data_2013070
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m608
_journal_page_last  m610
_publ_section_title
;
A novel one-dimensional coordination polymer with Cd^2+^ and
diethylenetriaminepentaacetic acid
;
loop_
_publ_author_name
  'Almeida Paz, Filipe A.'
  'Bond, Andrew D.'
  'Khimyak, Yaroslav Z.'
  'Klinowski, Jacek'
_chemical_name_common  CUmof-2
_chemical_formula_moiety  'C58 H70 Cd4 N12 O24 , 14H2 O'
_chemical_formula_sum  'C58 H98 Cd4 N12 O38'
_chemical_formula_iupac
  '[Cd4 (C14 H19 N3 O10)2 (C10 H8 N2)3 (H2 O)4] , 14H2O'
_chemical_formula_weight  2021.12
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.2785(2)
_cell_length_b  12.6674(3)
_cell_length_c  16.2495(5)
_cell_angle_alpha  71.693(2)
_cell_angle_beta  89.362(2)
_cell_angle_gamma  76.317(2)
_cell_volume  1947.05(9)
_cell_formula_units_Z  1
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.724
_diffrn_ambient_temperature  180(2)
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cd1 0.648867(14) -0.312231(13) 0.177671(10) 0.01485(5) Uani d . 1 . . Cd
  Cd2 0.682088(14) -0.463850(13) 0.480871(10) 0.01404(5) Uani d . 1 . . Cd
  O21 0.87533(15) -0.41265(14) 0.41882(10) 0.0174(3) Uani d D 1 . . O
  H21A 0.884(3) -0.3505(14) 0.4250(15) 0.021 Uiso d D 1 . . H
  H21B 0.873(3) -0.403(2) 0.3648(7) 0.021 Uiso d D 1 . . H
  O22 0.84177(17) -0.49883(19) 0.59525(12) 0.0328(5) Uani d D 1 . . O
  H22A 0.853(3) -0.509(3) 0.6489(8) 0.039 Uiso d D 1 . . H
  H22B 0.9166(16) -0.512(3) 0.5750(16) 0.039 Uiso d D 1 . . H
  O311 0.46335(15) -0.46610(14) 0.41151(10) 0.0196(3) Uani d . 1 . . O
  O312 0.60152(15) -0.38758(14) 0.32234(10) 0.0174(3) Uani d . 1 . . O
  O321 0.12412(17) -0.17960(16) 0.22105(15) 0.0369(5) Uani d . 1 . . O
  O322 0.1722(2) -0.01083(18) 0.1835(2) 0.0720(10) Uani d U 1 . . O
  H322 0.0905 0.0136 0.1665 0.108 Uiso calc R 1 . . H
  O331 0.63821(17) -0.13329(15) 0.18029(13) 0.0267(4) Uani d . 1 . . O
  O332 0.74430(17) 0.00484(15) 0.15832(13) 0.0285(4) Uani d . 1 . . O
  O341 0.67200(18) -0.47279(15) 0.13893(12) 0.0257(4) Uani d . 1 . . O
  O342 0.7016(2) -0.53693(16) 0.02629(13) 0.0359(5) Uani d . 1 . . O
  O351 0.86585(16) -0.38736(16) 0.24981(11) 0.0262(4) Uani d . 1 . . O
  O352 1.08075(17) -0.46121(17) 0.23408(12) 0.0309(4) Uani d . 1 . . O
  N31 0.40150(18) -0.27527(16) 0.19109(12) 0.0161(4) Uani d . 1 . . N
