10) 0.8144(2) 0.37664(12) 0.0328(5) Uani 1 1 d . . . . .
C11 C 0.38477(11) 0.6512(2) 0.34379(12) 0.0362(5) Uani 1 1 d . . . . .
H11 H 0.416155 0.725501 0.357794 0.043 Uiso 1 1 calc R U . . .
C12 C 0.40518(9) 0.5753(2) 0.41771(12) 0.0312(5) Uani 1 1 d . . . . .
C13 C 0.40711(10) 0.6557(2) 0.47102(12) 0.0302(4) Uani 1 1 d . . . . .
C14 C 0.39033(10) 0.8098(2) 0.45397(12) 0.0305(5) Uani 1 1 d . . . . .
C15 C 0.42484(11) 0.9164(2) 0.50041(13) 0.0405(5) Uani 1 1 d . . . . .
H15 H 0.409982 1.008657 0.483242 0.049 Uiso 1 1 calc R U . . .
C16 C 0.48511(12) 0.9027(3) 0.57741(16) 0.0591(8) Uani 1 1 d . . . . .
H16A H 0.514224 0.972862 0.582686 0.089 Uiso 1 1 calc R U . . .
H16B H 0.502038 0.808645 0.582912 0.089 Uiso 1 1 calc R U . . .
H16C H 0.477883 0.917744 0.616231 0.089 Uiso 1 1 calc R U . . .
C17 C 0.42228(10) 0.5962(2) 0.54505(12) 0.0349(5) Uani 1 1 d . . . . .
C18 C 0.39778(18) 0.6114(4) 0.63549(18) 0.0799(11) Uani 1 1 d . . . . .
H18A H 0.370219 0.662722 0.643659 0.120 Uiso 1 1 calc R U . . .
H18B H 0.440437 0.631592 0.676519 0.120 Uiso 1 1 calc R U . . .
H18C H 0.390123 0.510584 0.633940 0.120 Uiso 1 1 calc R U . . .
C19 C 0.41865(11) 0.4166(2) 0.42569(14) 0.0396(5) Uani 1 1 d . . . . .
H19A H 0.434467 0.392432 0.395527 0.048 Uiso 1 1 calc R U . . .
H19B H 0.451728 0.396609 0.478798 0.048 Uiso 1 1 calc R U . . .
C20 C 0.36442(12) 0.3201(2) 0.40186(13) 0.0384(5) Uani 1 1 d . . . . .
C21 C 0.28369(13) 0.2671(3) 0.41650(17) 0.0540(7) Uani 1 1 d . . . . .
H21A H 0.276447 0.279459 0.455468 0.081 Uiso 1 1 calc R U . . .
H21B H 0.294029 0.168940 0.415438 0.081 Uiso 1 1 calc R U . . .
H21C H 0.246577 0.292587 0.367660 0.081 Uiso 1 1 calc R U . . .
C22 C 0.38073(13) 0.5614(3) 0.28116(14) 0.0526(7) Uani 1 1 d . . . . .
H22A H 0.421568 0.525831 0.299349 0.079 Uiso 1 1 calc R U . . .
H22B H 0.365326 0.619673 0.236654 0.079 Uiso 1 1 calc R U . . .
H22C H 0.352774 0.482447 0.268178 0.079 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
Br1 C1 1.899(2) . ?
O1 C20 1.325(3) . ?
O1 C21 1.438(3) . ?
O2 C20 1.198(3) . ?
O3 C17 1.325(3) . ?
O3 C18 1.451(3) . ?
O4 C17 1.205(3) . ?
O5 C7 1.207(2) . ?
O6 C10 1.201(3) . ?
N1 C7 1.395(3) . ?
N1 C10 1.403(3) . ?
N1 C4 1.428(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.384(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C5 C6 1.373(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.516(3) . ?
C8 C9 1.536(3) . ?
C8 C11 1.548(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.513(3) . ?
C9 C14 1.529(3) . ?
C9 H9 0.9800 . ?
C11 C12 1.521(3) . ?
C11 C22 1.530(3) . ?
C11 H11 0.9800 . ?
C12 C13 1.340(3) . ?
C12 C19 1.511(3) . ?
C13 C14 1.488(3) . ?
C13 C17 1.498(3) . ?
C14 C15 1.327(3) . ?
C15 C16 1.491(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.499(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C20 O1 C21 116.7(2) . . ?
C17 O3 C18 116.4(2) . . ?
C7 N1 C10 112.40(18) . . ?
C7 N1 C4 122.60(17) . . ?
C10 N1 C4 124.43(17) . . ?
C6 C1 C2 121.0(2) . . ?
C6 C1 Br1 119.31(17) . . ?
C2 C1 Br1 119.57(18) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 N1 120.01(19) . . ?
C5 C4 N1 119.59(19) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O5 C7 N1 123.9(2) . . ?
O5 C7 C8 127.7(2) . . ?
N1 C7 C8 108.39(17) . . ?
C7 C8 C9 104.29(17) . . ?
C7 C8 C11 110.91(18) . . ?
C9 C8 C11 112.54(18) . . ?
C7 C8 H8 109.7 . . ?
C9 C8 H8 109.7 . . ?
C11 C8 H8 109.7 . . ?
C10 C9 C14 109.41(17) . . ?
C10 C9 C8 104.74(17) . . ?
C14 C9 C8 111.09(17) . . ?
C10 C9 H9 110.5 . . ?
C14 C9 H9 110.5 . . ?
