# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2291179'
loop_
_audit_author_name
_audit_author_address
'Gao-Peng Li'
;Shanxi Normal University
China
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H15 Cd N3 O7'
_chemical_formula_weight         521.75

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'
Cd Cd -0.8075 1.2024 '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      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                   9.6549(7)
_cell_length_b                   10.4770(8)
_cell_length_c                   10.7029(8)
_cell_angle_alpha                98.353(2)
_cell_angle_beta                 113.1100(10)
_cell_angle_gamma                96.380(2)
_cell_volume                     968.24(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.592
_cell_measurement_theta_max      30.448

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.179
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11105
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.746
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4420
_reflns_number_gt                4214
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0255P)²+0.5658P] 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         4420
_refine_ls_number_parameters     282
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.068
_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
Cd1 Cd 0.10054(2) 0.41762(2) 0.15501(2) 0.02538(6) Uani 1 1 d D . . . .
O1 O 0.09137(15) 0.83945(15) 0.64915(14) 0.0326(3) Uani 1 1 d . . . . .
O2 O 0.55951(17) 0.83799(17) 0.64597(15) 0.0372(3) Uani 1 1 d . . . . .
O3 O 0.32493(18) 0.37848(16) 0.14371(16) 0.0380(3) Uani 1 1 d . . . . .
O6 O 0.86908(16) 0.40274(15) -0.03189(16) 0.0343(3) Uani 1 1 d . . . . .
O5 O 0.84528(17) 0.36342(18) 0.15448(17) 0.0432(4) Uani 1 1 d . . . . .
O4 O 0.12240(17) 0.27710(18) -0.04430(17) 0.0420(4) Uani 1 1 d . . . . .
N3 N 0.32616(18) 0.83166(16) 0.65165(15) 0.0253(3) Uani 1 1 d . . . . .
O1W O 0.14514(19) 0.24911(18) 0.2773(2) 0.0474(4) Uani 1 1 d D . . . .
H1WA H 0.0735 0.2224 0.2998 0.071 Uiso 1 1 d DR U . . .
H1WB H 0.2118 0.2019 0.3090 0.071 Uiso 1 1 d DR U . . .
N1 N 0.1622(2) 0.59437(17) 0.32861(16) 0.0309(4) Uani 1 1 d . . . . .
N2 N 0.11787(19) 0.70614(17) 0.29062(16) 0.0290(3) Uani 1 1 d . . . . .
H2 H 0.0615 0.7108 0.2067 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4648(2) 0.96734(16) 0.92924(17) 0.0204(3) Uani 1 1 d . . . . .
C15 C 0.5223(2) 0.33841(18) 0.0159(2) 0.0260(4) Uani 1 1 d . . . . .
H15 H 0.5643 0.3674 0.1117 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3646(2) 0.30337(19) -0.0573(2) 0.0264(4) Uani 1 1 d . . . . .
C6 C 0.2292(2) 0.86462(18) 0.71591(18) 0.0242(4) Uani 1 1 d . . . . .
C10 C 0.3040(2) 0.93196(17) 0.86335(18) 0.0220(3) Uani 1 1 d . . . . .
C8 C 0.5580(2) 0.93915(17) 0.85884(18) 0.0222(3) Uani 1 1 d . . . . .
C16 C 0.6176(2) 0.33071(18) -0.0524(2) 0.0258(4) Uani 1 1 d . . . . .
C20 C 0.7875(2) 0.36863(18) 0.0298(2) 0.0270(4) Uani 1 1 d . . . . .
C13 C 0.2638(2) 0.3199(2) 0.0188(2) 0.0301(4) Uani 1 1 d . . . . .
C19 C 0.3025(2) 0.2585(2) -0.2002(2) 0.0361(5) Uani 1 1 d . . . . .
H19 H 0.1969 0.2338 -0.2499 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7145(2) 0.97598(19) 0.92554(19) 0.0271(4) Uani 1 1 d . . . . .
H12 H 0.7747 0.9577 0.8778 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4865(2) 0.86660(19) 0.71233(19) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.1713(2) 0.80855(19) 0.39790(19) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.2458(2) 0.6259(2) 0.4661(2) 0.0321(4) Uani 1 1 d . . . . .
C3 C 0.2535(2) 0.75933(19) 0.51142(18) 0.0259(4) Uani 1 1 d . . . . .
C11 C 0.2160(2) 0.95913(19) 0.93517(19) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.1100 0.9342 0.8908 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5548(2) 0.2873(2) -0.1955(2) 0.0356(5) Uani 1 1 d . . . . .
H17 H 0.6183 0.2831 -0.2419 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3978(3) 0.2505(3) -0.2689(2) 0.0417(5) Uani 1 1 d . . . . .
