#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/88/2238847.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2238847
loop_
_publ_author_name
'Kubono, Koji'
'Tani, Keita'
'Yokoi, Kunihiko'
'Shinmyozu, Teruo'
'Goto, Kenta'
_publ_section_title
;
 Di-{μ}₂-acetato-1:2{κ}²O:O';2:3{κ}²O:O'-bis{{μ}₂-4,4'-dichloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2{κ}⁶O,N,N',O':O,O';2:3{κ}⁶O,O':O,N,N',O'-tricadmium
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m629
_journal_page_last               m630
_journal_paper_doi               10.1107/S1600536813029413
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd3 (C19 H18 Cl2 N2 O2)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C42 H42 Cd3 Cl4 N4 O8'
_chemical_formula_sum            'C42 H42 Cd3 Cl4 N4 O8'
_chemical_formula_weight         1209.83
_chemical_name_systematic
Di-μ₂-acetato-1:2κ²O:O';2:3κ²O:O'-bis{μ₂-4,4'-dichloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2κ⁶O,N,N',O':O,O';2:3κ⁶O,O':O,N,N',O'-tricadmium(II)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.3078(15)
_cell_length_b                   11.2651(8)
_cell_length_c                   20.535(3)
_cell_measurement_reflns_used    65865
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.16
_cell_volume                     4466.5(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1993)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAPID-HR'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70676
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0430P)²+1.9282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                4990
_reflns_number_total             5107
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cq2008.cif
_cod_data_source_block           I
_cod_database_code               2238847
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd1 0.362773(5) 0.859740(9) 0.441968(5) 0.02095(5) Uani d . 1.0 8
Cd Cd2 0.5000 1.0000 0.5000 0.01883(5) Uani d . 1.0 4
Cl Cl1 0.51482(2) 1.15865(3) 0.144318(18) 0.02734(8) Uani d . 1.0 8
Cl Cl2 0.20809(2) 1.33156(4) 0.66126(2) 0.03710(10) Uani d . 1.0 8
O O1 0.45450(5) 0.95298(10) 0.40088(5) 0.0225(2) Uani d . 1.0 8
O O2 0.38433(5) 0.99130(10) 0.52101(6) 0.0257(3) Uani d . 1.0 8
O O3 0.40248(6) 0.70129(10) 0.48903(5) 0.0250(3) Uani d . 1.0 8
O O4 0.49801(6) 0.79948(11) 0.51990(7) 0.0299(3) Uani d . 1.0 8
N N1 0.32621(6) 0.85897(10) 0.33787(6) 0.0212(3) Uani d . 1.0 8