  N32 0.54908(19) -0.24818(17) 0.02988(13) 0.0179(4) Uani d . 1 . . N
  N33 0.82239(19) -0.24576(18) 0.08339(13) 0.0198(4) Uani d . 1 . . N
  N41 0.75547(18) -0.64388(16) 0.47100(13) 0.0181(4) Uani d . 1 . . N
  N42 0.8955(2) -1.20672(18) 0.43717(15) 0.0237(4) Uani d . 1 . . N
  N51 0.58981(18) -0.28255(16) 0.48496(13) 0.0162(4) Uani d . 1 . . N
  C31 0.4883(2) -0.41144(18) 0.33661(14) 0.0139(4) Uani d . 1 . . C
  C32 0.2041(2) -0.1206(2) 0.20688(17) 0.0234(5) Uani d . 1 . . C
  C33 0.7323(2) -0.0880(2) 0.15097(16) 0.0207(5) Uani d . 1 . . C
  C34 0.6548(2) -0.4600(2) 0.05942(16) 0.0217(5) Uani d . 1 . . C
  C35 0.9656(2) -0.4001(2) 0.20473(16) 0.0216(5) Uani d . 1 . . C
  C36 0.3828(2) -0.37554(19) 0.26226(15) 0.0168(4) Uani d . 1 . . C
  H36A 0.3876 -0.4404 0.2397 0.020 Uiso calc R 1 . . H
  H36B 0.2927 -0.3566 0.2839 0.020 Uiso calc R 1 . . H
  C37 0.3561(2) -0.1681(2) 0.21243(16) 0.0195(5) Uani d . 1 . . C
  H37A 0.3957 -0.1090 0.1726 0.023 Uiso calc R 1 . . H
  H37B 0.3918 -0.1817 0.2722 0.023 Uiso calc R 1 . . H
  C38 0.3426(2) -0.2670(2) 0.10590(15) 0.0205(5) Uani d . 1 . . C
  H38A 0.2447 -0.2331 0.1019 0.025 Uiso calc R 1 . . H
  H38B 0.3565 -0.3449 0.1012 0.025 Uiso calc R 1 . . H
  C39 0.4055(2) -0.1939(2) 0.03124(15) 0.0209(5) Uani d . 1 . . C
  H39A 0.3579 -0.1836 -0.0244 0.025 Uiso calc R 1 . . H
  H39B 0.3959 -0.1172 0.0375 0.025 Uiso calc R 1 . . H
  C41 0.7761(3) -0.6621(2) 0.39427(17) 0.0250(5) Uani d . 1 . . C
  H41A 0.7707 -0.5977 0.3437 0.030 Uiso calc R 1 . . H
  C42 0.8048(3) -0.7697(2) 0.38533(17) 0.0266(5) Uani d . 1 . . C
  H42A 0.8188 -0.7779 0.3295 0.032 Uiso calc R 1 . . H
  C43 0.8135(2) -0.86681(19) 0.45806(16) 0.0173(5) Uani d . 1 . . C
  C44 0.7927(2) -0.8475(2) 0.53772(16) 0.0217(5) Uani d . 1 . . C
  H44A 0.7970 -0.9102 0.5894 0.026 Uiso calc R 1 . . H
  C45 0.7661(2) -0.7372(2) 0.54111(16) 0.0224(5) Uani d . 1 . . C
  H45A 0.7545 -0.7266 0.5963 0.027 Uiso calc R 1 . . H
  C46 0.8434(2) -0.9847(2) 0.45113(16) 0.0182(5) Uani d . 1 . . C
  C47 0.8683(3) -1.0042(2) 0.37174(17) 0.0250(5) Uani d . 1 . . C
  H47A 0.8676 -0.9417 0.3206 0.030 Uiso calc R 1 . . H
  C48 0.8940(3) -1.1145(2) 0.36787(18) 0.0266(5) Uani d . 1 . . C
  H48A 0.9116 -1.1256 0.3133 0.032 Uiso calc R 1 . . H
  C49 0.8728(2) -1.1883(2) 0.51314(17) 0.0227(5) Uani d . 1 . . C