H18 H 0.3559 0.2202 -0.3646 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1398(3) 0.9416(2) 0.3837(3) 0.0473(6) Uani 1 1 d . . . . .
H5A H 0.2324 0.9988 0.3991 0.071 Uiso 1 1 calc R U . . .
H5B H 0.1025 0.9744 0.4508 0.071 Uiso 1 1 calc R U . . .
H5C H 0.0640 0.9383 0.2919 0.071 Uiso 1 1 calc R U . . .
C1 C 0.3132(4) 0.5284(3) 0.5490(3) 0.0615(8) Uani 1 1 d . . . . .
H1A H 0.2595 0.5112 0.6054 0.092 Uiso 1 1 calc R U . . .
H1B H 0.4194 0.5627 0.6076 0.092 Uiso 1 1 calc R U . . .
H1C H 0.3042 0.4484 0.4876 0.092 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
Cd1 N1 2.2635(16) . ?
Cd1 O3 2.2945(15) . ?
Cd1 O6 2.3114(15) 1_455 ?
Cd1 O1W 2.3265(17) . ?
Cd1 O5 2.4644(16) 1_455 ?
Cd1 O6 2.5032(15) 2_665 ?
Cd1 O4 2.5045(17) . ?
Cd1 C13 2.718(2) . ?
Cd1 C20 2.7332(19) 1_455 ?
O1 C6 1.213(2) . ?
O2 C7 1.212(2) . ?
O3 C13 1.254(3) . ?
O6 C20 1.264(2) . ?
O6 Cd1 2.3114(15) 1_655 ?
O6 Cd1 2.5033(15) 2_665 ?
O6 O6 2.847(3) 2_765 ?
O5 C20 1.241(3) . ?
O5 Cd1 2.4644(16) 1_655 ?
O4 C13 1.255(3) . ?
N3 C7 1.403(2) . ?
N3 C6 1.406(2) . ?
N3 C3 1.430(2) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
N1 C2 1.339(2) . ?
N1 N2 1.354(2) . ?
N2 C4 1.338(2) . ?
N2 H2 0.8600 . ?
C9 C10 1.408(2) . ?
C9 C8 1.411(2) . ?
C9 C9 1.418(3) 2_677 ?
C15 C16 1.384(3) . ?
C15 C14 1.386(3) . ?
C15 H15 0.9300 . ?
C14 C19 1.389(3) . ?
C14 C13 1.503(3) . ?
C6 C10 1.476(2) . ?
C10 C11 1.377(3) . ?
C8 C12 1.373(3) . ?
C8 C7 1.483(2) . ?
C16 C17 1.388(3) . ?
C16 C20 1.498(3) . ?
C20 Cd1 2.7333(19) 1_655 ?
C19 C18 1.387(3) . ?
C19 H19 0.9300 . ?
C12 C11 1.398(3) 2_677 ?
C12 H12 0.9300 . ?
C4 C3 1.374(3) . ?
C4 C5 1.476(3) . ?
C2 C3 1.395(3) . ?
C2 C1 1.488(3) . ?
C11 C12 1.398(3) 2_677 ?
C11 H11 0.9300 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
N1 Cd1 O3 107.04(6) . . ?
N1 Cd1 O6 114.72(6) . 1_455 ?
O3 Cd1 O6 126.13(5) . 1_455 ?
N1 Cd1 O1W 101.49(7) . . ?
O3 Cd1 O1W 80.32(6) . . ?
O6 Cd1 O1W 120.55(6) 1_455 . ?
N1 Cd1 O5 90.31(6) . 1_455 ?
O3 Cd1 O5 156.96(6) . 1_455 ?
O6 Cd1 O5 54.37(5) 1_455 1_455 ?
O1W Cd1 O5 81.47(6) . 1_455 ?
N1 Cd1 O6 80.17(6) . 2_665 ?
O3 Cd1 O6 83.28(5) . 2_665 ?
O6 Cd1 O6 72.38(6) 1_455 2_665 ?
O1W Cd1 O6 163.26(5) . 2_665 ?
O5 Cd1 O6 115.25(5) 1_455 2_665 ?
N1 Cd1 O4 156.40(6) . . ?
O3 Cd1 O4 54.29(5) . . ?
O6 Cd1 O4 75.17(5) 1_455 . ?
O1W Cd1 O4 90.04(6) . . ?
O5 Cd1 O4 111.90(6) 1_455 . ?
O6 Cd1 O4 83.02(5) 2_665 . ?
N1 Cd1 C13 131.34(7) . . ?
O3 Cd1 C13 27.35(6) . . ?
O6 Cd1 C13 99.59(6) 1_455 . ?
O1W Cd1 C13 88.23(6) . . ?
O5 Cd1 C13 138.34(6) 1_455 . ?