N N2 0.25153(6) 0.89528(12) 0.46924(6) 0.0251(3) Uani d . 1.0 8
C C1 0.46601(7) 0.99631(12) 0.34260(7) 0.0194(3) Uani d . 1.0 8
C C2 0.52539(7) 1.06800(13) 0.33204(7) 0.0226(3) Uani d . 1.0 8
C C3 0.53978(8) 1.11685(13) 0.27195(7) 0.0237(3) Uani d . 1.0 8
C C4 0.49576(7) 1.09536(13) 0.21952(7) 0.0214(3) Uani d . 1.0 8
C C5 0.43805(7) 1.02528(13) 0.22745(7) 0.0206(3) Uani d . 1.0 8
C C6 0.42155(7) 0.97504(12) 0.28852(7) 0.0192(3) Uani d . 1.0 8
C C7 0.35682(7) 0.90848(13) 0.28945(7) 0.0208(3) Uani d . 1.0 8
C C8 0.26034(8) 0.79767(13) 0.32396(8) 0.0269(3) Uani d . 1.0 8
C C9 0.19671(8) 0.84468(14) 0.36087(8) 0.0258(3) Uani d . 1.0 8
C C10 0.19962(8) 0.82302(16) 0.43504(8) 0.0300(4) Uani d . 1.0 8
C C11 0.18625(9) 0.97609(16) 0.34678(9) 0.0350(4) Uani d . 1.0 8
C C12 0.13541(9) 0.7716(3) 0.33557(11) 0.0470(6) Uani d . 1.0 8
C C13 0.22970(8) 0.97577(17) 0.50828(8) 0.0267(3) Uani d . 1.0 8
C C14 0.26924(7) 1.06011(15) 0.54673(7) 0.0243(3) Uani d . 1.0 8
C C15 0.22917(8) 1.14259(15) 0.58208(8) 0.0276(4) Uani d . 1.0 8
C C16 0.25948(8) 1.22761(15) 0.62020(7) 0.0280(4) Uani d . 1.0 8
C C17 0.33148(8) 1.23407(15) 0.62587(8) 0.0290(4) Uani d . 1.0 8
C C18 0.37173(8) 1.15406(15) 0.59164(8) 0.0264(4) Uani d . 1.0 8
C C19 0.34295(8) 1.06565(14) 0.55137(7) 0.0224(3) Uani d . 1.0 8
C C20 0.45884(8) 0.71155(13) 0.52040(7) 0.0230(3) Uani d . 1.0 8
C C21 0.47888(10) 0.60752(18) 0.56294(10) 0.0379(4) Uani d . 1.0 8
H H2 0.5561 1.0827 0.3673 0.0271 Uiso calc R 1.0 8
H H3 0.5797 1.1651 0.2663 0.0284 Uiso calc R 1.0 8
H H5 0.4088 1.0104 0.1912 0.0247 Uiso calc R 1.0 8
H H7 0.3342 0.9006 0.2486 0.0250 Uiso calc R 1.0 8
H H8A 0.2661 0.7125 0.3345 0.0322 Uiso calc R 1.0 8
H H8B 0.2510 0.8036 0.2767 0.0322 Uiso calc R 1.0 8
H H10A 0.1534 0.8400 0.4538 0.0360 Uiso calc R 1.0 8
H H10B 0.2099 0.7381 0.4429 0.0360 Uiso calc R 1.0 8
H H11A 0.1455 1.0048 0.3705 0.0420 Uiso calc R 1.0 8
H H11B 0.1793 0.9876 0.2999 0.0420 Uiso calc R 1.0 8
H H11C 0.2272 1.0205 0.3609 0.0420 Uiso calc R 1.0 8
H H12A 0.1283 0.7884 0.2892 0.0564 Uiso calc R 1.0 8
H H12B 0.0935 0.7928 0.3599 0.0564 Uiso calc R 1.0 8
H H12C 0.1452 0.6869 0.3414 0.0564 Uiso calc R 1.0 8
H H13 0.1808 0.9810 0.5127 0.0320 Uiso calc R 1.0 8
H H15 0.1801 1.1390 0.5794 0.0332 Uiso calc R 1.0 8
H H17 0.3524 1.2925 0.6528 0.0348 Uiso calc R 1.0 8
H H18 0.4207 1.1589 0.5954 0.0317 Uiso calc R 1.0 8
