# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_a
_database_code_depnum_ccdc_archive 'CCDC 1537926'
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-08-13 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 H14 Cd N3 O8, 3(H2 O)'
_chemical_formula_sum            'C17 H20 Cd N3 O11'
_chemical_formula_weight         554.76

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'
Cd Cd 0.1185 4.6533 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.0192(8)
_cell_length_b                   10.9995(10)
_cell_length_c                   11.4502(7)
_cell_angle_alpha                70.565(7)
_cell_angle_beta                 69.674(6)
_cell_angle_gamma                63.328(8)
_cell_volume                     1033.59(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2291
_cell_measurement_theta_min      4.2190
_cell_measurement_theta_max      70.5820

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             558
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    9.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7578
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.212
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_full        67.076
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3685
_reflns_number_gt                3058
_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      'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0870P)²+0.0895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3685
_refine_ls_number_parameters     320
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.007
_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
Cd1 Cd 0.18071(6) 0.74836(5) 0.08987(4) 0.03633(19) Uani 1 1 d . . . . .
O1 O 0.0664(6) 0.7840(5) -0.0730(5) 0.0458(12) Uani 1 1 d . . . . .
O2 O 0.0755(7) 0.6806(6) -0.2150(5) 0.0562(15) Uani 1 1 d . . . . .
O3 O 0.1641(8) 0.4383(6) -0.2462(5) 0.0563(14) Uani 1 1 d . . . . .
H3 H 0.131765 0.517589 -0.235117 0.085 Uiso 1 1 calc R U . . .
O4 O 0.2770(9) 0.2263(7) -0.1456(6) 0.0692(18) Uani 1 1 d . . . . .
O5 O 0.5991(6) 0.2830(5) 0.0667(5) 0.0454(12) Uani 1 1 d . . . . .
O6 O 0.6489(7) 0.0604(6) 0.1674(5) 0.0609(16) Uani 1 1 d . . . . .
O7 O 0.1830(7) 0.9645(5) 0.0622(5) 0.0493(13) Uani 1 1 d D . . . .
H7A H 0.220(9) 0.982(9) -0.018(2) 0.074 Uiso 1 1 d D U . . .
H7B H 0.100(6) 1.036(6) 0.065(8) 0.074 Uiso 1 1 d D U . . .
O8 O -0.0543(6) 0.8191(7) 0.2211(5) 0.0526(14) Uani 1 1 d D . . . .
H8A H -0.136(5) 0.826(9) 0.209(10) 0.079 Uiso 1 1 d D U . . .
H8B H -0.097(9) 0.891(6) 0.252(9) 0.079 Uiso 1 1 d D U . . .
N1 N 0.1990(6) 0.5332(6) 0.0794(5) 0.0349(12) Uani 1 1 d . . . . .
N2 N 0.2785(7) 0.3201(6) 0.0522(5) 0.0380(13) Uani 1 1 d . . . . .
H2 H 0.317385 0.230656 0.066417 0.046 Uiso 1 1 calc R U . . .
N3 N 0.3091(7) 0.6650(6) 0.2468(6) 0.0428(14) Uani 1 1 d . . . . .
C1 C 0.1004(8) 0.6792(8) -0.1138(6) 0.0423(17) Uani 1 1 d . . . . .
C2 C 0.1741(7) 0.5391(7) -0.0347(6) 0.0353(14) Uani 1 1 d . . . . .
C3 C 0.2223(8) 0.4070(7) -0.0523(7) 0.0385(15) Uani 1 1 d . . . . .
C4 C 0.2242(9) 0.3494(9) -0.1518(7) 0.0473(18) Uani 1 1 d . . . . .
C5 C 0.2627(8) 0.3977(7) 0.1280(6) 0.0353(14) Uani 1 1 d . . . . .
C6 C 0.3006(8) 0.3380(7) 0.2546(6) 0.0343(14) Uani 1 1 d . . . . .
C7 C 0.1885(9) 0.3870(8) 0.3585(7) 0.0457(17) Uani 1 1 d . . . . .
H7 H 0.094174 0.456897 0.347688 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2190(11) 0.3299(10) 0.4805(8) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.145804 0.363905 0.550474 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3561(11) 0.2243(9) 0.4961(7) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.374204 0.185298 0.577391 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4682(9) 0.1747(8) 0.3931(7) 0.0450(17) Uani 1 1 d . . . . .