O6 Cd1 C13 78.60(5) 2_665 . ?
O4 Cd1 C13 27.41(6) . . ?
N1 Cd1 C20 104.67(6) . 1_455 ?
O3 Cd1 C20 147.38(6) . 1_455 ?
O6 Cd1 C20 27.42(5) 1_455 1_455 ?
O1W Cd1 C20 100.74(6) . 1_455 ?
O5 Cd1 C20 26.99(6) 1_455 1_455 ?
O6 Cd1 C20 94.85(5) 2_665 1_455 ?
O4 Cd1 C20 93.11(5) . 1_455 ?
C13 Cd1 C20 120.30(6) . 1_455 ?
C13 O3 Cd1 95.47(12) . . ?
C20 O6 Cd1 95.20(12) . 1_655 ?
C20 O6 Cd1 137.40(13) . 2_665 ?
Cd1 O6 Cd1 107.62(6) 1_655 2_665 ?
C20 O6 O6 136.12(15) . 2_765 ?
Cd1 O6 O6 56.93(5) 1_655 2_765 ?
Cd1 O6 O6 50.69(5) 2_665 2_765 ?
C20 O5 Cd1 88.67(12) . 1_655 ?
C13 O4 Cd1 85.81(13) . . ?
C7 N3 C6 125.53(15) . . ?
C7 N3 C3 117.84(15) . . ?
C6 N3 C3 116.61(15) . . ?
Cd1 O1W H1WA 114.4 . . ?
Cd1 O1W H1WB 141.1 . . ?
H1WA O1W H1WB 104.5 . . ?
C2 N1 N2 106.03(16) . . ?
C2 N1 Cd1 137.13(14) . . ?
N2 N1 Cd1 116.54(11) . . ?
C4 N2 N1 112.59(16) . . ?
C4 N2 H2 123.7 . . ?
N1 N2 H2 123.7 . . ?
C10 C9 C8 121.95(16) . . ?
C10 C9 C9 119.0(2) . 2_677 ?
C8 C9 C9 119.1(2) . 2_677 ?
C16 C15 C14 120.62(18) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C14 C19 119.46(18) . . ?
C15 C14 C13 119.30(18) . . ?
C19 C14 C13 121.19(18) . . ?
O1 C6 N3 119.73(16) . . ?
O1 C6 C10 123.52(17) . . ?
N3 C6 C10 116.74(16) . . ?
C11 C10 C9 120.68(16) . . ?
C11 C10 C6 119.76(16) . . ?
C9 C10 C6 119.56(16) . . ?
C12 C8 C9 120.60(16) . . ?
C12 C8 C7 119.67(16) . . ?
C9 C8 C7 119.71(16) . . ?
C15 C16 C17 119.69(18) . . ?
C15 C16 C20 119.31(17) . . ?
C17 C16 C20 120.99(17) . . ?
O5 C20 O6 121.56(18) . . ?
O5 C20 C16 120.05(17) . . ?
O6 C20 C16 118.37(18) . . ?
O5 C20 Cd1 64.34(11) . 1_655 ?
O6 C20 Cd1 57.37(10) . 1_655 ?
C16 C20 Cd1 173.15(14) . 1_655 ?
O3 C13 O4 122.31(19) . . ?
O3 C13 C14 118.23(18) . . ?
O4 C13 C14 119.45(19) . . ?
O3 C13 Cd1 57.18(10) . . ?
O4 C13 Cd1 66.78(11) . . ?
C14 C13 Cd1 164.82(14) . . ?
C18 C19 C14 120.05(19) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C8 C12 C11 120.39(17) . 2_677 ?
C8 C12 H12 119.8 . . ?
C11 C12 H12 119.8 2_677 . ?
O2 C7 N3 120.42(17) . . ?
O2 C7 C8 123.28(17) . . ?
N3 C7 C8 116.30(15) . . ?
N2 C4 C3 105.11(17) . . ?
N2 C4 C5 123.14(18) . . ?
C3 C4 C5 131.76(18) . . ?
N1 C2 C3 108.39(17) . . ?
N1 C2 C1 122.82(19) . . ?
C3 C2 C1 128.79(19) . . ?
C4 C3 C2 107.87(16) . . ?
C4 C3 N3 125.44(17) . . ?
C2 C3 N3 126.59(17) . . ?
C10 C11 C12 120.28(17) . 2_677 ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 2_677 . ?
C18 C17 C16 120.01(19) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
C2 N1 N2 C4 0.8(2) . . . . ?
Cd1 N1 N2 C4 -174.01(13) . . . . ?
C16 C15 C14 C19 0.9(3) . . . . ?
C16 C15 C14 C13 -176.65(18) . . . . ?
C7 N3 C6 O1 173.25(18) . . . . ?
