# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_d8v18494_0m
_database_code_depnum_ccdc_archive 'CCDC 1897272'
loop_
_audit_author_name
_audit_author_address
'Guosheng Fang'
;University Of Science And Technology Of China
China
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Br N O5'
_chemical_formula_weight         436.29

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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.3447(10)
_cell_length_b                   5.5630(5)
_cell_length_c                   17.4342(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.256(2)
_cell_angle_gamma                90
_cell_volume                     1160.40(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3736
_cell_measurement_theta_min      4.821
_cell_measurement_theta_max      41.199

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.797
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_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            16833
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4286
_reflns_number_gt                2526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.983

_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)+(0.0577P)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     SHELXL
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 837 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.023(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4286
_refine_ls_number_parameters     247
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.061 0.500 157 39 ' '
_platon_squeeze_details          
;
;


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 0.23409(5) 0.6700(3) 0.22755(6) 0.1267(5) Uani 1 1 d . . . . .
O1 O 0.7644(4) 0.9848(8) 0.3728(3) 0.0824(13) Uani 1 1 d . . . . .
O2 O 0.6133(4) 0.2781(8) 0.1005(2) 0.0818(13) Uani 1 1 d . . . . .
O3 O 0.7112(3) 0.6032(7) 0.0855(2) 0.0675(11) Uani 1 1 d . . . . .
O4 O 0.9553(3) 0.5521(8) 0.2198(3) 0.0782(12) Uani 1 1 d . . . . .
O5 O 0.9012(3) 0.1993(11) 0.1628(3) 0.1132(17) Uani 1 1 d . . . . .
N1 N 0.8433(4) 0.7526(9) 0.4781(3) 0.0641(14) Uani 1 1 d . . . . .
C1 C 0.7665(4) 0.4062(10) 0.2079(3) 0.0513(13) Uani 1 1 d . . . . .
H1 H 0.7530 0.2557 0.2332 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7438(4) 0.6174(9) 0.2589(3) 0.0528(14) Uani 1 1 d . . . . .
H2 H 0.7679 0.7667 0.2382 0.063 Uiso 1 1 calc R U . . .
C3 C 0.8126(5) 0.5825(9) 0.3443(3) 0.0588(14) Uani 1 1 d . . . . .
H3A H 0.7875 0.4381 0.3659 0.071 Uiso 1 1 calc R U . . .
H3B H 0.8905 0.5606 0.3444 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8024(5) 0.7913(11) 0.3960(4) 0.0608(15) Uani 1 1 d . . . . .
C5 C 0.8315(6) 0.9186(14) 0.5349(4) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.7967 1.0678 0.5257 0.100 Uiso 1 1 calc R U . . .
C6 C 0.8808(7) 0.8210(18) 0.6065(5) 0.099(3) Uani 1 1 d . . . . .
H6 H 0.8854 0.8934 0.6552 0.119 Uiso 1 1 calc R U . . .
C7 C 0.9232(6) 0.5951(18) 0.5952(4) 0.102(3) Uani 1 1 d . . . . .
H7 H 0.9609 0.4916 0.6347 0.123 Uiso 1 1 calc R U . . .
