# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_lm2503
_database_code_depnum_ccdc_archive 'CCDC 2441709'
loop_
_audit_author_name
_audit_author_address
'B. Kariuki'
;Cardiff university
United Kingdom
;
_audit_update_record             
;
2025-04-10 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H23 N O5'
_chemical_formula_sum            'C21 H23 N O5'
_chemical_formula_weight         369.40

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'

_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                   37.342(3)
_cell_length_b                   6.4577(6)
_cell_length_c                   15.8102(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.294(6)
_cell_angle_gamma                90
_cell_volume                     3796.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    807
_cell_measurement_theta_min      5.6270
_cell_measurement_theta_max      67.6110

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_T_min  0.76605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.120a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5082
_diffrn_reflns_number            5495
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.757
_diffrn_reflns_theta_max         72.836
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5495
_reflns_number_gt                2568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.120a (release 16-04-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0981P)²+0.7241P] 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         5495
_refine_ls_number_parameters     363
_refine_ls_number_restraints     723
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.2045
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.28770(6) 0.0004(6) 0.50187(15) 0.0451(12) Uani 1 1 d G . . . .
C2 C 0.25095(7) -0.0048(5) 0.47789(12) 0.0433(11) Uani 1 1 d G . . . .
H2 H 0.242438 -0.015601 0.419545 0.052 Uiso 1 1 calc R U . . .
C3 C 0.22665(5) 0.0057(5) 0.53926(16) 0.0390(10) Uani 1 1 d G . . . .
H3 H 0.201531 0.002134 0.522869 0.047 Uiso 1 1 calc R U . . .
C4 C 0.23910(7) 0.0215(6) 0.62462(14) 0.0436(12) Uani 1 1 d G . . . .
C5 C 0.27584(7) 0.0267(6) 0.64861(12) 0.0566(15) Uani 1 1 d G . . . .
H5 H 0.284353 0.037490 0.706951 0.068 Uiso 1 1 calc R U . . .
C6 C 0.30014(5) 0.0162(6) 0.58723(17) 0.0537(14) Uani 1 1 d G . . . .
H6 H 0.325261 0.019755 0.603628 0.064 Uiso 1 1 calc R U . . .
C7 C 0.21526(14) 0.0250(9) 0.6938(3) 0.0498(13) Uani 1 1 d . . . . .
C8 C 0.1541(2) -0.0104(12) 0.7203(5) 0.0531(16) Uani 0.753(5) 1 d DG U P A 1
C9 C 0.1380(2) -0.2007(11) 0.7327(6) 0.057(2) Uani 0.753(5) 1 d DG U P A 1
H9 H 0.145847 -0.320596 0.704887 0.069 Uiso 0.753(5) 1 calc R U P A 1
C10 C 0.1105(2) -0.2155(12) 0.7859(5) 0.059(2) Uani 0.753(5) 1 d DG U P A 1
H10 H 0.099522 -0.345602 0.794448 0.071 Uiso 0.753(5) 1 calc R U P A 1
C11 C 0.09909(16) -0.0401(15) 0.8267(4) 0.0520(16) Uani 0.753(5) 1 d DG U P A 1
C12 C 0.11519(17) 0.1503(13) 0.8143(4) 0.055(2) Uani 0.753(5) 1 d DG U P A 1
H12 H 0.107376 0.270185 0.842134 0.066 Uiso 0.753(5) 1 calc R U P A 1
C13 C 0.1427(2) 0.1651(11) 0.7611(4) 0.055(2) Uani 0.753(5) 1 d DG U P A 1
H13 H 0.153701 0.295196 0.752573 0.065 Uiso 0.753(5) 1 calc R U P A 1
C14 C 0.06869(18) -0.058(2) 0.8855(5) 0.0573(18) Uani 0.753(5) 1 d D U P A 1
H14 H 0.064433 0.085844 0.905431 0.069 Uiso 0.753(5) 1 calc R U P A 1