  H49A 0.8748 -1.2526 0.5633 0.027 Uiso calc R 1 . . H
  C51 0.5839(2) -0.1896(2) 0.41490(15) 0.0172(4) Uani d . 1 . . C
  H51A 0.6058 -0.2008 0.3608 0.021 Uiso calc R 1 . . H
  C52 0.5475(2) -0.07851(19) 0.41781(15) 0.0169(4) Uani d . 1 . . C
  H52A 0.5432 -0.0156 0.3664 0.020 Uiso calc R 1 . . H
  C53 0.5169(2) -0.05921(19) 0.49672(15) 0.0158(4) Uani d . 1 . . C
  C54 0.5205(2) -0.1557(2) 0.56862(16) 0.0192(5) Uani d . 1 . . C
  H54A 0.4984 -0.1471 0.6235 0.023 Uiso calc R 1 . . H
  C55 0.5562(2) -0.2638(2) 0.56025(16) 0.0192(5) Uani d . 1 . . C
  H55A 0.5571 -0.3281 0.6101 0.023 Uiso calc R 1 . . H
  C310 0.6228(2) -0.1643(2) -0.02170(16) 0.0224(5) Uani d . 1 . . C
  H31C 0.6007 -0.0946 -0.0038 0.027 Uiso calc R 1 . . H
  H31D 0.5943 -0.1416 -0.0841 0.027 Uiso calc R 1 . . H
  C311 0.7732(2) -0.2160(2) -0.00828(16) 0.0250(5) Uani d . 1 . . C
  H31E 0.7948 -0.2859 -0.0259 0.030 Uiso calc R 1 . . H
  H31F 0.8199 -0.1604 -0.0458 0.030 Uiso calc R 1 . . H
  C312 0.5671(2) -0.3474(2) -0.00185(16) 0.0231(5) Uani d . 1 . . C
  H31G 0.6077 -0.3289 -0.0585 0.028 Uiso calc R 1 . . H
  H31H 0.4776 -0.3593 -0.0119 0.028 Uiso calc R 1 . . H
  C313 0.8432(2) -0.1462(2) 0.10481(17) 0.0244(5) Uani d . 1 . . C
  H31I 0.8561 -0.0881 0.0502 0.029 Uiso calc R 1 . . H
  H31J 0.9278 -0.1710 0.1419 0.029 Uiso calc R 1 . . H
  C314 0.9446(2) -0.3406(2) 0.10707(16) 0.0223(5) Uani d . 1 . . C
  H31A 1.0234 -0.3101 0.0860 0.027 Uiso calc R 1 . . H
  H31B 0.9376 -0.3972 0.0780 0.027 Uiso calc R 1 . . H
  C410 0.8465(2) -1.0806(2) 0.52295(17) 0.0216(5) Uani d . 1 . . C
  H41B 0.8306 -1.0724 0.5786 0.026 Uiso calc R 1 . . H
  O1W 0.5397(2) 0.13178(18) 0.22671(14) 0.0344(4) Uani d D 1 . . O
  H1A 0.596(3) 0.094(2) 0.202(2) 0.052 Uiso d D 1 . . H
  H1B 0.557(3) 0.1960(15) 0.219(2) 0.052 Uiso d D 1 . . H
  O2W 0.5443(2) 0.34586(17) 0.23263(14) 0.0375(5) Uani d D 1 . . O
  H2A 0.4687(15) 0.375(3) 0.207(2) 0.056 Uiso d D 1 . . H
  H2B 0.599(2) 0.384(2) 0.210(2) 0.056 Uiso d D 1 . . H
  O3W 0.2939(2) 0.45492(19) 0.15119(14) 0.0376(5) Uani d D 1 . . O
  H3A 0.224(2) 0.489(3) 0.1695(18) 0.056 Uiso d D 1 . . H
  H3B 0.285(3) 0.479(3) 0.0964(6) 0.056 Uiso d D 1 . . H
  O4W -0.05181(19) 0.09399(18) 0.11464(19) 0.0489(6) Uani d D 1 . . O
  H4A -0.118(3) 0.063(3) 0.127(3) 0.073 Uiso d D 1 . . H
  H4B -0.067(4) 0.150(2) 0.134(3) 0.073 Uiso d D 1 . . H