H H21A 0.4760 0.6309 0.6088 0.0454 Uiso calc R 1.0 8
H H21B 0.5264 0.5831 0.5527 0.0454 Uiso calc R 1.0 8
H H21C 0.4472 0.5412 0.5548 0.0454 Uiso calc R 1.0 8
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O2 . . 79.30(4) no
O1 Cd1 O3 . . 106.02(5) no
O1 Cd1 N1 . . 83.76(4) no
O1 Cd1 N2 . . 140.20(5) no
O2 Cd1 O3 . . 98.98(5) no
O2 Cd1 N1 . . 138.58(5) no
O2 Cd1 N2 . . 83.07(5) no
O3 Cd1 N1 . . 122.04(4) no
O3 Cd1 N2 . . 111.83(5) no
N1 Cd1 N2 . . 86.44(5) no
O1 Cd2 O1 . 5_676 180.00(6) no
O1 Cd2 O2 . . 77.36(4) no
O1 Cd2 O2 . 5_676 102.64(4) no
O1 Cd2 O4 . . 85.63(5) no
O1 Cd2 O4 . 5_676 94.37(5) no
O1 Cd2 O2 5_676 . 102.64(4) no
O1 Cd2 O2 5_676 5_676 77.36(4) no
O1 Cd2 O4 5_676 . 94.37(5) no
O1 Cd2 O4 5_676 5_676 85.63(5) no
O2 Cd2 O2 . 5_676 180.00(6) no
O2 Cd2 O4 . . 84.69(4) no
O2 Cd2 O4 . 5_676 95.31(4) no
O2 Cd2 O4 5_676 . 95.31(4) no
O2 Cd2 O4 5_676 5_676 84.69(4) no
O4 Cd2 O4 . 5_676 180.00(7) no
Cd1 O1 Cd2 . . 94.46(4) no
Cd1 O1 C1 . . 131.04(9) no
Cd2 O1 C1 . . 131.54(9) no
Cd1 O2 Cd2 . . 94.22(5) no
Cd1 O2 C19 . . 130.77(10) no
Cd2 O2 C19 . . 131.19(10) no
Cd1 O3 C20 . . 116.99(10) no
Cd2 O4 C20 . . 142.52(11) no
Cd1 N1 C7 . . 126.10(10) no
Cd1 N1 C8 . . 117.13(10) no
C7 N1 C8 . . 116.76(13) no
Cd1 N2 C10 . . 115.62(10) no
Cd1 N2 C13 . . 126.45(11) no
C10 N2 C13 . . 117.80(13) no
O1 C1 C2 . . 119.22(13) no
O1 C1 C6 . . 123.16(13) no
C2 C1 C6 . . 117.62(13) no
C1 C2 C3 . . 121.77(14) no
C2 C3 C4 . . 119.95(14) no
Cl1 C4 C3 . . 119.06(11) no
Cl1 C4 C5 . . 120.77(11) no
C3 C4 C5 . . 120.17(14) no
C4 C5 C6 . . 121.20(13) no
C1 C6 C5 . . 119.28(13) no
C1 C6 C7 . . 126.39(13) no
C5 C6 C7 . . 114.28(13) no
N1 C7 C6 . . 128.92(14) no
N1 C8 C9 . . 115.61(13) no
C8 C9 C10 . . 113.76(13) no
C8 C9 C11 . . 110.32(13) no
C8 C9 C12 . . 105.37(14) no
C10 C9 C11 . . 110.26(14) no
C10 C9 C12 . . 106.13(14) no
C11 C9 C12 . . 110.83(15) no
N2 C10 C9 . . 114.13(14) no
N2 C13 C14 . . 129.06(14) no
C13 C14 C15 . . 114.99(13) no
C13 C14 C19 . . 126.08(14) no
C15 C14 C19 . . 118.93(14) no
C14 C15 C16 . . 121.40(15) no
Cl2 C16 C15 . . 120.08(12) no
Cl2 C16 C17 . . 119.27(13) no
C15 C16 C17 . . 120.65(15) no
C16 C17 C18 . . 118.89(15) no
C17 C18 C19 . . 122.53(15) no
O2 C19 C14 . . 123.11(14) no
O2 C19 C18 . . 119.28(14) no
C14 C19 C18 . . 117.60(14) no
O3 C20 O4 . . 126.03(15) no
O3 C20 C21 . . 116.22(14) no
O4 C20 C21 . . 117.74(15) no
C1 C2 H2 . . 119.118 no
C3 C2 H2 . . 119.114 no