C15 C 0.03442(18) -0.1210(15) 0.8347(5) 0.071(2) Uani 0.753(5) 1 d D U P A 1
H15A H 0.034496 -0.270938 0.825223 0.106 Uiso 0.753(5) 1 calc R U P A 1
H15B H 0.032578 -0.049234 0.779803 0.106 Uiso 0.753(5) 1 calc R U P A 1
H15C H 0.013846 -0.083551 0.865768 0.106 Uiso 0.753(5) 1 calc R U P A 1
C16 C 0.07992(19) -0.1810(13) 0.9650(4) 0.0601(17) Uani 0.753(5) 1 d D U P A 1
C17 C 0.1147(2) -0.0940(18) 1.0110(6) 0.074(3) Uani 0.753(5) 1 d D U P A 1
H17A H 0.122426 -0.182380 1.059736 0.111 Uiso 0.753(5) 1 calc R U P A 1
H17B H 0.110421 0.046746 1.030849 0.111 Uiso 0.753(5) 1 calc R U P A 1
H17C H 0.133596 -0.091058 0.971813 0.111 Uiso 0.753(5) 1 calc R U P A 1
C18 C 0.0497(2) -0.1829(16) 1.0248(5) 0.075(2) Uani 0.753(5) 1 d D U P A 1
H18A H 0.044716 -0.038112 1.040667 0.090 Uiso 0.753(5) 1 calc R U P A 1
H18B H 0.027658 -0.237873 0.993114 0.090 Uiso 0.753(5) 1 calc R U P A 1
C19 C 0.0570(3) -0.3059(17) 1.1043(6) 0.091(2) Uani 0.753(5) 1 d D U P A 1
H19 H 0.079057 -0.265735 1.141290 0.109 Uiso 0.753(5) 1 calc R U P A 1
C20 C 0.0278(3) -0.396(2) 1.1487(7) 0.105(3) Uani 0.753(5) 1 d D U P A 1
H20A H 0.002759 -0.365539 1.125661 0.126 Uiso 0.753(5) 1 calc R U P A 1
H20B H 0.031399 -0.405151 1.211372 0.126 Uiso 0.753(5) 1 calc R U P A 1
C21 C 0.0491(3) -0.5361(17) 1.0992(8) 0.102(3) Uani 0.753(5) 1 d D U P A 1
H21A H 0.037516 -0.591537 1.045014 0.122 Uiso 0.753(5) 1 calc R U P A 1
H21B H 0.066216 -0.631233 1.130907 0.122 Uiso 0.753(5) 1 calc R U P A 1
O4 O 0.18028(9) -0.0029(6) 0.6624(2) 0.0583(10) Uani 0.753(5) 1 d D U P A 1
O5 O 0.08569(16) -0.3898(9) 0.9368(3) 0.0698(16) Uani 0.753(5) 1 d D U P A 1
H5A H 0.086179 -0.470795 0.978515 0.105 Uiso 0.753(5) 1 calc R U P A 1
C8A C 0.1547(8) -0.016(4) 0.7227(19) 0.055(3) Uani 0.247(5) 1 d D U P A 2
C9A C 0.1335(8) -0.192(4) 0.722(2) 0.056(3) Uani 0.247(5) 1 d D U P A 2
H9A H 0.137502 -0.304672 0.685297 0.067 Uiso 0.247(5) 1 calc R U P A 2
C10A C 0.1062(8) -0.197(5) 0.7758(19) 0.055(3) Uani 0.247(5) 1 d D U P A 2
H10A H 0.091404 -0.317155 0.775914 0.066 Uiso 0.247(5) 1 calc R U P A 2
C11A C 0.0996(6) -0.034(5) 0.8301(14) 0.054(3) Uani 0.247(5) 1 d D U P A 2
C12A C 0.1224(7) 0.136(5) 0.8306(16) 0.053(3) Uani 0.247(5) 1 d D U P A 2
H12A H 0.119693 0.244828 0.869896 0.064 Uiso 0.247(5) 1 calc R U P A 2
C13A C 0.1491(7) 0.151(4) 0.7750(17) 0.055(3) Uani 0.247(5) 1 d D U P A 2
H13A H 0.163206 0.272767 0.773079 0.066 Uiso 0.247(5) 1 calc R U P A 2
C14A C 0.0705(4) -0.054(6) 0.8923(9) 0.059(3) Uani 0.247(5) 1 d D U P A 2
H14A H 0.061221 -0.198431 0.885061 0.070 Uiso 0.247(5) 1 calc R U P A 2
C15A C 0.0391(6) 0.083(5) 0.8623(16) 0.085(6) Uani 0.247(5) 1 d D U P A 2
H15D H 0.021050 0.077817 0.903320 0.127 Uiso 0.247(5) 1 calc R U P A 2
H15E H 0.028499 0.034316 0.806846 0.127 Uiso 0.247(5) 1 calc R U P A 2
H15F H 0.047528 0.225895 0.857034 0.127 Uiso 0.247(5) 1 calc R U P A 2
C16A C 0.0843(4) -0.037(3) 0.9849(10) 0.066(3) Uani 0.247(5) 1 d D U P A 2
C17A C 0.1167(6) -0.181(4) 1.0059(19) 0.069(7) Uani 0.247(5) 1 d D U P A 2
H17D H 0.134920 -0.155023 0.966329 0.104 Uiso 0.247(5) 1 calc R U P A 2
H17E H 0.108807 -0.325954 1.000638 0.104 Uiso 0.247(5) 1 calc R U P A 2
H17F H 0.127099 -0.155441 1.064161 0.104 Uiso 0.247(5) 1 calc R U P A 2
C18A C 0.0554(6) -0.080(3) 1.0455(14) 0.076(3) Uani 0.247(5) 1 d D U P A 2
H18C H 0.065792 -0.045883 1.103722 0.091 Uiso 0.247(5) 1 calc R U P A 2
