# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1911379'
loop_
_audit_author_name
_audit_author_address
'Prathap Kurup'
;Cochin University of Science and Technology
India
;
_audit_update_record             
;
2019-04-21 deposited with the CCDC.	2019-09-24 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         'C16 H16 Cd N6 O3, 0.724(H2 O)'
_chemical_formula_sum            'C16 H17.45 Cd N6 O3.72'
_chemical_formula_weight         465.80

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'
Cd Cd -0.8075 1.2024 '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                   35.013(2)
_cell_length_b                   35.013(2)
_cell_length_c                   14.6617(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15565.6(19)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.93

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_F_000             4198
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   'SADABS (Bruer, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker AXS Kappa Apex2 diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64515
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.163
_diffrn_reflns_theta_max         28.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8720
_reflns_number_gt                5887
_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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1991P)²+189.4098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8590
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1682
_refine_ls_goodness_of_fit_ref   0.611
_refine_ls_restrained_S_all      0.611
_refine_ls_shift/su_max          0.002
_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 0.78897(19) 0.95697(15) 0.3853(3) 0.0715(13) Uani 1 1 d . . . . .
H1 H 0.789656 0.949963 0.324378 0.086 Uiso 1 1 calc R U . . .
C2 C 0.77768(19) 0.92455(13) 0.4493(3) 0.0691(13) Uani 1 1 d . . . . .
H2 H 0.770717 0.896295 0.431536 0.083 Uiso 1 1 calc R U . . .
C3 C 0.77669(12) 0.93410(11) 0.5404(2) 0.0440(8) Uani 1 1 d . . . . .
C4 C 0.78625(16) 0.97625(13) 0.5611(3) 0.0607(11) Uani 1 1 d . . . . .
H4 H 0.785200 0.984112 0.621266 0.073 Uiso 1 1 calc R U . . .
C5 C 0.79738(17) 1.00673(13) 0.4924(3) 0.0626(12) Uani 1 1 d . . . . .
H5 H 0.804135 1.035189 0.507918 0.075 Uiso 1 1 calc R U . . .
C6 C 0.76715(12) 0.89967(11) 0.6109(2) 0.0437(8) Uani 1 1 d . . . . .
C7 C 0.73317(14) 0.87266(12) 0.8311(3) 0.0531(9) Uani 1 1 d . . . . .
C8 C 0.7226(2) 0.90704(17) 0.8659(4) 0.0848(14) Uani 1 1 d . . . . .
H8A H 0.742586 0.935104 0.839119 0.127 Uiso 1 1 calc R U . . .
H8B H 0.725707 0.909114 0.931083 0.127 Uiso 1 1 calc R U . . .
H8C H 0.692895 0.898718 0.849707 0.127 Uiso 1 1 calc R U . . .
C9 C 0.7105(2) 0.83247(19) 0.9857(3) 0.1011(16) Uani 1 1 d . . . A 1
H9A H 0.682221 0.830633 0.983521 0.152 Uiso 1 1 calc R U . A 1
H9B H 0.730523 0.857743 1.020990 0.152 Uiso 1 1 calc R U . A 1
H9C H 0.707487 0.806266 1.013435 0.152 Uiso 1 1 calc R U . A 1
C10 C 0.72803(15) 0.83680(13) 0.8911(3) 0.0533(9) Uani 1 1 d . . . . .
C11 C 0.75361(11) 0.75542(11) 0.8670(2) 0.0420(7) Uani 1 1 d . . . . .
C12 C 0.74705(12) 0.71416(12) 0.9118(2) 0.0420(7) Uani 1 1 d . . . . .
C13 C 0.76859(14) 0.69343(13) 0.8769(3) 0.0523(9) Uani 1 1 d . . . . .
H13 H 0.787844 0.705701 0.827885 0.063 Uiso 1 1 calc R U . . .
C14 C 0.76132(13) 0.65437(12) 0.9152(3) 0.0520(9) Uani 1 1 d . . . . .
H14 H 0.776352 0.640952 0.891546 0.062 Uiso 1 1 calc R U . . .
C15 C 0.71408(14) 0.65595(14) 1.0198(3) 0.0574(9) Uani 1 1 d . . . . .
H15 H 0.695339 0.643296 1.069430 0.069 Uiso 1 1 calc R U . . .
C16 C 0.72031(15) 0.69554(14) 0.9861(3) 0.0591(10) Uani 1 1 d . . . . .
H16 H 0.706502 0.709389 1.013557 0.071 Uiso 1 1 calc R U . . .
N1 N 0.79897(12) 0.99777(9) 0.4057(2) 0.0493(8) Uani 1 1 d . . . . .
N2 N 0.75359(12) 0.90618(10) 0.6901(2) 0.0549(8) Uani 1 1 d . . . . .
N3 N 0.74718(11) 0.87291(9) 0.7503(2) 0.0489(7) Uani 1 1 d . . . . .
N4 N 0.73934(10) 0.81041(9) 0.8583(2) 0.0448(7) Uani 1 1 d . . . . .
N5 N 0.73391(11) 0.77460(10) 0.9086(2) 0.0493(7) Uani 1 1 d . . . . .
N6 N 0.73374(10) 0.63508(10) 0.9845(2) 0.0432(6) Uani 1 1 d . . . . .
O1 O 0.84142(14) 0.87362(16) 0.7545(4) 0.1179(18) Uani 1 1 d . . . . .
H1A H 0.851380 0.896231 0.787981 0.177 Uiso 1 1 d R U . . .
H1B H 0.841804 0.853665 0.785666 0.177 Uiso 1 1 d R U . . .
O2 O 0.77217(12) 0.86824(9) 0.58741(19) 0.0650(8) Uani 1 1 d . . . . .
O3 O 0.77563(10) 0.76714(10) 0.79471(19) 0.0629(7) Uani 1 1 d . . . . .
O4 O 0.6406(2) 0.7228(2) 0.9929(6) 0.146(3) Uani 0.724(12) 1 d . . P . .
H4A H 0.624431 0.734732 0.984562 0.220 Uiso 0.724(12) 1 d R U P . .
H4B H 0.665481 0.739742 0.968133 0.220 Uiso 0.724(12) 1 d R U P . .
Cd1 Cd 0.76832(2) 0.82093(2) 0.70829(2) 0.03780(8) 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 N1 1.324(5) . ?
C1 C2 1.370(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 C6 1.494(5) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.316(5) . ?
C5 H5 0.9300 . ?
C6 O2 1.247(5) . ?
C6 N2 1.317(5) . ?
C7 N3 1.280(5) . ?
C7 C10 1.469(5) . ?
C7 C8 1.514(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.494(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N4 1.268(5) . ?
C11 O3 1.253(4) . ?
C11 N5 1.327(5) . ?
C11 C12 1.496(5) . ?
C12 C16 1.371(5) . ?
C12 C13 1.380(6) . ?
C13 C14 1.380(5) . ?
C13 H13 0.9300 . ?
C14 N6 1.330(5) . ?
C14 H14 0.9300 . ?
C15 N6 1.334(5) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N1 Cd1 2.366(3) 11_566 ?
N2 N3 1.386(4) . ?
N3 Cd1 2.364(3) . ?
N4 N5 1.384(4) . ?
N4 Cd1 2.372(3) . ?
N6 Cd1 2.395(3) 6_565 ?
O1 Cd1 2.386(4) . ?
O1 H1A 0.8440 . ?
O1 H1B 0.8403 . ?
O2 Cd1 2.383(3) . ?
O3 Cd1 2.388(3) . ?
O4 H4A 0.8632 . ?
O4 H4B 0.8516 . ?