  O5W 0.2800(2) 0.1179(2) 0.26520(18) 0.0543(6) Uani d D 1 . . O
  H5A 0.258(4) 0.075(3) 0.240(3) 0.081 Uiso d D 1 . . H
  H5B 0.357(2) 0.126(4) 0.251(3) 0.081 Uiso d D 1 . . H
  O6W 0.0616(3) 0.2998(2) 0.2579(2) 0.0584(7) Uani d D 1 . . O
  H6A 0.133(3) 0.261(3) 0.245(3) 0.088 Uiso d D 1 . . H
  H6B 0.072(4) 0.3653(18) 0.253(3) 0.088 Uiso d D 1 . . H
  O7W -0.1332(4) 0.2783(3) 0.1595(3) 0.0490(9) Uiso d PD 0.67 A 1 O
  H7A -0.066(5) 0.304(6) 0.163(4) 0.074 Uiso d PD 0.67 B 1 H
  H7B -0.166(6) 0.306(5) 0.1075(15) 0.074 Uiso d PD 0.67 C 1 H
  O7W' -0.0782(7) 0.3029(6) 0.1062(5) 0.0450(16) Uiso d PD 0.33 D 2 O
  H7A' -0.082(12) 0.297(13) 0.159(2) 0.068 Uiso d PD 0.33 E 2 H
  H7B' -0.144(8) 0.355(7) 0.078(7) 0.068 Uiso d PD 0.33 F 2 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cd1 0.01507(8) 0.01580(9) 0.01290(9) -0.00351(6) 0.00034(6) -0.00371(7)
  Cd2 0.01525(8) 0.01057(9) 0.01540(9) -0.00144(6) 0.00005(6) -0.00415(7)
  O21 0.0203(8) 0.0177(8) 0.0149(8) -0.0056(6) 0.0009(6) -0.0054(7)
  O22 0.0171(8) 0.0602(14) 0.0177(9) -0.0030(8) 0.0003(7) -0.0125(9)
  O311 0.0193(8) 0.0205(9) 0.0156(8) -0.0045(6) 0.0016(6) -0.0013(7)
  O312 0.0161(7) 0.0196(8) 0.0156(8) -0.0059(6) 0.0009(6) -0.0034(7)
  O321 0.0175(8) 0.0263(10) 0.0592(14) -0.0054(7) 0.0049(9) -0.0031(10)
  O322 0.0235(10) 0.0199(11) 0.162(3) 0.0012(8) -0.0143(14) -0.0187(15)
  O331 0.0236(8) 0.0244(10) 0.0384(11) -0.0106(7) 0.0102(8) -0.0157(8)
  O332 0.0278(9) 0.0219(9) 0.0387(11) -0.0100(7) 0.0033(8) -0.0107(8)
  O341 0.0376(10) 0.0170(9) 0.0208(9) -0.0038(7) -0.0031(7) -0.0057(7)
  O342 0.0510(12) 0.0244(10) 0.0304(11) 0.0018(9) 0.0013(9) -0.0144(9)
  O351 0.0180(8) 0.0409(11) 0.0157(9) -0.0023(7) 0.0027(7) -0.0074(8)
  O352 0.0200(8) 0.0445(12) 0.0207(10) 0.0043(8) -0.0008(7) -0.0090(9)
  N31 0.0180(9) 0.0135(9) 0.0143(10) -0.0022(7) -0.0020(7) -0.0020(8)
  N32 0.0198(9) 0.0159(10) 0.0162(10) -0.0028(7) -0.0004(7) -0.0037(8)
  N33 0.0196(9) 0.0217(11) 0.0176(10) -0.0039(8) 0.0013(8) -0.0067(8)
  N41 0.0183(9) 0.0129(10) 0.0212(11) -0.0010(7) -0.0004(8) -0.0047(8)
  N42 0.0207(10) 0.0186(11) 0.0337(12) -0.0040(8) -0.0003(9) -0.0117(9)
  N51 0.0174(9) 0.0119(9) 0.0197(10) -0.0025(7) 0.0009(7) -0.0064(8)
  C31 0.0183(10) 0.0087(10) 0.0141(11) -0.0009(8) 0.0011(8) -0.0046(8)
