#------------------------------------------------------------------------------
#$Date: 2026-06-06 01:15:45 +0200 (Sat 06 de Jun de 2026) $
#$Revision: 306516 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7721110
loop_
_publ_author_name
'Yardan, Alper'
_publ_section_title
;
 A Ligand in the Metal Salt Sea: Extreme Metal-to-Ligand Ratios and the
 Thermodynamic Driving Force of the Halogen Bond
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00722H
_journal_year                    2026
_chemical_formula_moiety         'C18 H18 Br2 Cd2 N4 O10'
_chemical_formula_sum            'C18 H18 Br2 Cd2 N4 O10'
_chemical_formula_weight         834.99
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_method           expo2.3
_audit_update_record
;
2026-05-12 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                89.93(2)
_cell_angle_beta                 93.63(2)
_cell_angle_gamma                68.89(3)
_cell_formula_units_Z            1
_cell_length_a                   11.111(4)
_cell_length_b                   10.209(3)
_cell_length_c                   7.450(2)
_cell_measurement_reflns_used    167
_cell_measurement_temperature    298
_cell_measurement_theta_max      59.9960
_cell_measurement_theta_min      5.0064
_cell_volume                     786.5(5)
_computing_structure_refinement  EXPO2014
_computing_structure_solution    EXPO2014
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_number            167
_diffrn_reflns_theta_full        29.998
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.503
_diffrn_source_current           40
_diffrn_source_voltage           45
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_pd_proc_ls_prof_R_factor        0.0540
_pd_proc_ls_prof_wR_factor       0.0691
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.001
_refine_ls_goodness_of_fit_all   1.47
_cod_data_source_file            d6dt00722h2.cif
_cod_data_source_block           'global_CCDC3'
_cod_original_cell_volume        786.6(5)
_cod_database_code               7721110
_diffrn_radiation_tube_anode     Cu
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
C C1 0.7478 0.5310 0.0365 0.0380 1.0000 Uiso
C C2 0.6723 0.4492 -0.0114 0.0380 1.0000 Uiso
C C3 0.6956 0.3189 0.0690 0.0380 1.0000 Uiso
C C4 0.7962 0.2657 0.2035 0.0380 1.0000 Uiso
Br Br1 0.8277 0.0878 0.3161 0.0380 1.0000 Uiso
C C5 0.8714 0.3437 0.2552 0.0380 1.0000 Uiso
C C6 0.8506 0.4757 0.1733 0.0380 1.0000 Uiso
C C7 0.9330 0.5492 0.2451 0.0380 1.0000 Uiso
N N1 0.9470 0.6577 0.1767 0.0380 1.0000 Uiso
C C8 1.0205 0.7304 0.2739 0.0380 1.0000 Uiso
C C9 0.9262 0.8738 0.3313 0.0380 1.0000 Uiso
O O1 0.8305 0.9406 0.1904 0.0380 1.0000 Uiso
H H1 0.5940 0.4915 -0.1161 0.0760 1.0000 Uiso
H H2 0.6357 0.2580 0.0286 0.0760 1.0000 Uiso
H H3 0.9485 0.3030 0.3617 0.0760 1.0000 Uiso
H H4 0.9880 0.5044 0.3736 0.0760 1.0000 Uiso
H H5 1.0886 0.7463 0.1825 0.0760 1.0000 Uiso