C3 N3 C6 O1 -5.1(3) . . . . ?
C7 N3 C6 C10 -5.4(3) . . . . ?
C3 N3 C6 C10 176.27(16) . . . . ?
C8 C9 C10 C11 179.10(17) . . . . ?
C9 C9 C10 C11 -0.6(3) 2_677 . . . ?
C8 C9 C10 C6 -0.7(3) . . . . ?
C9 C9 C10 C6 179.66(19) 2_677 . . . ?
O1 C6 C10 C11 5.7(3) . . . . ?
N3 C6 C10 C11 -175.64(17) . . . . ?
O1 C6 C10 C9 -174.50(18) . . . . ?
N3 C6 C10 C9 4.1(3) . . . . ?
C10 C9 C8 C12 179.39(17) . . . . ?
C9 C9 C8 C12 -0.9(3) 2_677 . . . ?
C10 C9 C8 C7 -1.9(3) . . . . ?
C9 C9 C8 C7 177.78(19) 2_677 . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C14 C15 C16 C20 -179.69(17) . . . . ?
Cd1 O5 C20 O6 -4.4(2) 1_655 . . . ?
Cd1 O5 C20 C16 174.06(16) 1_655 . . . ?
Cd1 O6 C20 O5 4.7(2) 1_655 . . . ?
Cd1 O6 C20 O5 -118.6(2) 2_665 . . . ?
O6 O6 C20 O5 -41.2(3) 2_765 . . . ?
Cd1 O6 C20 C16 -173.77(14) 1_655 . . . ?
Cd1 O6 C20 C16 63.0(3) 2_665 . . . ?
O6 O6 C20 C16 140.32(18) 2_765 . . . ?
Cd1 O6 C20 Cd1 -123.23(19) 2_665 . . 1_655 ?
O6 O6 C20 Cd1 -45.91(16) 2_765 . . 1_655 ?
C15 C16 C20 O5 24.4(3) . . . . ?
C17 C16 C20 O5 -155.2(2) . . . . ?
C15 C16 C20 O6 -157.13(18) . . . . ?
C17 C16 C20 O6 23.3(3) . . . . ?
Cd1 O3 C13 O4 -15.6(2) . . . . ?
Cd1 O3 C13 C14 163.18(15) . . . . ?
Cd1 O4 C13 O3 14.3(2) . . . . ?
Cd1 O4 C13 C14 -164.53(17) . . . . ?
C15 C14 C13 O3 7.8(3) . . . . ?
C19 C14 C13 O3 -169.7(2) . . . . ?
C15 C14 C13 O4 -173.40(18) . . . . ?
C19 C14 C13 O4 9.1(3) . . . . ?
C15 C14 C13 Cd1 76.0(6) . . . . ?
C19 C14 C13 Cd1 -101.5(6) . . . . ?
C15 C14 C19 C18 -0.8(3) . . . . ?
C13 C14 C19 C18 176.7(2) . . . . ?
C9 C8 C12 C11 0.7(3) . . . 2_677 ?
C7 C8 C12 C11 -178.04(18) . . . 2_677 ?
C6 N3 C7 O2 -176.88(19) . . . . ?
C3 N3 C7 O2 1.4(3) . . . . ?
C6 N3 C7 C8 2.9(3) . . . . ?
C3 N3 C7 C8 -178.77(16) . . . . ?
C12 C8 C7 O2 -0.6(3) . . . . ?
C9 C8 C7 O2 -179.29(19) . . . . ?
C12 C8 C7 N3 179.60(17) . . . . ?
C9 C8 C7 N3 0.9(3) . . . . ?
N1 N2 C4 C3 -0.5(2) . . . . ?
N1 N2 C4 C5 179.7(2) . . . . ?
N2 N1 C2 C3 -0.7(2) . . . . ?
Cd1 N1 C2 C3 172.45(15) . . . . ?
N2 N1 C2 C1 178.5(3) . . . . ?
Cd1 N1 C2 C1 -8.3(4) . . . . ?
N2 C4 C3 C2 0.1(2) . . . . ?
C5 C4 C3 C2 179.8(2) . . . . ?
N2 C4 C3 N3 -176.70(18) . . . . ?
C5 C4 C3 N3 3.0(4) . . . . ?
N1 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 -178.7(3) . . . . ?
N1 C2 C3 N3 177.14(18) . . . . ?
C1 C2 C3 N3 -2.0(4) . . . . ?
C7 N3 C3 C4 -107.0(2) . . . . ?
C6 N3 C3 C4 71.4(3) . . . . ?
C7 N3 C3 C2 76.8(3) . . . . ?
C6 N3 C3 C2 -104.8(2) . . . . ?
C9 C10 C11 C12 0.9(3) . . . 2_677 ?