  C32 0.0199(11) 0.0192(12) 0.0285(14) -0.0008(9) -0.0014(10) -0.0069(10)
  C33 0.0207(11) 0.0190(12) 0.0211(12) -0.0055(9) -0.0027(9) -0.0040(10)
  C34 0.0238(11) 0.0188(12) 0.0229(13) -0.0057(9) 0.0015(9) -0.0069(10)
  C35 0.0197(11) 0.0272(13) 0.0189(12) -0.0040(9) 0.0011(9) -0.0101(10)
  C36 0.0176(10) 0.0157(11) 0.0168(11) -0.0064(8) 0.0008(9) -0.0032(9)
  C37 0.0164(10) 0.0172(12) 0.0238(13) -0.0030(9) -0.0009(9) -0.0058(10)
  C38 0.0184(11) 0.0233(13) 0.0177(12) -0.0047(9) -0.0049(9) -0.0036(10)
  C39 0.0193(11) 0.0212(12) 0.0159(12) 0.0004(9) -0.0028(9) -0.0011(10)
  C41 0.0339(13) 0.0162(12) 0.0198(13) -0.0022(10) 0.0051(10) -0.0015(10)
  C42 0.0395(14) 0.0197(13) 0.0206(13) -0.0044(11) 0.0057(11) -0.0086(10)
  C43 0.0143(10) 0.0140(11) 0.0225(12) -0.0016(8) -0.0012(9) -0.0058(9)
  C44 0.0285(12) 0.0145(12) 0.0194(12) -0.0022(9) 0.0020(10) -0.0039(10)
  C45 0.0299(12) 0.0181(12) 0.0180(12) -0.0020(10) 0.0024(10) -0.0069(10)
  C46 0.0158(10) 0.0161(11) 0.0222(12) -0.0028(8) -0.0015(9) -0.0064(9)
  C47 0.0316(13) 0.0193(13) 0.0238(13) -0.0055(10) 0.0047(10) -0.0073(10)
  C48 0.0308(13) 0.0244(14) 0.0275(14) -0.0068(10) 0.0049(11) -0.0126(11)
  C49 0.0235(11) 0.0165(12) 0.0271(14) -0.0050(9) -0.0024(10) -0.0055(10)
  C51 0.0176(10) 0.0171(11) 0.0176(12) -0.0034(8) 0.0001(9) -0.0072(9)
  C52 0.0180(10) 0.0128(11) 0.0178(12) -0.0014(8) -0.0005(8) -0.0038(9)
  C53 0.0130(9) 0.0144(11) 0.0194(12) -0.0022(8) -0.0002(8) -0.0053(9)
  C54 0.0239(11) 0.0161(12) 0.0181(12) -0.0035(9) 0.0050(9) -0.0072(9)
  C55 0.0233(11) 0.0129(11) 0.0194(12) -0.0033(9) 0.0027(9) -0.0031(9)
  C310 0.0234(12) 0.0226(13) 0.0170(12) -0.0051(9) -0.0004(9) -0.0009(10)
  C311 0.0238(12) 0.0334(15) 0.0144(12) -0.0073(10) 0.0029(9) -0.0029(11)
  C312 0.0274(12) 0.0243(13) 0.0179(12) -0.0048(10) -0.0012(10) -0.0081(10)
  C313 0.0211(11) 0.0257(13) 0.0276(14) -0.0090(10) 0.0037(10) -0.0081(11)
  C314 0.0177(11) 0.0272(13) 0.0186(12) -0.0005(9) 0.0026(9) -0.0065(10)
  C410 0.0236(11) 0.0185(12) 0.0232(13) -0.0043(9) -0.0013(9) -0.0081(10)
  O1W 0.0376(11) 0.0290(11) 0.0377(12) -0.0071(9) 0.0093(9) -0.0132(9)
  O2W 0.0397(11) 0.0293(11) 0.0389(12) -0.0086(9) 0.0002(9) -0.0042(9)
  O3W 0.0363(11) 0.0413(13) 0.0315(11) 0.0031(9) 0.0046(9) -0.0161(10)
  O4W 0.0246(10) 0.0245(11) 0.094(2) -0.0059(8) 0.0037(11) -0.0137(12)