C2 C3 H3 . . 120.024 no
C4 C3 H3 . . 120.026 no
C4 C5 H5 . . 119.399 no
C6 C5 H5 . . 119.406 no
N1 C7 H7 . . 115.542 no
C6 C7 H7 . . 115.541 no
N1 C8 H8A . . 108.369 no
N1 C8 H8B . . 108.371 no
C9 C8 H8A . . 108.384 no
C9 C8 H8B . . 108.387 no
H8A C8 H8B . . 107.442 no
N2 C10 H10A . . 108.721 no
N2 C10 H10B . . 108.717 no
C9 C10 H10A . . 108.725 no
C9 C10 H10B . . 108.728 no
H10A C10 H10B . . 107.633 no
C9 C11 H11A . . 109.477 no
C9 C11 H11B . . 109.476 no
C9 C11 H11C . . 109.471 no
H11A C11 H11B . . 109.472 no
H11A C11 H11C . . 109.461 no
H11B C11 H11C . . 109.470 no
C9 C12 H12A . . 109.468 no
C9 C12 H12B . . 109.476 no
C9 C12 H12C . . 109.467 no
H12A C12 H12B . . 109.466 no
H12A C12 H12C . . 109.472 no
H12B C12 H12C . . 109.479 no
N2 C13 H13 . . 115.482 no
C14 C13 H13 . . 115.461 no
C14 C15 H15 . . 119.306 no
C16 C15 H15 . . 119.296 no
C16 C17 H17 . . 120.554 no
C18 C17 H17 . . 120.553 no
C17 C18 H18 . . 118.727 no
C19 C18 H18 . . 118.741 no
C20 C21 H21A . . 109.462 no
C20 C21 H21B . . 109.465 no
C20 C21 H21C . . 109.462 no
H21A C21 H21B . . 109.487 no
H21A C21 H21C . . 109.485 no
H21B C21 H21C . . 109.466 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 . 2.2253(11) no
Cd1 O2 . 2.2370(12) no
Cd1 O3 . 2.1698(12) no
Cd1 N1 . 2.2513(13) no
Cd1 N2 . 2.2555(12) no
Cd2 O1 . 2.2794(11) no
Cd2 O1 5_676 2.2794(11) no
Cd2 O2 . 2.2767(10) no
Cd2 O2 5_676 2.2767(10) no
Cd2 O4 . 2.2959(13) no
Cd2 O4 5_676 2.2959(13) no
Cl1 C4 . 1.7403(15) no
Cl2 C16 . 1.7512(17) no
O1 C1 . 1.3115(18) no
O2 C19 . 1.3147(19) no
O3 C20 . 1.2698(19) no
O4 C20 . 1.246(2) no
N1 C7 . 1.2842(19) no
N1 C8 . 1.475(2) no
N2 C10 . 1.470(2) no
N2 C13 . 1.282(3) no
C1 C2 . 1.419(2) no
C1 C6 . 1.424(2) no
C2 C3 . 1.379(2) no
C3 C4 . 1.393(2) no
C4 C5 . 1.375(2) no
C5 C6 . 1.412(2) no
C6 C7 . 1.458(2) no
C8 C9 . 1.538(3) no
C9 C10 . 1.544(3) no
C9 C11 . 1.522(3) no
C9 C12 . 1.532(3) no
C13 C14 . 1.452(3) no
C14 C15 . 1.410(3) no
C14 C19 . 1.428(2) no
C15 C16 . 1.368(3) no
C16 C17 . 1.397(3) no
C17 C18 . 1.382(3) no
C18 C19 . 1.409(3) no
C20 C21 . 1.512(3) no
C2 H2 . 0.950 no
C3 H3 . 0.950 no
C5 H5 . 0.950 no
C7 H7 . 0.950 no
C8 H8A . 0.990 no
C8 H8B . 0.990 no
C10 H10A . 0.990 no
C10 H10B . 0.990 no
C11 H11A . 0.980 no
C11 H11B . 0.980 no
C11 H11C . 0.980 no
C12 H12A . 0.980 no
C12 H12B . 0.980 no
C12 H12C . 0.980 no
C13 H13 . 0.950 no
C15 H15 . 0.950 no
C17 H17 . 0.950 no
C18 H18 . 0.950 no