C6 C10 C11 C12 -179.38(18) . . . 2_677 ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C20 C16 C17 C18 178.8(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C14 C19 C18 C17 -0.1(4) . . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2291180'
loop_
_audit_author_name
_audit_author_address
'Gao-Peng Li'
;Shanxi Normal University
China
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H15 Cd N3 O8'
_chemical_formula_weight         537.75

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'
Cd Cd -0.8075 1.2024 '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      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                   9.7966(6)
_cell_length_b                   10.2903(7)
_cell_length_c                   10.4954(7)
_cell_angle_alpha                96.946(2)
_cell_angle_beta                 96.6190(10)
_cell_angle_gamma                111.5650(10)
_cell_volume                     962.03(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2288
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.89

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17204
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4732
_reflns_number_gt                4450
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0255P)²+0.7020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_number_reflns         4732
_refine_ls_number_parameters     298
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.150
_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
Cd1 Cd 0.60245(2) 0.15605(2) 0.41700(2) 0.02095(5) Uani 1 1 d D . . . .
O6 O -0.36120(16) -0.04272(16) 0.29152(18) 0.0335(4) Uani 1 1 d . . . . .
O5 O -0.16885(16) 0.15157(16) 0.38649(16) 0.0285(3) Uani 1 1 d . U . . .
O1 O 1.04986(18) 0.63039(16) 0.83878(18) 0.0365(4) Uani 1 1 d . . . . .
O2 O 0.59931(16) 0.65478(15) 0.84935(16) 0.0294(3) Uani 1 1 d . . . . .
O4 O 0.37730(16) -0.02401(16) 0.40030(16) 0.0292(3) Uani 1 1 d . . . . .
O1W O 0.6370(2) 0.2762(2) 0.2423(2) 0.0420(4) Uani 1 1 d G . . . .
H1WA H 0.5866 0.3265 0.2287 0.063 Uiso 1 1 d DG U . . .
H1WB H 0.7252 0.3285 0.2355 0.063 Uiso 1 1 d DG U . . .
O3 O 0.34723(18) 0.16920(17) 0.3647(2) 0.0409(4) Uani 1 1 d . . . . .
N3 N 0.82521(19) 0.64784(16) 0.83281(17) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.6564(2) 0.32946(18) 0.59080(17) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.6020(2) 0.28828(18) 0.69885(18) 0.0265(4) Uani 1 1 d . . . . .
H2 H 0.5394 0.2043 0.7004 0.032 Uiso 1 1 calc R U . . .
O7 O -0.13802(19) -0.40552(18) 0.2004(2) 0.0489(5) Uani 1 1 d . . . . .
H7 H -0.0716 -0.4359 0.1992 0.073 Uiso 1 1 calc R U . . .
C20 C -0.2232(2) 0.0244(2) 0.3297(2) 0.0229(4) Uani 1 1 d . U . . .
C15 C 0.0337(2) 0.0265(2) 0.34409(19) 0.0214(4) Uani 1 1 d . . . . .
H15 H 0.086(3) 0.135(3) 0.391(2) 0.026 Uiso 1 1 d . U . . .
C2 C 0.7466(2) 0.4656(2) 0.6264(2) 0.0275(4) Uani 1 1 d . . . . .
C16 C -0.1195(2) -0.0505(2) 0.31001(18) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.6561(2) 0.3921(2) 0.8023(2) 0.0257(4) Uani 1 1 d . . . . .
C3 C 0.7505(2) 0.5076(2) 0.7585(2) 0.0236(4) Uani 1 1 d . . . . .
C10 C 1.2050(2) 0.9134(2) 0.9691(2) 0.0233(4) Uani 1 1 d . . . . .
H10 H 1.2620 0.8615 0.9482 0.028 Uiso 1 1 calc R U . . .
C17 C -0.1743(2) -0.1948(2) 0.2625(2) 0.0257(4) Uani 1 1 d . . . . .
H17 H -0.2766 -0.2460 0.2395 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0523(2) 0.85102(19) 0.93699(18) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.9793(2) 0.7023(2) 0.8667(2) 0.0232(4) Uani 1 1 d . . . . .
C7 C 0.7330(2) 0.7182(2) 0.87005(19) 0.0213(4) Uani 1 1 d . . . . .
C12 C 0.9648(2) 0.92872(18) 0.96811(17) 0.0170(3) Uani 1 1 d . . . . .
C8 C 0.8082(2) 0.86731(19) 0.93677(18) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.7249(2) 0.9452(2) 0.9670(2) 0.0229(4) Uani 1 1 d . . . . .
H9 H 0.6215 0.9040 0.9449 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2949(2) 0.0416(2) 0.36808(19) 0.0224(4) Uani 1 1 d . . . . .