H H6 1.0764 0.6701 0.3942 0.0760 1.0000 Uiso
H H7 0.8781 0.8579 0.4495 0.0760 1.0000 Uiso
H H8 0.9809 0.9422 0.3673 0.0760 1.0000 Uiso
H H9 0.7479 0.9374 0.2259 0.0760 1.0000 Uiso
Cd Cd1 0.8498 0.7882 -0.0744 0.0127 1.0000 Uiso
O O2 0.7194 0.6557 -0.0430 0.0380 1.0000 Uiso
Br Br2 0.4912 1.5217 -0.5116 0.0380 1.0000 Uiso
C C10 0.5390 1.3404 -0.3997 0.0380 1.0000 Uiso
H H10 0.2963 1.0003 0.2161 0.0760 1.0000 Uiso
C C11 0.4456 1.2940 -0.3413 0.0380 1.0000 Uiso
C C12 0.6704 1.2536 -0.3759 0.0380 1.0000 Uiso
H H11 0.3439 1.3617 -0.3590 0.0760 1.0000 Uiso
H H12 0.7446 1.2902 -0.4215 0.0760 1.0000 Uiso
C C13 0.4787 1.1590 -0.2579 0.0380 1.0000 Uiso
C C14 0.7058 1.1220 -0.2947 0.0380 1.0000 Uiso
C C15 0.2687 0.9348 0.1159 0.0380 1.0000 Uiso
H H13 0.4172 0.7736 0.2313 0.0760 1.0000 Uiso
C C16 0.6128 1.0696 -0.2338 0.0380 1.0000 Uiso
C C17 0.3700 1.1272 -0.2012 0.0380 1.0000 Uiso
H H14 0.2760 1.2141 -0.2274 0.0760 1.0000 Uiso
H H15 0.8078 1.0553 -0.2758 0.0760 1.0000 Uiso
Cd Cd2 0.5399 0.8308 -0.0277 0.0127 1.0000 Uiso
N N2 0.3680 1.0141 -0.1249 0.0380 1.0000 Uiso
O O3 0.3681 0.7996 0.1122 0.0380 1.0000 Uiso
H H16 0.1778 0.9246 0.1528 0.0760 1.0000 Uiso
O O4 0.6511 0.9439 -0.1590 0.0380 1.0000 Uiso
H H17 0.1699 1.1091 -0.0706 0.0760 1.0000 Uiso
C C18 0.2478 1.0049 -0.0709 0.0380 1.0000 Uiso
H H18 0.2163 0.9398 -0.1676 0.0760 1.0000 Uiso
N N3 1.0177 0.7810 -0.3295 0.0380 1.0000 Uiso
O O5 0.9521 0.7007 -0.3330 0.0380 1.0000 Uiso
O O6 1.0008 0.8648 -0.1969 0.0380 1.0000 Uiso
O O7 1.0910 0.7787 -0.4430 0.0380 1.0000 Uiso
N N4 0.6246 0.7896 0.3850 0.0380 1.0000 Uiso
O O8 0.7138 0.7648 0.4990 0.0380 1.0000 Uiso
O O9 0.6132 0.8790 0.2551 0.0380 1.0000 Uiso
O O10 0.5428 0.7324 0.3877 0.0380 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Bromine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cadmium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.54060 1.00000
1.54443 0.50000
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
C2 C1 C6 117.80 . .
C2 C1 O2 119.31 . .
C1 C2 C3 122.13 . .
C1 C2 H1 117.65 . .
C6 C1 O2 122.88 . .
C1 C6 C5 119.11 . .
C1 C6 C7 124.89 . .
C1 O2 Cd1 129.43 . .
C1 O2 Cd2 125.18 . .
C3 C2 H1 120.22 . .
C2 C3 C4 119.69 . .
C2 C3 H2 120.31 . .
C4 C3 H2 120.00 . .
C3 C4 Br1 119.92 . .
C3 C4 C5 119.79 . .
Br1 C4 C5 120.29 . .
C4 C5 C6 121.47 . .
C4 C5 H3 119.65 . .
C6 C5 H3 118.88 . .
C5 C6 C7 115.88 . .
C6 C7 N1 127.37 . .
C6 C7 H4 114.49 . .
N1 C7 H4 118.14 . .
C7 N1 C8 121.36 . .
C7 N1 Cd1 130.40 . .
C8 N1 Cd1 107.66 . .
N1 C8 C9 108.72 . .
N1 C8 H5 108.04 . .
N1 C8 H6 112.36 . .
N1 Cd1 O1 69.38 . .
N1 Cd1 O2 79.13 . .
N1 Cd1 O4 136.21 . .
N1 Cd1 O5 113.35 . .
N1 Cd1 O6 107.35 . .
C9 C8 H5 109.77 . .
C9 C8 H6 109.39 . .
C8 C9 O1 111.43 . .
C8 C9 H7 109.05 . .
C8 C9 H8 109.19 . .
H5 C8 H6 108.54 . .
O1 C9 H7 109.04 . .
O1 C9 H8 109.02 . .
C9 O1 H9 107.42 . .
C9 O1 Cd1 111.75 . .
H7 C9 H8 109.08 . .