C21 H21A . 0.980 no
C21 H21B . 0.980 no
C21 H21C . 0.980 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C15 H15 O3 2_555 0.95 2.54 3.248(2) 131 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Cd1 O2 Cd2 . . . -28.74(4) no
O1 Cd1 O2 C19 . . . 130.57(11) no
O2 Cd1 O1 Cd2 . . . 28.71(4) no
O2 Cd1 O1 C1 . . . -133.05(10) no
O1 Cd1 O3 C20 . . . 39.81(8) no
O3 Cd1 O1 Cd2 . . . -67.66(5) no
O3 Cd1 O1 C1 . . . 130.58(9) no
O1 Cd1 N1 C7 . . . -4.33(9) no
O1 Cd1 N1 C8 . . . 176.77(8) no
N1 Cd1 O1 Cd2 . . . 170.75(5) no
N1 Cd1 O1 C1 . . . 8.98(9) no
O1 Cd1 N2 C10 . . . 120.25(8) no
O1 Cd1 N2 C13 . . . -55.53(13) no
N2 Cd1 O1 Cd2 . . . 93.98(7) no
N2 Cd1 O1 C1 . . . -67.79(12) no
O2 Cd1 O3 C20 . . . -41.55(8) no
O3 Cd1 O2 Cd2 . . . 76.00(5) no
O3 Cd1 O2 C19 . . . -124.68(10) no
O2 Cd1 N1 C7 . . . 61.70(12) no
O2 Cd1 N1 C8 . . . -117.20(7) no
N1 Cd1 O2 Cd2 . . . -96.32(6) no
N1 Cd1 O2 C19 . . . 62.99(12) no
O2 Cd1 N2 C10 . . . -175.73(9) no
O2 Cd1 N2 C13 . . . 8.50(10) no
N2 Cd1 O2 Cd2 . . . -172.89(5) no
N2 Cd1 O2 C19 . . . -13.58(10) no
O3 Cd1 N1 C7 . . . -109.35(9) no
O3 Cd1 N1 C8 . . . 71.75(9) no
N1 Cd1 O3 C20 . . . 132.47(7) no
O3 Cd1 N2 C10 . . . -78.79(8) no
O3 Cd1 N2 C13 . . . 105.43(10) no
N2 Cd1 O3 C20 . . . -127.64(8) no
N1 Cd1 N2 C10 . . . 44.42(8) no
N1 Cd1 N2 C13 . . . -131.36(10) no
N2 Cd1 N1 C7 . . . 137.03(10) no
N2 Cd1 N1 C8 . . . -41.86(8) no
O1 Cd2 O2 Cd1 . . . 28.21(4) no
O1 Cd2 O2 C19 . . . -130.97(11) no
O2 Cd2 O1 Cd1 . . . -28.38(4) no
O2 Cd2 O1 C1 . . . 133.23(10) no
O1 Cd2 O2 Cd1 . 5_676 5_676 151.79(4) no
O1 Cd2 O2 C19 . 5_676 5_676 -49.03(11) no
O2 Cd2 O1 Cd1 5_676 . . 151.62(4) no
O2 Cd2 O1 C1 5_676 . . -46.77(10) no
O1 Cd2 O4 C20 . . . -54.67(16) no
O4 Cd2 O1 Cd1 . . . 57.15(5) no
O4 Cd2 O1 C1 . . . -141.24(9) no
O1 Cd2 O4 C20 . 5_676 5_676 -125.33(16) no
O4 Cd2 O1 Cd1 5_676 . . -122.85(5) no
O4 Cd2 O1 C1 5_676 . . 38.76(9) no
O1 Cd2 O2 Cd1 5_676 . . -151.79(4) no
O1 Cd2 O2 C19 5_676 . . 49.03(11) no
O2 Cd2 O1 Cd1 . 5_676 5_676 -151.62(4) no
O2 Cd2 O1 C1 . 5_676 5_676 46.77(10) no
O1 Cd2 O2 Cd1 5_676 5_676 5_676 -28.21(4) no
O1 Cd2 O2 C19 5_676 5_676 5_676 130.97(11) no
O2 Cd2 O1 Cd1 5_676 5_676 5_676 28.38(4) no
O2 Cd2 O1 C1 5_676 5_676 5_676 -133.23(10) no
O1 Cd2 O4 C20 5_676 . . 125.33(16) no
O4 Cd2 O1 Cd1 . 5_676 5_676 122.85(5) no
O4 Cd2 O1 C1 . 5_676 5_676 -38.76(9) no
O1 Cd2 O4 C20 5_676 5_676 5_676 54.67(16) no