C14 C 0.1301(2) -0.0424(2) 0.33141(19) 0.0208(4) Uani 1 1 d . . . . .
C18 C -0.0771(2) -0.2631(2) 0.2492(2) 0.0276(4) Uani 1 1 d . . . . .
C19 C 0.0756(2) -0.1872(2) 0.2851(2) 0.0254(4) Uani 1 1 d . . . . .
H19 H 0.1409 -0.2333 0.2781 0.030 Uiso 1 1 calc R U . . .
C1 C 0.8226(4) 0.5512(3) 0.5321(3) 0.0528(8) Uani 1 1 d . . . . .
H1A H 0.8240 0.4889 0.4568 0.079 Uiso 1 1 calc R U . . .
H1B H 0.9229 0.6113 0.5723 0.079 Uiso 1 1 calc R U . . .
H1C H 0.7698 0.6087 0.5062 0.079 Uiso 1 1 calc R U . . .
C5 C 0.6131(3) 0.3727(3) 0.9313(2) 0.0427(6) Uani 1 1 d . . . . .
H5A H 0.5364 0.4079 0.9427 0.064 Uiso 1 1 calc R U . . .
H5B H 0.6984 0.4239 0.9983 0.064 Uiso 1 1 calc R U . . .
H5C H 0.5767 0.2736 0.9366 0.064 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
Cd1 N1 2.2557(17) . ?
Cd1 O4 2.2709(15) . ?
Cd1 O5 2.3156(14) 1_655 ?
Cd1 O1W 2.3215(18) . ?
Cd1 O6 2.4570(16) 1_655 ?
Cd1 O4 2.5106(16) 2_656 ?
Cd1 O3 2.5538(17) . ?
Cd1 C20 2.7122(19) 1_655 ?
O6 C20 1.260(3) . ?
O6 Cd1 2.4571(16) 1_455 ?
O5 C20 1.256(3) . ?
O5 Cd1 2.3157(14) 1_455 ?
O1 C6 1.217(2) . ?
O2 C7 1.208(2) . ?
O4 C13 1.271(2) . ?
O4 Cd1 2.5106(16) 2_656 ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8499 . ?
O3 C13 1.228(3) . ?
N3 C6 1.388(3) . ?
N3 C7 1.409(2) . ?
N3 C3 1.430(2) . ?
N1 C2 1.331(3) . ?
N1 N2 1.356(2) . ?
N2 C4 1.331(3) . ?
N2 H2 0.8600 . ?
O7 C18 1.368(3) . ?
O7 H7 0.8200 . ?
C20 C16 1.501(3) . ?
C20 Cd1 2.7123(19) 1_455 ?
C15 C14 1.382(3) . ?
C15 C16 1.394(3) . ?
C15 H15 1.06(2) . ?
C2 C3 1.393(3) . ?
C2 C1 1.487(3) . ?
C16 C17 1.383(3) . ?
C4 C3 1.378(3) . ?
C4 C5 1.479(3) . ?
C10 C11 1.374(3) . ?
C10 C9 1.400(3) 2_777 ?
C10 H10 0.9300 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9300 . ?
C11 C12 1.409(2) . ?
C11 C6 1.483(2) . ?
C7 C8 1.476(2) . ?
C12 C8 1.408(3) . ?
C12 C12 1.410(3) 2_777 ?
C8 C9 1.374(3) . ?
C9 C10 1.400(3) 2_777 ?
C9 H9 0.9300 . ?
C13 C14 1.501(3) . ?
C14 C19 1.387(3) . ?
C18 C19 1.389(3) . ?
C19 H19 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
N1 Cd1 O4 113.75(6) . . ?
N1 Cd1 O5 104.59(6) . 1_655 ?
O4 Cd1 O5 130.58(5) . 1_655 ?
N1 Cd1 O1W 103.90(7) . . ?
O4 Cd1 O1W 116.20(6) . . ?
O5 Cd1 O1W 81.44(6) 1_655 . ?
N1 Cd1 O6 153.50(7) . 1_655 ?
O4 Cd1 O6 78.07(5) . 1_655 ?
O5 Cd1 O6 54.91(5) 1_655 1_655 ?
O1W Cd1 O6 90.31(7) . 1_655 ?
N1 Cd1 O4 79.43(6) . 2_656 ?
O4 Cd1 O4 72.97(6) . 2_656 ?
O5 Cd1 O4 85.21(5) 1_655 2_656 ?
O1W Cd1 O4 166.65(5) . 2_656 ?
O6 Cd1 O4 81.98(5) 1_655 2_656 ?
N1 Cd1 O3 88.21(7) . . ?
O4 Cd1 O3 53.41(5) . . ?
O5 Cd1 O3 159.37(6) 1_655 . ?
O1W Cd1 O3 79.78(6) . . ?