C8 C 0.8993(5) 0.5539(13) 0.5159(4) 0.0776(19) Uani 1 1 d . . . . .
H8 H 0.9175 0.4163 0.4914 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6196(4) 0.6342(10) 0.2539(3) 0.0518(12) Uani 1 1 d . . . . .
C10 C 0.5561(5) 0.8188(10) 0.2140(3) 0.0602(15) Uani 1 1 d . . . . .
H10 H 0.5910 0.9392 0.1919 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4431(5) 0.8316(12) 0.2057(4) 0.0741(18) Uani 1 1 d . . . . .
H11 H 0.4020 0.9579 0.1778 0.089 Uiso 1 1 calc R U . . .
C12 C 0.3910(4) 0.6570(15) 0.2387(4) 0.0734(15) Uani 1 1 d . . . . .
C13 C 0.4488(5) 0.4689(12) 0.2775(4) 0.0806(19) Uani 1 1 d . . . . .
H13 H 0.4122 0.3496 0.2988 0.097 Uiso 1 1 calc R U . . .
C14 C 0.5636(5) 0.4553(11) 0.2854(4) 0.0652(16) Uani 1 1 d . . . . .
H14 H 0.6036 0.3256 0.3118 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6871(4) 0.4174(11) 0.1262(3) 0.0541(14) Uani 1 1 d . . . . .
C16 C 0.6360(5) 0.6436(17) 0.0082(3) 0.094(2) Uani 1 1 d . . . . .
H16A H 0.5629 0.6912 0.0141 0.113 Uiso 1 1 calc R U . . .
H16B H 0.6277 0.4969 -0.0228 0.113 Uiso 1 1 calc R U . . .
C17 C 0.6832(7) 0.8342(16) -0.0320(4) 0.103(2) Uani 1 1 d . . . . .
H17A H 0.6374 0.8546 -0.0847 0.155 Uiso 1 1 calc R U . . .
H17B H 0.7576 0.7907 -0.0343 0.155 Uiso 1 1 calc R U . . .
H17C H 0.6854 0.9820 -0.0032 0.155 Uiso 1 1 calc R U . . .
C18 C 0.8860(5) 0.4047(13) 0.1991(4) 0.0645(15) Uani 1 1 d . . . . .
C19 C 1.0109(6) 0.171(2) 0.1454(7) 0.155(4) Uani 1 1 d . . . . .
H19A H 1.0401 0.3272 0.1360 0.186 Uiso 1 1 calc R U . . .
H19B H 1.0629 0.0980 0.1903 0.186 Uiso 1 1 calc R U . . .
C20 C 1.0003(8) 0.026(3) 0.0786(7) 0.169(5) Uani 1 1 d . . . . .
H20A H 0.9526 0.1038 0.0336 0.254 Uiso 1 1 calc R U . . .
H20B H 0.9683 -0.1259 0.0873 0.254 Uiso 1 1 calc R U . . .
H20C H 1.0726 0.0001 0.0688 0.254 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 C12 1.900(5) . ?
O1 C4 1.204(7) . ?
O2 C15 1.196(6) . ?
O3 C15 1.328(7) . ?
O3 C16 1.452(7) . ?
O4 C18 1.176(7) . ?
O5 C18 1.342(8) . ?
O5 C19 1.468(9) . ?
N1 C8 1.382(8) . ?
N1 C5 1.387(8) . ?
N1 C4 1.413(8) . ?
C1 C15 1.518(7) . ?
C1 C18 1.520(8) . ?
C1 C2 1.540(7) . ?
C1 H1 0.9800 . ?
C2 C9 1.517(6) . ?
C2 C3 1.534(7) . ?
C2 H2 0.9800 . ?
C3 C4 1.494(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.360(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.361(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.373(7) . ?
C9 C14 1.398(8) . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.350(10) . ?
C13 C14 1.392(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.468(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.397(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C15 O3 C16 116.1(5) . . ?
C18 O5 C19 115.6(6) . . ?
C8 N1 C5 108.7(5) . . ?
C8 N1 C4 128.1(5) . . ?
C5 N1 C4 123.2(5) . . ?
C15 C1 C18 108.9(4) . . ?
C15 C1 C2 110.1(4) . . ?
C18 C1 C2 112.4(5) . . ?
C15 C1 H1 108.5 . . ?
C18 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C9 C2 C3 111.9(4) . . ?
C9 C2 C1 109.8(4) . . ?
C3 C2 C1 109.2(4) . . ?
C9 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
C1 C2 H2 108.6 . . ?