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
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 C6 123.3(3) . . ?
C2 C3 C6 119.8(3) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O2 C6 N2 128.2(3) . . ?
O2 C6 C3 116.6(3) . . ?
N2 C6 C3 115.2(3) . . ?
N3 C7 C10 116.3(3) . . ?
N3 C7 C8 123.5(4) . . ?
C10 C7 C8 120.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C7 116.5(3) . . ?
N4 C10 C9 122.7(4) . . ?
C7 C10 C9 120.8(4) . . ?
O3 C11 N5 127.8(3) . . ?
O3 C11 C12 117.4(3) . . ?
N5 C11 C12 114.8(3) . . ?
C16 C12 C13 117.9(4) . . ?
C16 C12 C11 123.1(4) . . ?
C13 C12 C11 119.0(3) . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N6 C14 C13 122.8(4) . . ?
N6 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
N6 C15 C16 123.0(4) . . ?
N6 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C12 C16 C15 119.3(4) . . ?
C12 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C5 N1 C1 117.1(3) . . ?
C5 N1 Cd1 121.6(2) . 11_566 ?
C1 N1 Cd1 121.3(3) . 11_566 ?
C6 N2 N3 109.6(3) . . ?
C7 N3 N2 119.6(3) . . ?
C7 N3 Cd1 120.1(2) . . ?
N2 N3 Cd1 120.0(2) . . ?
C10 N4 N5 120.4(3) . . ?
C10 N4 Cd1 120.2(2) . . ?
N5 N4 Cd1 119.3(2) . . ?
C11 N5 N4 110.0(3) . . ?
C14 N6 C15 117.5(3) . . ?
C14 N6 Cd1 121.0(2) . 6_565 ?
C15 N6 Cd1 121.5(2) . 6_565 ?
Cd1 O1 H1A 132.1 . . ?
Cd1 O1 H1B 88.2 . . ?
H1A O1 H1B 107.1 . . ?
C6 O2 Cd1 115.1(2) . . ?
C11 O3 Cd1 114.6(2) . . ?
H4A O4 H4B 107.1 . . ?
N1 Cd1 N3 145.58(11) 12_656 . ?
N1 Cd1 N4 147.62(11) 12_656 . ?
N3 Cd1 N4 66.67(10) . . ?
N1 Cd1 O1 86.79(16) 12_656 . ?
N3 Cd1 O1 87.62(16) . . ?
N4 Cd1 O1 93.83(16) . . ?
N1 Cd1 O2 80.37(11) 12_656 . ?
N3 Cd1 O2 65.74(10) . . ?
N4 Cd1 O2 131.95(10) . . ?
O1 Cd1 O2 90.46(17) . . ?
N1 Cd1 O3 81.78(10) 12_656 . ?
N3 Cd1 O3 131.89(10) . . ?
N4 Cd1 O3 65.91(10) . . ?
O1 Cd1 O3 87.85(16) . . ?
O2 Cd1 O3 162.14(10) . . ?
N1 Cd1 N6 87.46(11) 12_656 8_654 ?
N3 Cd1 N6 97.42(11) . 8_654 ?
N4 Cd1 N6 90.76(11) . 8_654 ?
O1 Cd1 N6 174.23(15) . 8_654 ?
O2 Cd1 N6 89.07(11) . 8_654 ?
O3 Cd1 N6 90.84(11) . 8_654 ?