H18D H 0.035332 0.017379 1.031183 0.091 Uiso 0.247(5) 1 calc R U P A 2
C19A C 0.0399(7) -0.292(4) 1.0478(15) 0.093(3) Uani 0.247(5) 1 d D U P A 2
H19A H 0.030534 -0.349849 0.991433 0.112 Uiso 0.247(5) 1 calc R U P A 2
C20A C 0.0221(8) -0.368(6) 1.121(2) 0.101(4) Uani 0.247(5) 1 d D U P A 2
H20C H 0.001694 -0.465524 1.109349 0.121 Uiso 0.247(5) 1 calc R U P A 2
H20D H 0.019561 -0.271006 1.168383 0.121 Uiso 0.247(5) 1 calc R U P A 2
C21A C 0.0588(8) -0.446(5) 1.109(2) 0.098(4) Uani 0.247(5) 1 d D U P A 2
H21C H 0.061101 -0.590869 1.089386 0.118 Uiso 0.247(5) 1 calc R U P A 2
H21D H 0.079005 -0.395961 1.148539 0.118 Uiso 0.247(5) 1 calc R U P A 2
O4A O 0.18028(9) -0.0029(6) 0.6624(2) 0.0583(10) Uani 0.247(5) 1 d D U P A 2
O5A O 0.0960(5) 0.175(3) 0.9977(12) 0.093(5) Uani 0.247(5) 1 d D U P A 2
H5A1 H 0.086024 0.249362 0.958917 0.140 Uiso 0.247(5) 1 calc R U P A 2
N1 N 0.31275(12) -0.0174(7) 0.4380(3) 0.0505(11) Uani 1 1 d . . . . .
O1 O 0.30255(10) 0.0238(7) 0.3646(2) 0.0656(11) Uani 1 1 d . . . . .
O2 O 0.34350(11) -0.0767(8) 0.4613(3) 0.0762(14) Uani 1 1 d . . . . .
O3 O 0.22439(10) 0.0466(8) 0.7669(2) 0.0741(14) Uani 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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 N1 1.443(5) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C7 1.473(5) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O3 1.182(6) . ?
C7 O4A 1.366(6) . ?
C7 O4 1.366(6) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 O4 1.399(5) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C14 1.537(6) . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.503(11) . ?
C14 C16 1.511(10) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O5 1.443(9) . ?
C16 C17 1.537(11) . ?
C16 C18 1.538(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.490(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.470(13) . ?
C19 C21 1.516(13) . ?
C19 H19 1.0000 . ?
C20 C21 1.476(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
O5 H5A 0.8400 . ?
C8A C13A 1.383(11) . ?
C8A C9A 1.385(11) . ?
C8A O4A 1.411(10) . ?
C9A C10A 1.393(11) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.397(11) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.386(11) . ?
C11A C14A 1.539(11) . ?
C12A C13A 1.392(11) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.506(16) . ?
C14A C16A 1.510(14) . ?
C14A H14A 1.0000 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A O5A 1.443(13) . ?
C16A C18A 1.534(13) . ?
C16A C17A 1.540(14) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A C19A 1.486(16) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.472(17) . ?
C19A C21A 1.517(17) . ?
C19A H19A 1.0000 . ?
C20A C21A 1.487(17) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
O5A H5A1 0.8400 . ?
N1 O1 1.217(5) . ?
N1 O2 1.234(5) . ?

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
C2 C1 C6 120.0 . . ?
C2 C1 N1 119.6(3) . . ?
C6 C1 N1 120.3(3) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 123.5(3) . . ?
C5 C4 C7 116.5(3) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O3 C7 O4A 123.4(5) . . ?
O3 C7 O4 123.4(5) . . ?
O3 C7 C4 126.0(5) . . ?
O4A C7 C4 110.5(4) . . ?
O4 C7 C4 110.5(4) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 O4 117.4(4) . . ?
C13 C8 O4 122.5(4) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 119.6(5) . . ?