O6 Cd1 O3 116.63(6) 1_655 . ?
O4 Cd1 O3 113.42(5) 2_656 . ?
N1 Cd1 C20 129.01(7) . 1_655 ?
O4 Cd1 C20 103.75(6) . 1_655 ?
O5 Cd1 C20 27.52(6) 1_655 1_655 ?
O1W Cd1 C20 88.10(6) . 1_655 ?
O6 Cd1 C20 27.65(6) 1_655 1_655 ?
O4 Cd1 C20 80.00(5) 2_656 1_655 ?
O3 Cd1 C20 142.74(6) . 1_655 ?
C20 O6 Cd1 87.52(12) . 1_455 ?
C20 O5 Cd1 94.10(12) . 1_455 ?
C13 O4 Cd1 98.44(12) . . ?
C13 O4 Cd1 133.70(13) . 2_656 ?
Cd1 O4 Cd1 107.03(6) . 2_656 ?
Cd1 O1W H1WA 118.2 . . ?
Cd1 O1W H1WB 118.6 . . ?
H1WA O1W H1WB 104.5 . . ?
C13 O3 Cd1 86.24(12) . . ?
C6 N3 C7 125.07(16) . . ?
C6 N3 C3 118.87(16) . . ?
C7 N3 C3 116.02(16) . . ?
C2 N1 N2 105.89(16) . . ?
C2 N1 Cd1 137.10(15) . . ?
N2 N1 Cd1 116.28(12) . . ?
C4 N2 N1 112.60(17) . . ?
C4 N2 H2 123.7 . . ?
N1 N2 H2 123.7 . . ?
C18 O7 H7 109.5 . . ?
O5 C20 O6 122.30(18) . . ?
O5 C20 C16 118.44(18) . . ?
O6 C20 C16 119.24(18) . . ?
O5 C20 Cd1 58.38(10) . 1_455 ?
O6 C20 Cd1 64.83(11) . 1_455 ?
C16 C20 Cd1 168.33(14) . 1_455 ?
C14 C15 C16 119.58(18) . . ?
C14 C15 H15 114.5(13) . . ?
C16 C15 H15 125.5(13) . . ?
N1 C2 C3 108.91(18) . . ?
N1 C2 C1 122.0(2) . . ?
C3 C2 C1 129.04(19) . . ?
C17 C16 C15 120.05(18) . . ?
C17 C16 C20 120.86(17) . . ?
C15 C16 C20 119.06(18) . . ?
N2 C4 C3 105.25(18) . . ?
N2 C4 C5 122.51(19) . . ?
C3 C4 C5 132.23(19) . . ?
C4 C3 C2 107.33(17) . . ?
C4 C3 N3 125.56(18) . . ?
C2 C3 N3 126.79(18) . . ?
C11 C10 C9 120.37(17) . 2_777 ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 2_777 . ?
C16 C17 C18 120.08(18) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C10 C11 C12 120.29(17) . . ?
C10 C11 C6 119.90(17) . . ?
C12 C11 C6 119.79(17) . . ?
O1 C6 N3 120.89(18) . . ?
O1 C6 C11 122.28(19) . . ?
N3 C6 C11 116.83(16) . . ?
O2 C7 N3 119.72(17) . . ?
O2 C7 C8 123.43(18) . . ?
N3 C7 C8 116.83(17) . . ?
C8 C12 C11 121.49(16) . . ?
C8 C12 C12 119.1(2) . 2_777 ?
C11 C12 C12 119.4(2) . 2_777 ?
C9 C8 C12 120.59(17) . . ?
C9 C8 C7 119.78(17) . . ?
C12 C8 C7 119.63(16) . . ?
C8 C9 C10 120.23(18) . 2_777 ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 2_777 . ?
O3 C13 O4 121.68(18) . . ?
O3 C13 C14 120.44(18) . . ?
O4 C13 C14 117.87(18) . . ?
C15 C14 C19 120.58(18) . . ?
C15 C14 C13 119.14(18) . . ?
C19 C14 C13 120.27(17) . . ?
O7 C18 C17 117.32(19) . . ?
O7 C18 C19 122.59(19) . . ?
C17 C18 C19 120.09(19) . . ?
C14 C19 C18 119.60(18) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
C2 N1 N2 C4 -1.1(2) . . . . ?
Cd1 N1 N2 C4 170.79(14) . . . . ?
Cd1 O5 C20 O6 11.5(2) 1_455 . . . ?
Cd1 O5 C20 C16 -167.02(15) 1_455 . . . ?
Cd1 O6 C20 O5 -10.8(2) 1_455 . . . ?
Cd1 O6 C20 C16 167.70(16) 1_455 . . . ?
N2 N1 C2 C3 1.4(2) . . . . ?