H9 O1 Cd1 96.46 . .
O1 Cd1 O2 108.70 . .
O1 Cd1 O4 83.73 . .
O1 Cd1 O5 148.49 . .
O1 Cd1 O6 92.84 . .
O2 Cd1 O4 77.67 . .
O2 Cd1 O5 102.49 . .
O2 Cd1 O6 158.33 . .
Cd1 O2 Cd2 96.61 . .
O4 Cd1 O5 107.65 . .
O4 Cd1 O6 107.91 . .
Cd1 O4 C16 131.83 . .
Cd1 O4 Cd2 96.60 . .
O5 Cd1 O6 55.86 . .
Cd1 O5 N3 94.51 . .
Cd1 O6 N3 93.86 . .
O2 Cd2 N2 157.50 . .
O2 Cd2 O3 119.65 . .
O2 Cd2 O4 81.85 . .
O2 Cd2 O9 89.21 . .
Br2 C10 C11 120.35 . .
Br2 C10 C12 119.86 . .
C11 C10 C12 119.79 . .
C10 C11 H11 119.67 . .
C10 C11 C13 121.45 . .
C10 C12 H12 119.99 . .
C10 C12 C14 120.16 . .
H10 C15 O3 110.22 . .
H10 C15 H16 108.46 . .
H10 C15 C18 109.74 . .
H11 C11 C13 118.88 . .
C11 C13 C16 119.03 . .
C11 C13 C17 114.68 . .
H12 C12 C14 119.85 . .
C12 C14 C16 121.92 . .
C12 C14 H15 119.90 . .
C16 C13 C17 126.28 . .
C13 C16 C14 117.66 . .
C13 C16 O4 122.74 . .
C13 C17 H14 113.64 . .
C13 C17 N2 129.48 . .
C16 C14 H15 118.18 . .
C14 C16 O4 119.60 . .
O3 C15 H16 110.14 . .
O3 C15 C18 108.91 . .
C15 O3 H13 110.92 . .
C15 O3 Cd2 106.56 . .
H16 C15 C18 109.36 . .
C15 C18 N2 110.16 . .
C15 C18 H17 109.69 . .
C15 C18 H18 108.38 . .
H13 O3 Cd2 93.86 . .
C16 O4 Cd2 130.74 . .
H14 C17 N2 116.87 . .
C17 N2 Cd2 125.87 . .
C17 N2 C18 121.08 . .
N2 Cd2 O3 75.93 . .
N2 Cd2 O4 84.40 . .
N2 Cd2 O9 108.67 . .
Cd2 N2 C18 112.49 . .
O3 Cd2 O4 158.32 . .
O3 Cd2 O9 87.36 . .
O4 Cd2 O9 90.42 . .
Cd2 O9 N4 117.14 . .
N2 C18 H17 111.85 . .
N2 C18 H18 108.90 . .
H17 C18 H18 107.76 . .
O5 N3 O6 115.77 . .
O5 N3 O7 122.36 . .
O6 N3 O7 121.87 . .
O8 N4 O9 119.29 . .
O8 N4 O10 122.51 . .
O9 N4 O10 118.20 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.413449 .
C1 C6 1.431078 .
C1 O2 1.325048 .
C2 C3 1.387366 .
C2 H1 1.092683 .
C3 C4 1.402932 .
C3 H2 1.091947 .
C4 Br1 1.904724 .
C4 C5 1.385029 .
C5 C6 1.413766 .
C5 H3 1.092712 .
C6 C7 1.456328 .
C7 N1 1.281673 .
C7 H4 1.105757 .
N1 C8 1.451086 .
N1 Cd1 2.268323 .
C8 C9 1.542225 .
C8 H5 1.102999 .
C8 H6 1.104549 .
C9 O1 1.425679 .
C9 H7 1.099562 .
C9 H8 1.102113 .
O1 H9 0.982425 .
O1 Cd1 2.485455 .
Cd1 O2 2.331854 .
Cd1 O4 2.255556 .
Cd1 O5 2.313589 .
Cd1 O6 2.322443 .
O2 Cd2 2.155862 .
Br2 C10 1.905911 .
C10 C11 1.379713 .
C10 C12 1.408489 .
H10 C15 1.104591 .
C11 H11 1.091127 .