C8 C9 H9 110.5 . . ?
O6 C10 N1 124.2(2) . . ?
O6 C10 C9 127.9(2) . . ?
N1 C10 C9 107.93(17) . . ?
C12 C11 C22 117.3(2) . . ?
C12 C11 C8 106.92(17) . . ?
C22 C11 C8 113.01(19) . . ?
C12 C11 H11 106.3 . . ?
C22 C11 H11 106.3 . . ?
C8 C11 H11 106.3 . . ?
C13 C12 C19 124.2(2) . . ?
C13 C12 C11 116.06(19) . . ?
C19 C12 C11 119.68(19) . . ?
C12 C13 C14 118.21(18) . . ?
C12 C13 C17 123.09(19) . . ?
C14 C13 C17 118.63(18) . . ?
C15 C14 C13 124.4(2) . . ?
C15 C14 C9 121.17(19) . . ?
C13 C14 C9 114.30(17) . . ?
C14 C15 C16 126.4(2) . . ?
C14 C15 H15 116.8 . . ?
C16 C15 H15 116.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 O3 123.8(2) . . ?
O4 C17 C13 125.6(2) . . ?
O3 C17 C13 110.61(18) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C12 116.02(18) . . ?
C20 C19 H19A 108.3 . . ?
C12 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C12 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
O2 C20 O1 123.0(2) . . ?
O2 C20 C19 124.4(2) . . ?
O1 C20 C19 112.52(19) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C6 C1 C2 C3 3.0(4) . . . . ?
Br1 C1 C2 C3 -173.32(18) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C2 C3 C4 C5 -4.2(3) . . . . ?
C2 C3 C4 N1 171.6(2) . . . . ?
C7 N1 C4 C3 -51.6(3) . . . . ?
C10 N1 C4 C3 137.7(2) . . . . ?
C7 N1 C4 C5 124.3(2) . . . . ?
C10 N1 C4 C5 -46.4(3) . . . . ?
C3 C4 C5 C6 3.0(3) . . . . ?
N1 C4 C5 C6 -172.8(2) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C2 C1 C6 C5 -4.2(4) . . . . ?
Br1 C1 C6 C5 172.11(18) . . . . ?
C10 N1 C7 O5 175.21(19) . . . . ?
C4 N1 C7 O5 3.5(3) . . . . ?
C10 N1 C7 C8 -3.9(2) . . . . ?
C4 N1 C7 C8 -175.61(17) . . . . ?
O5 C7 C8 C9 -167.2(2) . . . . ?
N1 C7 C8 C9 11.9(2) . . . . ?
O5 C7 C8 C11 -45.8(3) . . . . ?
N1 C7 C8 C11 133.26(18) . . . . ?
C7 C8 C9 C10 -14.8(2) . . . . ?
C11 C8 C9 C10 -135.11(18) . . . . ?
C7 C8 C9 C14 103.21(19) . . . . ?
C11 C8 C9 C14 -17.1(3) . . . . ?
C7 N1 C10 O6 175.5(2) . . . . ?
C4 N1 C10 O6 -13.0(3) . . . . ?
C7 N1 C10 C9 -6.0(2) . . . . ?
C4 N1 C10 C9 165.48(18) . . . . ?
C14 C9 C10 O6 72.4(3) . . . . ?
C8 C9 C10 O6 -168.5(2) . . . . ?
C14 C9 C10 N1 -106.05(18) . . . . ?
C8 C9 C10 N1 13.1(2) . . . . ?
C7 C8 C11 C12 -57.6(2) . . . . ?
C9 C8 C11 C12 58.8(2) . . . . ?
C7 C8 C11 C22 72.9(2) . . . . ?
C9 C8 C11 C22 -170.7(2) . . . . ?
C22 C11 C12 C13 -178.7(2) . . . . ?
C8 C11 C12 C13 -50.7(3) . . . . ?
C22 C11 C12 C19 -1.7(3) . . . . ?
C8 C11 C12 C19 126.3(2) . . . . ?
C19 C12 C13 C14 -177.70(19) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C19 C12 C13 C17 -0.8(3) . . . . ?
C11 C12 C13 C17 176.07(19) . . . . ?
C12 C13 C14 C15 -129.9(2) . . . . ?
C17 C13 C14 C15 53.0(3) . . . . ?
C12 C13 C14 C9 46.5(3) . . . . ?
C17 C13 C14 C9 -130.5(2) . . . . ?
C10 C9 C14 C15 -102.4(2) . . . . ?
C8 C9 C14 C15 142.4(2) . . . . ?
C10 C9 C14 C13 81.0(2) . . . . ?
C8 C9 C14 C13 -34.2(3) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C9 C14 C15 C16 -177.4(2) . . . . ?
C18 O3 C17 O4 2.4(4) . . . . ?
C18 O3 C17 C13 -178.0(2) . . . . ?
C12 C13 C17 O4 39.0(3) . . . . ?
C14 C13 C17 O4 -144.1(2) . . . . ?
C12 C13 C17 O3 -140.6(2) . . . . ?
C14 C13 C17 O3 36.3(3) . . . . ?
C13 C12 C19 C20 85.9(3) . . . . ?
C11 C12 C19 C20 -90.9(3) . . . . ?
C21 O1 C20 O2 -0.2(3) . . . . ?
C21 O1 C20 C19 -177.02(19) . . . . ?
C12 C19 C20 O2 133.4(3) . . . . ?
C12 C19 C20 O1 -49.8(3) . . . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.055