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
N1 C1 C2 C3 -0.4(9) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C1 C2 C3 C6 -176.2(5) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C6 C3 C4 C5 175.9(4) . . . . ?
C3 C4 C5 N1 0.9(8) . . . . ?
C4 C3 C6 O2 -158.9(4) . . . . ?
C2 C3 C6 O2 18.8(6) . . . . ?
C4 C3 C6 N2 22.3(6) . . . . ?
C2 C3 C6 N2 -160.0(4) . . . . ?
N3 C7 C10 N4 2.3(6) . . . . ?
C8 C7 C10 N4 -177.0(4) . . . . ?
N3 C7 C10 C9 -178.0(5) . . . . ?
C8 C7 C10 C9 2.7(7) . . . . ?
O3 C11 C12 C16 -173.7(4) . . . . ?
N5 C11 C12 C16 4.5(5) . . . . ?
O3 C11 C12 C13 5.9(5) . . . . ?
N5 C11 C12 C13 -175.9(3) . . . . ?
C16 C12 C13 C14 2.4(6) . . . . ?
C11 C12 C13 C14 -177.2(4) . . . . ?
C12 C13 C14 N6 0.9(6) . . . . ?
C13 C12 C16 C15 -3.5(6) . . . . ?
C11 C12 C16 C15 176.1(4) . . . . ?
N6 C15 C16 C12 1.4(7) . . . . ?
C4 C5 N1 C1 0.4(8) . . . . ?
C4 C5 N1 Cd1 -177.7(4) . . . 11_566 ?
C2 C1 N1 C5 -0.6(8) . . . . ?
C2 C1 N1 Cd1 177.5(4) . . . 11_566 ?
O2 C6 N2 N3 3.2(6) . . . . ?
C3 C6 N2 N3 -178.2(3) . . . . ?
C10 C7 N3 N2 -178.9(4) . . . . ?
C8 C7 N3 N2 0.4(7) . . . . ?
C10 C7 N3 Cd1 -4.6(5) . . . . ?
C8 C7 N3 Cd1 174.7(4) . . . . ?
C6 N2 N3 C7 -178.8(4) . . . . ?
C6 N2 N3 Cd1 7.0(4) . . . . ?
C7 C10 N4 N5 -177.3(3) . . . . ?
C9 C10 N4 N5 3.0(7) . . . . ?
C7 C10 N4 Cd1 1.1(5) . . . . ?
C9 C10 N4 Cd1 -178.6(4) . . . . ?
O3 C11 N5 N4 2.4(5) . . . . ?
C12 C11 N5 N4 -175.7(3) . . . . ?
C10 N4 N5 C11 -171.0(4) . . . . ?
Cd1 N4 N5 C11 10.6(4) . . . . ?
C13 C14 N6 C15 -2.9(6) . . . . ?
C13 C14 N6 Cd1 176.1(3) . . . 6_565 ?
C16 C15 N6 C14 1.8(6) . . . . ?
C16 C15 N6 Cd1 -177.3(3) . . . 6_565 ?
N2 C6 O2 Cd1 -11.2(6) . . . . ?
C3 C6 O2 Cd1 170.2(3) . . . . ?
N5 C11 O3 Cd1 -13.5(5) . . . . ?
C12 C11 O3 Cd1 164.4(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
_geom_hbond_publ_flag
C1 H1 O3 0.93 2.63 3.152(5) 115.9 11_566 yes
C5 H5 O2 0.93 2.60 3.090(5) 113.6 11_566 yes
C9^a H9C^a O4 0.96 2.70 3.368(10) 127.5 . yes
C14 H14 O2 0.93 2.62 3.289(5) 129.0 6_565 yes
C16 H16 O4 0.93 2.59 3.373(9) 141.8 . yes
O4 H4A N2 0.86 2.16 3.024(8) 173.7 16_666 yes
O4 H4B N5 0.85 2.25 3.092(8) 169.6 . yes

_refine_diff_density_max         2.750
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.110