H10 H 0.560759 0.102400 0.404983 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4414(8) 0.2340(7) 0.2706(6) 0.0358(14) Uani 1 1 d . . . . .
C12 C 0.5729(8) 0.1885(7) 0.1598(6) 0.0369(15) Uani 1 1 d . . . . .
C13 C 0.4396(8) 0.5554(8) 0.2384(6) 0.0420(16) Uani 1 1 d . . . . .
H13 H 0.480193 0.522078 0.163710 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5203(8) 0.4866(8) 0.3338(6) 0.0386(15) Uani 1 1 d . . . . .
H14 H 0.611703 0.409774 0.322515 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4621(9) 0.5345(8) 0.4464(7) 0.0448(17) Uani 1 1 d . . . . .
C16 C 0.3240(12) 0.6505(10) 0.4551(9) 0.074(3) Uani 1 1 d . . . . .
H16 H 0.280198 0.686381 0.528520 0.089 Uiso 1 1 calc R U . . .
C17 C 0.2536(12) 0.7109(10) 0.3565(9) 0.073(3) Uani 1 1 d . . . . .
H17 H 0.162191 0.788166 0.364964 0.088 Uiso 1 1 calc R U . . .
O9 O 0.6201(9) -0.0255(7) -0.1498(8) 0.0697(18) Uani 1 1 d D . . . .
H9A H 0.527(4) 0.027(9) -0.149(12) 0.105 Uiso 1 1 d D U . . .
H9B H 0.643(11) 0.025(9) -0.124(11) 0.105 Uiso 1 1 d D U . . .
O10 O 0.8822(11) 0.0001(11) 0.3690(11) 0.106(3) Uani 1 1 d D . . . .
H10A H 0.929(14) 0.055(11) 0.348(16) 0.158 Uiso 1 1 d D U . . .
H10B H 0.945(14) -0.074(8) 0.404(15) 0.158 Uiso 1 1 d D U . . .
O11 O 0.1203(13) 0.0871(12) 0.3645(12) 0.127(4) Uani 1 1 d D . . . .
H11A H 0.176(15) 0.031(18) 0.417(11) 0.190 Uiso 1 1 d D U . . .
H11B H 0.191(13) 0.080(19) 0.296(8) 0.190 Uiso 1 1 d D 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
Cd1 O8 2.255(5) . ?
Cd1 N3 2.274(6) . ?
Cd1 O5 2.276(5) 2_665 ?
Cd1 O7 2.301(6) . ?
Cd1 N1 2.331(6) . ?
Cd1 O1 2.353(5) . ?
O1 C1 1.249(9) . ?
O2 C1 1.261(9) . ?
O3 C4 1.306(9) . ?
O3 H3 0.8200 . ?
O4 C4 1.198(10) . ?
O5 C12 1.264(9) . ?
O6 C12 1.255(9) . ?
O7 H7A 0.850(10) . ?
O7 H7B 0.848(10) . ?
O8 H8A 0.846(10) . ?
O8 H8B 0.846(10) . ?
N1 C5 1.333(9) . ?
N1 C2 1.389(8) . ?
N2 C5 1.336(9) . ?
N2 C3 1.373(9) . ?
N2 H2 0.8600 . ?
N3 C13 1.322(9) . ?
N3 C17 1.352(10) . ?
C1 C2 1.501(10) . ?
C2 C3 1.372(10) . ?
C3 C4 1.469(10) . ?
C5 C6 1.484(9) . ?
C6 C7 1.386(10) . ?
C6 C11 1.387(10) . ?
C7 C8 1.406(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.505(9) . ?
C13 C14 1.391(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(11) . ?
C15 C15 1.473(14) 2_666 ?
C16 C17 1.359(11) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O9 H9A 0.848(10) . ?
O9 H9B 0.849(10) . ?
O10 H10A 0.850(10) . ?
O10 H10B 0.848(10) . ?
O11 H11A 0.855(10) . ?
O11 H11B 0.852(10) . ?

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
O8 Cd1 N3 94.6(2) . . ?
O8 Cd1 O5 169.2(2) . 2_665 ?
N3 Cd1 O5 92.9(2) . 2_665 ?