C11 C13 1.422640 .
C12 H12 1.091615 .
C12 C14 1.383594 .
C13 C16 1.439421 .
C13 C17 1.445914 .
C14 C16 1.420334 .
C14 H15 1.091571 .
C15 O3 1.424691 .
C15 H16 1.102996 .
C15 C18 1.529309 .
H13 O3 0.994572 .
C16 O4 1.309110 .
C17 H14 1.105584 .
C17 N2 1.293373 .
Cd2 N2 2.218286 .
Cd2 O3 2.349064 .
Cd2 O4 2.235323 .
Cd2 O9 2.327809 .
N2 C18 1.453881 .
H17 C18 1.104321 .
C18 H18 1.104840 .
N3 O5 1.277787 .
N3 O6 1.286059 .
N3 O7 1.205174 .
N4 O8 1.215810 .
N4 O9 1.298388 .
N4 O10 1.246585 .
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
C6 C1 C2 C3 -0.31 . . . .
C6 C1 C2 H1 -179.84 . . . .
O2 C1 C2 C3 -178.84 . . . .
O2 C1 C2 H1 1.62 . . . .
C2 C1 C6 C5 -0.59 . . . .
C2 C1 C6 C7 -176.60 . . . .
O2 C1 C6 C5 177.89 . . . .
O2 C1 C6 C7 1.88 . . . .
C2 C1 O2 Cd1 -158.35 . . . .
C2 C1 O2 Cd2 62.03 . . . .
C6 C1 O2 Cd1 23.20 . . . .
C6 C1 O2 Cd2 -116.43 . . . .
C1 C2 C3 C4 0.56 . . . .
C1 C2 C3 H2 -179.71 . . . .
H1 C2 C3 C4 -179.92 . . . .
H1 C2 C3 H2 -0.19 . . . .
C2 C3 C4 Br1 179.41 . . . .
C2 C3 C4 C5 0.11 . . . .
H2 C3 C4 Br1 -0.32 . . . .
H2 C3 C4 C5 -179.61 . . . .
C3 C4 C5 C6 -1.04 . . . .
C3 C4 C5 H3 178.82 . . . .
Br1 C4 C5 C6 179.67 . . . .
Br1 C4 C5 H3 -0.48 . . . .
C4 C5 C6 C1 1.28 . . . .
C4 C5 C6 C7 177.63 . . . .
H3 C5 C6 C1 -178.58 . . . .
H3 C5 C6 C7 -2.22 . . . .
C1 C6 C7 N1 -15.81 . . . .
C1 C6 C7 H4 163.80 . . . .
C5 C6 C7 N1 168.07 . . . .
C5 C6 C7 H4 -12.32 . . . .
C6 C7 N1 C8 172.41 . . . .
C6 C7 N1 Cd1 2.25 . . . .
H4 C7 N1 C8 -7.19 . . . .
H4 C7 N1 Cd1 -177.35 . . . .
C7 N1 C8 C9 -109.58 . . . .
C7 N1 C8 H5 131.34 . . . .
C7 N1 C8 H6 11.64 . . . .
Cd1 N1 C8 C9 62.57 . . . .
Cd1 N1 C8 H5 -56.50 . . . .
Cd1 N1 C8 H6 -176.20 . . . .
C7 N1 Cd1 O1 127.71 . . . .
C7 N1 Cd1 O2 12.81 . . . .
C7 N1 Cd1 O4 71.84 . . . .
C7 N1 Cd1 O5 -86.22 . . . .
C7 N1 Cd1 O6 -145.85 . . . .
C8 N1 Cd1 O1 -43.49 . . . .
C8 N1 Cd1 O2 -158.38 . . . .
C8 N1 Cd1 O4 -99.36 . . . .
C8 N1 Cd1 O5 102.59 . . . .
C8 N1 Cd1 O6 42.96 . . . .
N1 C8 C9 O1 -42.43 . . . .
N1 C8 C9 H7 77.99 . . . .
N1 C8 C9 H8 -162.91 . . . .
H5 C8 C9 O1 75.56 . . . .
H5 C8 C9 H7 -164.02 . . . .
H5 C8 C9 H8 -44.92 . . . .
H6 C8 C9 O1 -165.45 . . . .
H6 C8 C9 H7 -45.04 . . . .