C12 C11 C14 120.4(5) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C16 117.5(9) . . ?
C15 C14 C11 109.7(6) . . ?
C16 C14 C11 112.3(6) . . ?
C15 C14 H14 105.5 . . ?
C16 C14 H14 105.5 . . ?
C11 C14 H14 105.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 C14 105.8(7) . . ?
O5 C16 C17 110.1(7) . . ?
C14 C16 C17 111.1(8) . . ?
O5 C16 C18 108.7(6) . . ?
C14 C16 C18 110.6(6) . . ?
C17 C16 C18 110.4(7) . . ?
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 . . ?
C19 C18 C16 115.9(8) . . ?
C19 C18 H18A 108.3 . . ?
C16 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C16 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 C18 121.9(9) . . ?
C20 C19 C21 59.2(7) . . ?
C18 C19 C21 117.3(9) . . ?
C20 C19 H19 115.5 . . ?
C18 C19 H19 115.5 . . ?
C21 C19 H19 115.5 . . ?
C19 C20 C21 62.0(6) . . ?
C19 C20 H20A 117.6 . . ?
C21 C20 H20A 117.6 . . ?
C19 C20 H20B 117.6 . . ?
C21 C20 H20B 117.6 . . ?
H20A C20 H20B 114.7 . . ?
C20 C21 C19 58.8(7) . . ?
C20 C21 H21A 117.9 . . ?
C19 C21 H21A 117.9 . . ?
C20 C21 H21B 117.9 . . ?
C19 C21 H21B 117.9 . . ?
H21A C21 H21B 115.0 . . ?
C7 O4 C8 117.9(5) . . ?
C16 O5 H5A 109.5 . . ?
C13A C8A C9A 121.7(11) . . ?
C13A C8A O4A 120.6(13) . . ?
C9A C8A O4A 117.5(13) . . ?
C8A C9A C10A 117.8(12) . . ?
C8A C9A H9A 121.1 . . ?
C10A C9A H9A 121.1 . . ?
C9A C10A C11A 122.5(13) . . ?
C9A C10A H10A 118.8 . . ?
C11A C10A H10A 118.8 . . ?
C12A C11A C10A 117.3(11) . . ?
C12A C11A C14A 122.2(13) . . ?
C10A C11A C14A 120.2(13) . . ?
C11A C12A C13A 121.7(13) . . ?
C11A C12A H12A 119.1 . . ?
C13A C12A H12A 119.1 . . ?
C8A C13A C12A 118.8(13) . . ?
C8A C13A H13A 120.6 . . ?
C12A C13A H13A 120.6 . . ?
C15A C14A C16A 116.8(18) . . ?
C15A C14A C11A 108.8(14) . . ?
C16A C14A C11A 114.5(13) . . ?
C15A C14A H14A 105.2 . . ?
C16A C14A H14A 105.2 . . ?
C11A C14A H14A 105.2 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O5A C16A C14A 106.0(15) . . ?
O5A C16A C18A 107.8(12) . . ?
C14A C16A C18A 113.2(13) . . ?
O5A C16A C17A 108.8(14) . . ?
C14A C16A C17A 111.0(14) . . ?
C18A C16A C17A 109.8(13) . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C19A C18A C16A 118.7(15) . . ?
C19A C18A H18C 107.6 . . ?
C16A C18A H18C 107.6 . . ?
C19A C18A H18D 107.6 . . ?
C16A C18A H18D 107.6 . . ?
H18C C18A H18D 107.1 . . ?
C20A C19A C18A 122(2) . . ?
C20A C19A C21A 59.7(9) . . ?
C18A C19A C21A 117.5(19) . . ?
C20A C19A H19A 115.3 . . ?
C18A C19A H19A 115.3 . . ?
C21A C19A H19A 115.3 . . ?
C19A C20A C21A 61.7(9) . . ?
C19A C20A H20C 117.6 . . ?
C21A C20A H20C 117.6 . . ?
C19A C20A H20D 117.6 . . ?
C21A C20A H20D 117.6 . . ?
H20C C20A H20D 114.7 . . ?
C20A C21A C19A 58.7(9) . . ?
C20A C21A H21C 117.9 . . ?
C19A C21A H21C 117.9 . . ?
C20A C21A H21D 117.9 . . ?
C19A C21A H21D 117.9 . . ?
H21C C21A H21D 115.1 . . ?
C7 O4A C8A 116.5(16) . . ?
C16A O5A H5A1 109.5 . . ?
O1 N1 O2 123.6(4) . . ?
O1 N1 C1 118.9(4) . . ?
O2 N1 C1 117.5(4) . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.051

