# 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_s19sel15
_database_code_depnum_ccdc_archive 'CCDC 2043870'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 N O4'
_chemical_formula_sum            'C17 H19 N O4'
_chemical_formula_weight         301.33

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           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                   11.0439(3)
_cell_length_b                   5.6164(2)
_cell_length_c                   12.2401(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.184(2)
_cell_angle_gamma                90
_cell_volume                     753.26(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5937
_cell_measurement_theta_min      4.0210
_cell_measurement_theta_max      72.6030

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.778
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.977
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 4 0 0.1387
0 -4 0 0.1463
-7 0 1 0.0118
7 0 -1 0.0182
-5 0 6 0.0152
0 0 8 0.0141
0 0 -8 0.0185
6 0 -5 0.0152
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.3983 3.5745 -0.3835 -0.0258 0.0229 0.9994
0.2916 -3.6420 0.1673 0.1954 -0.1837 -0.9634
-7.1665 -0.0160 0.9338 -0.7056 0.6690 -0.2336
7.1646 0.0823 -0.9373 0.7023 -0.6660 0.2513
-4.9277 -0.0240 6.4058 -0.9801 -0.0776 -0.1826
-0.0662 0.0690 7.8914 -0.6879 -0.7258 -0.0090
0.0662 -0.0690 -7.8914 0.6879 0.7258 0.0090
5.8660 -0.1411 -5.3309 0.9780 -0.1279 0.1647
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.753
_oxdiff_exptl_absorpt_empirical_full_max 1.525
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            14636
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.640
_diffrn_reflns_theta_max         73.184
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.922
_reflns_number_total             2749
_reflns_number_gt                2580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_max     0.807
_reflns_Friedel_fraction_full    0.824