O8 Cd1 O7 87.9(2) . . ?
N3 Cd1 O7 89.6(2) . . ?
O5 Cd1 O7 84.42(19) 2_665 . ?
O8 Cd1 N1 100.0(2) . . ?
N3 Cd1 N1 96.2(2) . . ?
O5 Cd1 N1 86.95(19) 2_665 . ?
O7 Cd1 N1 169.84(18) . . ?
O8 Cd1 O1 89.74(19) . . ?
N3 Cd1 O1 167.74(19) . . ?
O5 Cd1 O1 84.52(19) 2_665 . ?
O7 Cd1 O1 102.00(19) . . ?
N1 Cd1 O1 71.77(18) . . ?
C1 O1 Cd1 116.3(4) . . ?
C4 O3 H3 109.5 . . ?
C12 O5 Cd1 124.8(4) . 2_665 ?
Cd1 O7 H7A 101(7) . . ?
Cd1 O7 H7B 120(7) . . ?
H7A O7 H7B 98.0(16) . . ?
Cd1 O8 H8A 125(6) . . ?
Cd1 O8 H8B 127(6) . . ?
H8A O8 H8B 94.5(15) . . ?
C5 N1 C2 104.9(6) . . ?
C5 N1 Cd1 140.7(5) . . ?
C2 N1 Cd1 111.4(4) . . ?
C5 N2 C3 108.6(6) . . ?
C5 N2 H2 125.7 . . ?
C3 N2 H2 125.7 . . ?
C13 N3 C17 116.2(6) . . ?
C13 N3 Cd1 119.1(5) . . ?
C17 N3 Cd1 124.3(5) . . ?
O1 C1 O2 125.5(7) . . ?
O1 C1 C2 117.5(6) . . ?
O2 C1 C2 116.9(7) . . ?
C3 C2 N1 109.9(6) . . ?
C3 C2 C1 131.4(6) . . ?
N1 C2 C1 118.6(6) . . ?
C2 C3 N2 105.2(6) . . ?
C2 C3 C4 134.4(7) . . ?
N2 C3 C4 120.4(7) . . ?
O4 C4 O3 121.9(7) . . ?
O4 C4 C3 121.3(7) . . ?
O3 C4 C3 116.9(7) . . ?
N1 C5 N2 111.4(6) . . ?
N1 C5 C6 125.2(6) . . ?
N2 C5 C6 123.2(6) . . ?
C7 C6 C11 120.4(6) . . ?
C7 C6 C5 117.8(6) . . ?
C11 C6 C5 121.8(6) . . ?
C6 C7 C8 119.3(7) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 119.5(7) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 119.7(6) . . ?
C6 C11 C12 122.4(6) . . ?
C10 C11 C12 117.7(6) . . ?
O6 C12 O5 125.1(6) . . ?
O6 C12 C11 117.7(6) . . ?
O5 C12 C11 117.2(6) . . ?
N3 C13 C14 124.4(6) . . ?
N3 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 116.6(7) . . ?
C14 C15 C15 122.5(9) . 2_666 ?
C16 C15 C15 120.9(9) . 2_666 ?
C17 C16 C15 120.2(8) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N3 C17 C16 123.7(8) . . ?
N3 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
H9A O9 H9B 98.0(16) . . ?
H10A O10 H10B 101.0(16) . . ?
H11A O11 H11B 97.9(16) . . ?

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
Cd1 O1 C1 O2 -165.7(6) . . . . ?
Cd1 O1 C1 C2 15.6(8) . . . . ?
C5 N1 C2 C3 0.4(7) . . . . ?
Cd1 N1 C2 C3 165.1(5) . . . . ?
C5 N1 C2 C1 179.2(6) . . . . ?
Cd1 N1 C2 C1 -16.2(7) . . . . ?
O1 C1 C2 C3 179.2(7) . . . . ?
O2 C1 C2 C3 0.4(12) . . . . ?
O1 C1 C2 N1 0.8(10) . . . . ?
O2 C1 C2 N1 -178.0(6) . . . . ?
N1 C2 C3 N2 -0.6(8) . . . . ?
C1 C2 C3 N2 -179.1(7) . . . . ?
N1 C2 C3 C4 179.5(8) . . . . ?
C1 C2 C3 C4 1.0(14) . . . . ?