Cd1 N1 C2 C3 -167.88(17) . . . . ?
N2 N1 C2 C1 -177.0(3) . . . . ?
Cd1 N1 C2 C1 13.8(4) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C14 C15 C16 C20 177.35(18) . . . . ?
O5 C20 C16 C17 172.2(2) . . . . ?
O6 C20 C16 C17 -6.4(3) . . . . ?
Cd1 C20 C16 C17 101.1(7) 1_455 . . . ?
O5 C20 C16 C15 -5.9(3) . . . . ?
O6 C20 C16 C15 175.58(19) . . . . ?
Cd1 C20 C16 C15 -76.9(7) 1_455 . . . ?
N1 N2 C4 C3 0.3(2) . . . . ?
N1 N2 C4 C5 180.0(2) . . . . ?
N2 C4 C3 C2 0.6(2) . . . . ?
C5 C4 C3 C2 -179.1(3) . . . . ?
N2 C4 C3 N3 174.49(19) . . . . ?
C5 C4 C3 N3 -5.1(4) . . . . ?
N1 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 C4 177.0(3) . . . . ?
N1 C2 C3 N3 -175.1(2) . . . . ?
C1 C2 C3 N3 3.1(4) . . . . ?
C6 N3 C3 C4 113.1(2) . . . . ?
C7 N3 C3 C4 -64.7(3) . . . . ?
C6 N3 C3 C2 -74.2(3) . . . . ?
C7 N3 C3 C2 108.1(2) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C20 C16 C17 C18 -177.8(2) . . . . ?
C9 C10 C11 C12 0.0(3) 2_777 . . . ?
C9 C10 C11 C6 178.65(19) 2_777 . . . ?
C7 N3 C6 O1 174.4(2) . . . . ?
C3 N3 C6 O1 -3.1(3) . . . . ?
C7 N3 C6 C11 -6.0(3) . . . . ?
C3 N3 C6 C11 176.53(17) . . . . ?
C10 C11 C6 O1 2.1(3) . . . . ?
C12 C11 C6 O1 -179.3(2) . . . . ?
C10 C11 C6 N3 -177.50(19) . . . . ?
C12 C11 C6 N3 1.1(3) . . . . ?
C6 N3 C7 O2 -170.73(19) . . . . ?
C3 N3 C7 O2 6.8(3) . . . . ?
C6 N3 C7 C8 7.6(3) . . . . ?
C3 N3 C7 C8 -174.83(17) . . . . ?
C10 C11 C12 C8 -179.80(18) . . . . ?
C6 C11 C12 C8 1.6(3) . . . . ?
C10 C11 C12 C12 0.3(3) . . . 2_777 ?
C6 C11 C12 C12 -178.3(2) . . . 2_777 ?
C11 C12 C8 C9 -179.46(18) . . . . ?
C12 C12 C8 C9 0.4(3) 2_777 . . . ?
C11 C12 C8 C7 0.1(3) . . . . ?
C12 C12 C8 C7 -180.0(2) 2_777 . . . ?
O2 C7 C8 C9 -6.5(3) . . . . ?
N3 C7 C8 C9 175.17(18) . . . . ?
O2 C7 C8 C12 173.87(19) . . . . ?
N3 C7 C8 C12 -4.4(3) . . . . ?
C12 C8 C9 C10 -0.8(3) . . . 2_777 ?
C7 C8 C9 C10 179.65(18) . . . 2_777 ?
Cd1 O3 C13 O4 4.7(2) . . . . ?
Cd1 O3 C13 C14 -174.14(17) . . . . ?
Cd1 O4 C13 O3 -5.3(2) . . . . ?
Cd1 O4 C13 O3 118.1(2) 2_656 . . . ?
Cd1 O4 C13 C14 173.54(15) . . . . ?
Cd1 O4 C13 C14 -63.0(2) 2_656 . . . ?
C16 C15 C14 C19 0.0(3) . . . . ?
C16 C15 C14 C13 179.85(17) . . . . ?
O3 C13 C14 C15 -25.6(3) . . . . ?
O4 C13 C14 C15 155.56(19) . . . . ?
O3 C13 C14 C19 154.2(2) . . . . ?
O4 C13 C14 C19 -24.6(3) . . . . ?
C16 C17 C18 O7 -179.4(2) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C15 C14 C19 C18 1.1(3) . . . . ?
C13 C14 C19 C18 -178.76(19) . . . . ?
O7 C18 C19 C14 178.7(2) . . . . ?
C17 C18 C19 C14 -1.5(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
O1W H1WA O2 0.85 1.99 2.766(2) 150.6 2_666
O7 H7 O1 0.82 2.09 2.755(2) 138.7 2_656

_refine_diff_density_max         0.818
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.076