H6 C8 C9 H8 74.06 . . . .
C8 C9 O1 H9 108.74 . . . .
C8 C9 O1 Cd1 4.14 . . . .
H7 C9 O1 H9 -11.69 . . . .
H7 C9 O1 Cd1 -116.29 . . . .
H8 C9 O1 H9 -130.68 . . . .
H8 C9 O1 Cd1 124.71 . . . .
C9 O1 Cd1 N1 21.07 . . . .
C9 O1 Cd1 O2 91.19 . . . .
C9 O1 Cd1 O4 165.88 . . . .
C9 O1 Cd1 O5 -80.26 . . . .
C9 O1 Cd1 O6 -86.41 . . . .
H9 O1 Cd1 N1 -90.62 . . . .
H9 O1 Cd1 O2 -20.50 . . . .
H9 O1 Cd1 O4 54.19 . . . .
H9 O1 Cd1 O5 168.05 . . . .
H9 O1 Cd1 O6 161.91 . . . .
N1 Cd1 O2 C1 -25.56 . . . .
N1 Cd1 O2 Cd2 122.23 . . . .
O1 Cd1 O2 C1 -89.23 . . . .
O1 Cd1 O2 Cd2 58.56 . . . .
O4 Cd1 O2 C1 -168.16 . . . .
O4 Cd1 O2 Cd2 -20.37 . . . .
O5 Cd1 O2 C1 86.21 . . . .
O5 Cd1 O2 Cd2 -126.00 . . . .
O6 Cd1 O2 C1 84.26 . . . .
O6 Cd1 O2 Cd2 -127.95 . . . .
N1 Cd1 O4 C16 130.19 . . . .
N1 Cd1 O4 Cd2 -39.92 . . . .
O1 Cd1 O4 C16 78.98 . . . .
O1 Cd1 O4 Cd2 -91.12 . . . .
O2 Cd1 O4 C16 -170.28 . . . .
O2 Cd1 O4 Cd2 19.61 . . . .
O5 Cd1 O4 C16 -70.92 . . . .
O5 Cd1 O4 Cd2 118.98 . . . .
O6 Cd1 O4 C16 -11.99 . . . .
O6 Cd1 O4 Cd2 177.91 . . . .
N1 Cd1 O5 N3 -96.15 . . . .
O1 Cd1 O5 N3 -7.85 . . . .
O2 Cd1 O5 N3 -179.55 . . . .
O4 Cd1 O5 N3 99.60 . . . .
O6 Cd1 O5 N3 -0.42 . . . .
N1 Cd1 O6 N3 107.27 . . . .
O1 Cd1 O6 N3 176.54 . . . .
O2 Cd1 O6 N3 2.72 . . . .
O4 Cd1 O6 N3 -99.13 . . . .
O5 Cd1 O6 N3 0.42 . . . .
C1 O2 Cd2 N2 -137.06 . . . .
C1 O2 Cd2 O3 -7.01 . . . .
C1 O2 Cd2 O4 170.04 . . . .
C1 O2 Cd2 O9 79.50 . . . .
Cd1 O2 Cd2 N2 73.18 . . . .
Cd1 O2 Cd2 O3 -156.76 . . . .
Cd1 O2 Cd2 O4 20.28 . . . .
Cd1 O2 Cd2 O9 -70.26 . . . .
Br2 C10 C11 H11 -0.17 . . . .
Br2 C10 C11 C13 179.81 . . . .
C12 C10 C11 H11 179.57 . . . .
C12 C10 C11 C13 -0.45 . . . .
Br2 C10 C12 H12 0.00 . . . .
Br2 C10 C12 C14 179.97 . . . .
C11 C10 C12 H12 -179.75 . . . .
C11 C10 C12 C14 0.22 . . . .
C10 C11 C13 C16 0.20 . . . .
C10 C11 C13 C17 178.84 . . . .
H11 C11 C13 C16 -179.81 . . . .
H11 C11 C13 C17 -1.17 . . . .
C10 C12 C14 C16 0.26 . . . .
C10 C12 C14 H15 -179.62 . . . .
H12 C12 C14 C16 -179.77 . . . .
H12 C12 C14 H15 0.35 . . . .
C11 C13 C16 C14 0.26 . . . .