C5 N2 C3 C2 0.5(8) . . . . ?
C5 N2 C3 C4 -179.6(6) . . . . ?
C2 C3 C4 O4 178.5(9) . . . . ?
N2 C3 C4 O4 -1.4(12) . . . . ?
C2 C3 C4 O3 -2.3(13) . . . . ?
N2 C3 C4 O3 177.8(7) . . . . ?
C2 N1 C5 N2 -0.1(8) . . . . ?
Cd1 N1 C5 N2 -157.1(5) . . . . ?
C2 N1 C5 C6 -175.5(6) . . . . ?
Cd1 N1 C5 C6 27.5(11) . . . . ?
C3 N2 C5 N1 -0.3(8) . . . . ?
C3 N2 C5 C6 175.2(6) . . . . ?
N1 C5 C6 C7 48.1(10) . . . . ?
N2 C5 C6 C7 -126.7(7) . . . . ?
N1 C5 C6 C11 -133.6(7) . . . . ?
N2 C5 C6 C11 51.6(10) . . . . ?
C11 C6 C7 C8 -0.1(12) . . . . ?
C5 C6 C7 C8 178.2(7) . . . . ?
C6 C7 C8 C9 -2.0(14) . . . . ?
C7 C8 C9 C10 1.8(15) . . . . ?
C8 C9 C10 C11 0.4(14) . . . . ?
C7 C6 C11 C10 2.4(11) . . . . ?
C5 C6 C11 C10 -175.9(7) . . . . ?
C7 C6 C11 C12 -172.9(7) . . . . ?
C5 C6 C11 C12 8.8(10) . . . . ?
C9 C10 C11 C6 -2.5(12) . . . . ?
C9 C10 C11 C12 173.0(7) . . . . ?
Cd1 O5 C12 O6 -14.6(11) 2_665 . . . ?
Cd1 O5 C12 C11 164.6(4) 2_665 . . . ?
C6 C11 C12 O6 -137.4(7) . . . . ?
C10 C11 C12 O6 47.3(10) . . . . ?
C6 C11 C12 O5 43.3(10) . . . . ?
C10 C11 C12 O5 -132.1(7) . . . . ?
C17 N3 C13 C14 0.2(12) . . . . ?
Cd1 N3 C13 C14 -173.2(6) . . . . ?
N3 C13 C14 C15 -0.1(12) . . . . ?
C13 C14 C15 C16 0.0(12) . . . . ?
C13 C14 C15 C15 178.3(9) . . . 2_666 ?
C14 C15 C16 C17 -0.2(16) . . . . ?
C15 C15 C16 C17 -178.4(12) 2_666 . . . ?
C13 N3 C17 C16 -0.3(16) . . . . ?
Cd1 N3 C17 C16 172.7(10) . . . . ?
C15 C16 C17 N3 0(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
O3 H3 O2 0.82 1.69 2.511(8) 176.7 . yes
O7 H7A O6 0.850(10) 1.82(4) 2.610(8) 155(8) 2_665 yes
O7 H7B O1 0.848(10) 1.94(2) 2.778(7) 169(10) 2_575 yes
O8 H8A O4 0.846(10) 2.14(3) 2.934(9) 157(8) 2_565 yes
O8 H8A O6 0.846(10) 2.53(8) 3.060(8) 121(7) 1_465 yes
O8 H8B O10 0.846(10) 1.98(4) 2.755(11) 152(8) 1_465 yes
N2 H2 O9 0.86 2.03 2.865(9) 164.3 2_655 yes
O9 H9A O4 0.848(10) 2.48(3) 3.305(10) 165(9) . yes
O9 H9A O6 0.848(10) 2.45(8) 2.968(10) 120(8) 2_655 yes
O9 H9B O7 0.849(10) 2.15(5) 2.891(9) 145(9) 2_665 yes
O10 H10A O11 0.850(10) 2.18(8) 2.922(17) 146(13) 1_655 yes
O10 H10B O11 0.848(10) 2.47(17) 2.873(17) 110(14) 2_656 yes
O11 H11A O10 0.855(10) 2.26(12) 2.873(17) 129(14) 2_656 yes
O11 H11B O9 0.852(10) 2.05(4) 2.889(13) 169(16) 2_655 yes

_refine_diff_density_max         1.170
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.144