C4 C3 C2 112.2(4) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O1 C4 N1 119.3(5) . . ?
O1 C4 C3 125.2(5) . . ?
N1 C4 C3 115.5(5) . . ?
C6 C5 N1 106.7(7) . . ?
C6 C5 H5 126.7 . . ?
N1 C5 H5 126.7 . . ?
C5 C6 C7 109.2(7) . . ?
C5 C6 H6 125.4 . . ?
C7 C6 H6 125.4 . . ?
C8 C7 C6 107.5(7) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 N1 107.9(6) . . ?
C7 C8 H8 126.1 . . ?
N1 C8 H8 126.1 . . ?
C10 C9 C14 117.1(5) . . ?
C10 C9 C2 121.2(5) . . ?
C14 C9 C2 121.6(5) . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 Br1 118.7(5) . . ?
C11 C12 Br1 120.2(5) . . ?
C12 C13 C14 119.4(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C9 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O2 C15 O3 123.6(5) . . ?
O2 C15 C1 125.5(5) . . ?
O3 C15 C1 110.8(5) . . ?
O3 C16 C17 108.5(6) . . ?
O3 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
O3 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
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 . . ?
O4 C18 O5 124.2(6) . . ?
O4 C18 C1 128.1(6) . . ?
O5 C18 C1 107.7(5) . . ?
C20 C19 O5 109.4(7) . . ?
C20 C19 H19A 109.8 . . ?
O5 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O5 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C15 C1 C2 C9 48.8(6) . . . . ?
C18 C1 C2 C9 170.4(4) . . . . ?
C15 C1 C2 C3 171.8(4) . . . . ?
C18 C1 C2 C3 -66.6(5) . . . . ?
C9 C2 C3 C4 -63.1(6) . . . . ?
C1 C2 C3 C4 175.2(4) . . . . ?
C8 N1 C4 O1 -173.2(6) . . . . ?
C5 N1 C4 O1 7.0(9) . . . . ?
C8 N1 C4 C3 5.8(8) . . . . ?
C5 N1 C4 C3 -174.0(5) . . . . ?
C2 C3 C4 O1 -13.9(8) . . . . ?
C2 C3 C4 N1 167.2(5) . . . . ?
C8 N1 C5 C6 0.3(8) . . . . ?
C4 N1 C5 C6 -179.8(6) . . . . ?
N1 C5 C6 C7 -0.1(8) . . . . ?
C5 C6 C7 C8 -0.2(9) . . . . ?
C6 C7 C8 N1 0.4(8) . . . . ?
C5 N1 C8 C7 -0.4(8) . . . . ?
C4 N1 C8 C7 179.7(6) . . . . ?
C3 C2 C9 C10 129.4(5) . . . . ?
C1 C2 C9 C10 -109.2(5) . . . . ?
C3 C2 C9 C14 -54.7(6) . . . . ?
C1 C2 C9 C14 66.7(6) . . . . ?
C14 C9 C10 C11 0.8(8) . . . . ?
C2 C9 C10 C11 176.9(5) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C10 C11 C12 C13 -1.9(10) . . . . ?
C10 C11 C12 Br1 -179.7(5) . . . . ?
C11 C12 C13 C14 1.3(10) . . . . ?
Br1 C12 C13 C14 179.2(5) . . . . ?
C12 C13 C14 C9 0.3(10) . . . . ?
C10 C9 C14 C13 -1.3(8) . . . . ?
C2 C9 C14 C13 -177.4(5) . . . . ?
C16 O3 C15 O2 5.0(8) . . . . ?
C16 O3 C15 C1 -175.7(5) . . . . ?
C18 C1 C15 O2 124.8(6) . . . . ?
C2 C1 C15 O2 -111.6(6) . . . . ?
C18 C1 C15 O3 -54.4(6) . . . . ?
C2 C1 C15 O3 69.2(5) . . . . ?
C15 O3 C16 C17 -172.7(6) . . . . ?
C19 O5 C18 O4 -3.3(11) . . . . ?
C19 O5 C18 C1 177.0(7) . . . . ?
C15 C1 C18 O4 114.8(7) . . . . ?
C2 C1 C18 O4 -7.5(8) . . . . ?
C15 C1 C18 O5 -65.5(6) . . . . ?
C2 C1 C18 O5 172.2(5) . . . . ?
C18 O5 C19 C20 -151.4(9) . . . . ?

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
C16 H16A O2 0.97 2.61 3.279(7) 126.2 2_655
C3 H3B O4 0.97 2.49 3.119(7) 122.2 .
C3 H3A O1 0.97 2.54 3.435(7) 152.8 1_545
C3 H3A O1 0.97 2.54 3.435(7) 152.8 1_545
C3 H3B O4 0.97 2.49 3.119(7) 122.2 .
C16 H16A O2 0.97 2.61 3.279(7) 126.2 2_655

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4