C11 C13 C16 O4 -179.74 . . . .
C17 C13 C16 C14 -178.21 . . . .
C17 C13 C16 O4 1.79 . . . .
C11 C13 C17 H14 -1.64 . . . .
C11 C13 C17 N2 178.86 . . . .
C16 C13 C17 H14 176.88 . . . .
C16 C13 C17 N2 -2.61 . . . .
C12 C14 C16 C13 -0.49 . . . .
C12 C14 C16 O4 179.51 . . . .
H15 C14 C16 C13 179.39 . . . .
H15 C14 C16 O4 -0.61 . . . .
H10 C15 O3 H13 28.35 . . . .
H10 C15 O3 Cd2 -72.54 . . . .
H16 C15 O3 H13 -91.29 . . . .
H16 C15 O3 Cd2 167.82 . . . .
C18 C15 O3 H13 148.79 . . . .
C18 C15 O3 Cd2 47.90 . . . .
H10 C15 C18 N2 63.36 . . . .
H10 C15 C18 H17 -60.18 . . . .
H10 C15 C18 H18 -177.58 . . . .
O3 C15 C18 N2 -57.37 . . . .
O3 C15 C18 H17 179.09 . . . .
O3 C15 C18 H18 61.68 . . . .
H16 C15 C18 N2 -177.77 . . . .
H16 C15 C18 H17 58.69 . . . .
H16 C15 C18 H18 -58.72 . . . .
C13 C16 O4 Cd1 -172.45 . . . .
C13 C16 O4 Cd2 -5.47 . . . .
C14 C16 O4 Cd1 7.55 . . . .
C14 C16 O4 Cd2 174.53 . . . .
C13 C17 N2 Cd2 6.49 . . . .
C13 C17 N2 C18 177.33 . . . .
H14 C17 N2 Cd2 -172.99 . . . .
H14 C17 N2 C18 -2.14 . . . .
O2 Cd2 N2 C17 -59.13 . . . .
O2 Cd2 N2 C18 129.35 . . . .
O3 Cd2 N2 C17 164.16 . . . .
O3 Cd2 N2 C18 -7.36 . . . .
O4 Cd2 N2 C17 -6.63 . . . .
O4 Cd2 N2 C18 -178.16 . . . .
O9 Cd2 N2 C17 81.91 . . . .
O9 Cd2 N2 C18 -89.61 . . . .
O2 Cd2 O3 C15 174.84 . . . .
O2 Cd2 O3 H13 61.67 . . . .
N2 Cd2 O3 C15 -22.73 . . . .
N2 Cd2 O3 H13 -135.90 . . . .
O4 Cd2 O3 C15 2.78 . . . .
O4 Cd2 O3 H13 -110.39 . . . .
O9 Cd2 O3 C15 87.26 . . . .
O9 Cd2 O3 H13 -25.91 . . . .
O2 Cd2 O4 Cd1 -21.00 . . . .
O2 Cd2 O4 C16 168.73 . . . .
N2 Cd2 O4 Cd1 176.86 . . . .
N2 Cd2 O4 C16 6.59 . . . .
O3 Cd2 O4 Cd1 152.04 . . . .
O3 Cd2 O4 C16 -18.24 . . . .
O9 Cd2 O4 Cd1 68.14 . . . .
O9 Cd2 O4 C16 -102.13 . . . .
O2 Cd2 O9 N4 -68.91 . . . .
N2 Cd2 O9 N4 125.01 . . . .
O3 Cd2 O9 N4 50.82 . . . .
O4 Cd2 O9 N4 -150.76 . . . .
C17 N2 C18 C15 -136.84 . . . .
C17 N2 C18 H17 -14.57 . . . .
C17 N2 C18 H18 104.43 . . . .
Cd2 N2 C18 C15 35.14 . . . .
Cd2 N2 C18 H17 157.41 . . . .
Cd2 N2 C18 H18 -83.59 . . . .
O6 N3 O5 Cd1 0.71 . . . .
O7 N3 O5 Cd1 -179.28 . . . .
O5 N3 O6 Cd1 -0.70 . . . .
O7 N3 O6 Cd1 179.29 . . . .
O8 N4 O9 Cd2 143.47 . . . .
O10 N4 O9 Cd2 -36.66 . . . .