_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       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXS
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0483P)²+0.0891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 950 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(15)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2749
_refine_ls_number_parameters     212
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
N N 0.18789(18) 0.3967(4) 0.74939(16) 0.0316(5) Uani 1 1 d . . . . .
H H 0.121(3) 0.328(6) 0.725(2) 0.038 Uiso 1 1 d . U . . .
O1 O 0.36364(16) 0.5358(5) 0.69572(15) 0.0496(6) Uani 1 1 d . . . . .
O2 O 0.12366(13) 0.1837(3) 0.55761(13) 0.0263(3) Uani 1 1 d . . . . .
H2 H 0.140(3) 0.034(8) 0.545(3) 0.063(11) Uiso 1 1 d . . . . .
O3 O 0.12213(14) 0.7027(3) 0.52006(13) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.056(3) 0.670(7) 0.489(3) 0.051(9) Uiso 1 1 d . . . . .
O4 O 0.07844(15) 0.8013(4) 0.27052(14) 0.0393(4) Uani 1 1 d . . . . .
C1 C 0.1988(2) 0.5184(5) 0.85569(19) 0.0379(6) Uani 1 1 d . . . . .
H1 H 0.284475 0.577296 0.872997 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1138(4) 0.7306(7) 0.8503(3) 0.0632(10) Uani 1 1 d . . . . .
H2A H 0.136387 0.844208 0.795534 0.095 Uiso 1 1 calc R U . . .
H2B H 0.120405 0.807755 0.922610 0.095 Uiso 1 1 calc R U . . .
H2C H 0.029640 0.677263 0.829258 0.095 Uiso 1 1 calc R U . . .
C3 C 0.1734(3) 0.3469(6) 0.9453(2) 0.0495(8) Uani 1 1 d . . . . .
H3A H 0.088432 0.292893 0.931612 0.074 Uiso 1 1 calc R U . . .
H3B H 0.187077 0.427220 1.016887 0.074 Uiso 1 1 calc R U . . .
H3C H 0.228074 0.209489 0.945578 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2666(2) 0.4286(5) 0.67706(18) 0.0306(5) Uani 1 1 d . . . . .
C5 C 0.23198(18) 0.3265(5) 0.56162(17) 0.0258(5) Uani 1 1 d . . . . .
C6 C 0.20812(19) 0.5416(5) 0.48345(17) 0.0252(5) Uani 1 1 d . . . . .
H6 H 0.287023 0.629247 0.484215 0.030 Uiso 1 1 calc R U . . .
C7 C 0.17132(18) 0.4523(4) 0.36586(17) 0.0259(5) Uani 1 1 d . . . . .
H7 H 0.092313 0.363599 0.361030 0.031 Uiso 1 1 calc R U . . .
C8 C 0.16105(19) 0.6573(5) 0.28426(17) 0.0280(5) Uani 1 1 d . . . . .
C9 C 0.27057(19) 0.6528(5) 0.22608(16) 0.0275(5) Uani 1 1 d . . . . .
C10 C 0.3073(2) 0.8195(5) 0.15266(17) 0.0336(5) Uani 1 1 d . . . . .
H10 H 0.257811 0.953156 0.129788 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4189(2) 0.7832(6) 0.11410(19) 0.0396(6) Uani 1 1 d . . . . .
H11 H 0.447786 0.895176 0.065279 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4882(2) 0.5836(6) 0.14676(19) 0.0400(7) Uani 1 1 d . . . . .
H12 H 0.565170 0.563625 0.120876 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4491(2) 0.4132(6) 0.21560(18) 0.0348(6) Uani 1 1 d . . . . .
H13 H 0.496474 0.274996 0.235085 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3376(2) 0.4500(5) 0.25578(17) 0.0277(5) Uani 1 1 d . . . . .
C15 C 0.2728(2) 0.2897(5) 0.32992(17) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.231847 0.160086 0.282924 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3548(2) 0.1731(5) 0.4219(2) 0.0324(5) Uani 1 1 d . . . . .
H16 H 0.423291 0.086134 0.403738 0.039 Uiso 1 1 calc R U . . .
C17 C 0.33721(19) 0.1845(5) 0.52654(19) 0.0308(5) Uani 1 1 d . . . . .
H17 H 0.391163 0.102829 0.580433 0.037 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
N C4 1.328(3) . ?
N C1 1.461(3) . ?
N H 0.86(3) . ?
O1 C4 1.225(3) . ?
O2 C5 1.436(3) . ?
O2 H2 0.88(5) . ?
O3 C6 1.424(3) . ?
O3 H3 0.80(3) . ?
O4 C8 1.215(3) . ?
C1 C3 1.512(4) . ?
C1 C2 1.513(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.529(3) . ?
C5 C17 1.515(3) . ?
C5 C6 1.543(3) . ?
C6 C7 1.530(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.519(3) . ?
C7 C15 1.552(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.479(3) . ?
C9 C14 1.382(4) . ?
C9 C10 1.393(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.520(3) . ?
C15 C16 1.504(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.320(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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
C4 N C1 122.9(2) . . ?
C4 N H 115.8(19) . . ?
C1 N H 119.8(19) . . ?
C5 O2 H2 111(2) . . ?
C6 O3 H3 108(3) . . ?
N C1 C3 110.3(2) . . ?
N C1 C2 110.4(2) . . ?
C3 C1 C2 111.3(3) . . ?
N C1 H1 108.3 . . ?
C3 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 N 124.9(2) . . ?
O1 C4 C5 117.9(2) . . ?
N C4 C5 117.16(19) . . ?
O2 C5 C17 111.2(2) . . ?
O2 C5 C4 110.62(17) . . ?
C17 C5 C4 110.32(18) . . ?
O2 C5 C6 109.81(17) . . ?
C17 C5 C6 108.29(17) . . ?
C4 C5 C6 106.4(2) . . ?
O3 C6 C7 113.27(17) . . ?
O3 C6 C5 111.80(17) . . ?
C7 C6 C5 109.3(2) . . ?
O3 C6 H6 107.4 . . ?
C7 C6 H6 107.4 . . ?
C5 C6 H6 107.4 . . ?
C8 C7 C6 111.1(2) . . ?
C8 C7 C15 104.89(17) . . ?
C6 C7 C15 110.07(17) . . ?
C8 C7 H7 110.2 . . ?
C6 C7 H7 110.2 . . ?
C15 C7 H7 110.2 . . ?
O4 C8 C9 126.2(2) . . ?
O4 C8 C7 126.0(2) . . ?
C9 C8 C7 107.78(19) . . ?
C14 C9 C10 122.3(2) . . ?
C14 C9 C8 109.3(2) . . ?
C10 C9 C8 128.4(2) . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 118.0(3) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C9 C14 C13 119.8(2) . . ?
C9 C14 C15 111.61(19) . . ?
C13 C14 C15 128.6(2) . . ?
C16 C15 C14 114.87(19) . . ?
C16 C15 C7 115.63(18) . . ?
C14 C15 C7 103.4(2) . . ?
C16 C15 H15 107.5 . . ?
C14 C15 H15 107.5 . . ?
C7 C15 H15 107.5 . . ?
C17 C16 C15 123.9(2) . . ?
C17 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C16 C17 C5 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C5 C17 H17 119.6 . . ?