O4 Cd2 O1 Cd1 5_676 5_676 5_676 -57.15(5) no
O4 Cd2 O1 C1 5_676 5_676 5_676 141.24(9) no
O2 Cd2 O4 C20 . . . 23.01(16) no
O4 Cd2 O2 Cd1 . . . -58.49(5) no
O4 Cd2 O2 C19 . . . 142.33(11) no
O2 Cd2 O4 C20 . 5_676 5_676 156.99(16) no
O4 Cd2 O2 Cd1 5_676 . . 121.51(5) no
O4 Cd2 O2 C19 5_676 . . -37.67(11) no
O2 Cd2 O4 C20 5_676 . . -156.99(16) no
O4 Cd2 O2 Cd1 . 5_676 5_676 -121.51(5) no
O4 Cd2 O2 C19 . 5_676 5_676 37.67(11) no
O2 Cd2 O4 C20 5_676 5_676 5_676 -23.01(16) no
O4 Cd2 O2 Cd1 5_676 5_676 5_676 58.49(5) no
O4 Cd2 O2 C19 5_676 5_676 5_676 -142.33(11) no
Cd1 O1 C1 C2 . . . 170.40(7) no
Cd1 O1 C1 C6 . . . -9.61(19) no
Cd2 O1 C1 C2 . . . 15.04(18) no
Cd2 O1 C1 C6 . . . -164.98(8) no
Cd1 O2 C19 C14 . . . 12.4(2) no
Cd1 O2 C19 C18 . . . -168.95(8) no
Cd2 O2 C19 C14 . . . 164.46(9) no
Cd2 O2 C19 C18 . . . -16.9(2) no
Cd1 O3 C20 O4 . . . -9.83(19) no
Cd1 O3 C20 C21 . . . 169.05(7) no
Cd2 O4 C20 O3 . . . 22.9(3) no
Cd2 O4 C20 C21 . . . -155.94(13) no
Cd1 N1 C7 C6 . . . 0.7(2) no
Cd1 N1 C8 C9 . . . 58.78(13) no
C7 N1 C8 C9 . . . -120.22(14) no
C8 N1 C7 C6 . . . 179.65(12) no
Cd1 N2 C10 C9 . . . -64.13(14) no
Cd1 N2 C13 C14 . . . -3.0(3) no
C10 N2 C13 C14 . . . -178.65(14) no
C13 N2 C10 C9 . . . 112.03(16) no
O1 C1 C2 C3 . . . -179.39(12) no
O1 C1 C6 C5 . . . -179.95(11) no
O1 C1 C6 C7 . . . 2.7(3) no
C2 C1 C6 C5 . . . 0.03(19) no
C2 C1 C6 C7 . . . -177.28(12) no
C6 C1 C2 C3 . . . 0.6(2) no
C1 C2 C3 C4 . . . -0.6(2) no
C2 C3 C4 Cl1 . . . 179.67(12) no
C2 C3 C4 C5 . . . -0.2(2) no
Cl1 C4 C5 C6 . . . -179.00(9) no
C3 C4 C5 C6 . . . 0.8(2) no
C4 C5 C6 C1 . . . -0.8(2) no
C4 C5 C6 C7 . . . 176.87(12) no
C1 C6 C7 N1 . . . 1.8(3) no
C5 C6 C7 N1 . . . -175.58(13) no
N1 C8 C9 C10 . . . -66.99(16) no
N1 C8 C9 C11 . . . 57.51(16) no
N1 C8 C9 C12 . . . 177.18(11) no
C8 C9 C10 N2 . . . 70.18(17) no
C11 C9 C10 N2 . . . -54.36(17) no
C12 C9 C10 N2 . . . -174.44(14) no
N2 C13 C14 C15 . . . 176.27(16) no
N2 C13 C14 C19 . . . -3.8(3) no
C13 C14 C15 C16 . . . -179.71(14) no
C13 C14 C19 O2 . . . -1.1(3) no
C13 C14 C19 C18 . . . -179.75(14) no
C15 C14 C19 O2 . . . 178.88(14) no
C15 C14 C19 C18 . . . 0.2(2) no
C19 C14 C15 C16 . . . 0.3(3) no
C14 C15 C16 Cl2 . . . 177.90(13) no
C14 C15 C16 C17 . . . -0.9(3) no
Cl2 C16 C17 C18 . . . -177.94(10) no
C15 C16 C17 C18 . . . 0.8(3) no
C16 C17 C18 C19 . . . -0.3(3) no
C17 C18 C19 O2 . . . -178.95(14) no
C17 C18 C19 C14 . . . -0.2(3) no