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
C4 N C1 C3 -137.2(3) . . . . ?
C4 N C1 C2 99.5(3) . . . . ?
C1 N C4 O1 9.9(4) . . . . ?
C1 N C4 C5 -169.2(2) . . . . ?
O1 C4 C5 O2 173.2(2) . . . . ?
N C4 C5 O2 -7.7(3) . . . . ?
O1 C4 C5 C17 49.8(3) . . . . ?
N C4 C5 C17 -131.1(2) . . . . ?
O1 C4 C5 C6 -67.5(3) . . . . ?
N C4 C5 C6 111.6(2) . . . . ?
O2 C5 C6 O3 66.7(2) . . . . ?
C17 C5 C6 O3 -171.70(18) . . . . ?
C4 C5 C6 O3 -53.1(2) . . . . ?
O2 C5 C6 C7 -59.6(2) . . . . ?
C17 C5 C6 C7 62.0(2) . . . . ?
C4 C5 C6 C7 -179.35(16) . . . . ?
O3 C6 C7 C8 61.1(2) . . . . ?
C5 C6 C7 C8 -173.51(16) . . . . ?
O3 C6 C7 C15 176.79(19) . . . . ?
C5 C6 C7 C15 -57.8(2) . . . . ?
C6 C7 C8 O4 -75.2(3) . . . . ?
C15 C7 C8 O4 165.9(2) . . . . ?
C6 C7 C8 C9 103.8(2) . . . . ?
C15 C7 C8 C9 -15.1(2) . . . . ?
O4 C8 C9 C14 -174.1(2) . . . . ?
C7 C8 C9 C14 6.9(2) . . . . ?
O4 C8 C9 C10 6.3(4) . . . . ?
C7 C8 C9 C10 -172.7(2) . . . . ?
C14 C9 C10 C11 -3.7(3) . . . . ?
C8 C9 C10 C11 175.8(2) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C11 C12 C13 C14 -2.2(4) . . . . ?
C10 C9 C14 C13 3.0(3) . . . . ?
C8 C9 C14 C13 -176.6(2) . . . . ?
C10 C9 C14 C15 -175.7(2) . . . . ?
C8 C9 C14 C15 4.7(2) . . . . ?
C12 C13 C14 C9 0.0(3) . . . . ?
C12 C13 C14 C15 178.5(2) . . . . ?
C9 C14 C15 C16 -140.8(2) . . . . ?
C13 C14 C15 C16 40.7(3) . . . . ?
C9 C14 C15 C7 -13.9(2) . . . . ?
C13 C14 C15 C7 167.5(2) . . . . ?
C8 C7 C15 C16 143.4(2) . . . . ?
C6 C7 C15 C16 23.9(3) . . . . ?
C8 C7 C15 C14 17.0(2) . . . . ?
C6 C7 C15 C14 -102.5(2) . . . . ?
C14 C15 C16 C17 127.0(3) . . . . ?
C7 C15 C16 C17 6.6(4) . . . . ?
C15 C16 C17 C5 -1.9(4) . . . . ?
O2 C5 C17 C16 88.4(3) . . . . ?
C4 C5 C17 C16 -148.5(2) . . . . ?
C6 C5 C17 C16 -32.4(3) . . . . ?

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
_geom_hbond_publ_flag
N H O2 0.86(3) 2.20(3) 2.651(3) 112(2) . yes
N H O4 0.86(3) 2.21(3) 2.970(2) 147(3) 2_546 yes
O2 H2 O3 0.88(5) 1.89(5) 2.740(3) 162(3) 1_545 yes
O3 H3 O2 0.80(3) 2.00(3) 2.764(2) 160(4) 2_556 yes

_refine_diff_density_max         0.201
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.032