  O5W 0.0392(12) 0.0708(19) 0.0600(17) -0.0130(12) 0.0026(11) -0.0313(14)
  O6W 0.0585(15) 0.0428(15) 0.0732(19) -0.0155(12) 0.0039(14) -0.0153(14)
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 O331 . 2.2571(17) yes
  Cd1 O341 . 2.2720(17) yes
  Cd1 O312 . 2.3363(16) yes
  Cd1 O351 . 2.3679(17) yes
  Cd1 N32 . 2.432(2) yes
  Cd1 N33 . 2.4650(19) yes
  Cd1 N31 . 2.4940(18) yes
  Cd2 N41 . 2.2822(19) yes
  Cd2 N51 . 2.2896(18) yes
  Cd2 O21 . 2.3530(15) yes
  Cd2 O22 . 2.3561(18) yes
  Cd2 O311 2_646 2.3822(15) yes
  Cd2 O312 . 2.5221(16) yes
  Cd2 O311 . 2.5363(16) yes
  O21 H21A . 0.850(10)
  no
  O21 H21B . 0.850(10)
  no
  O22 H22A . 0.850(10)
  no
  O22 H22B . 0.830(10)
  no
  O311 C31 . 1.255(3) no
  O311 Cd2 2_646 2.3822(15) no
  O312 C31 . 1.271(3) no
  O321 C32 . 1.211(3) no
  O322 C32 . 1.281(3) no
  O322 H322 . 0.840 no
  O331 C33 . 1.254(3) no
  O332 C33 . 1.253(3) no
  O341 C34 . 1.260(3) no
  O342 C34 . 1.255(3) no
  O351 C35 . 1.262(3) no
  O352 C35 . 1.255(3) no
  N31 C37 . 1.474(3) no
  N31 C36 . 1.475(3) no
  N31 C38 . 1.480(3) no
  N32 C312 . 1.474(3) no
  N32 C39 . 1.476(3) no
  N32 C310 . 1.487(3) no
  N33 C313 . 1.471(3) no
  N33 C314 . 1.475(3) no
  N33 C311 . 1.480(3) no
  N41 C45 . 1.343(3) no
  N41 C41 . 1.344(3) no
  N42 C49 . 1.335(3) no
  N42 C48 . 1.341(3) no
  N51 C55 . 1.344(3) no
  N51 C51 . 1.346(3) no
  C31 C36 . 1.514(3) no
  C32 C37 . 1.528(3) no
  C33 C313 . 1.529(3) no
  C34 C312 . 1.535(3) no
  C35 C314 . 1.521(3) no
  C36 H36A . 0.990 no
  C36 H36B . 0.990 no
  C37 H37A . 0.990 no
  C37 H37B . 0.990 no
  C38 C39 . 1.519(3) no
  C38 H38A . 0.990 no
  C38 H38B . 0.990 no
  C39 H39A . 0.990 no
  C39 H39B . 0.990 no
  C41 C42 . 1.378(4) no
  C41 H41A . 0.950 no
  C42 C43 . 1.398(3) no
  C42 H42A . 0.950 no
  C43 C44 . 1.396(3) no
  C43 C46 . 1.492(3) no
  C44 C45 . 1.377(3) no
  C44 H44A . 0.950 no
  C45 H45A . 0.950 no
  C46 C410 . 1.390(3) no
  C46 C47 . 1.398(3) no
  C47 C48 . 1.380(4) no
  C47 H47A . 0.950 no
  C48 H48A . 0.950 no
  C49 C410 . 1.386(3) no
  C49 H49A . 0.950 no
  C51 C52 . 1.384(3) no
  C51 H51A . 0.950 no
  C52 C53 . 1.398(3) no
  C52 H52A . 0.950 no
  C53 C54 . 1.394(3) no
  C53 C53 2_656 1.495(4) no
  C54 C55 . 1.381(3) no
  C54 H54A . 0.950 no
  C55 H55A . 0.950 no
  C310 C311 . 1.518(3) no
  C310 H31C . 0.990 no
  C310 H31D . 0.990 no
  C311 H31E . 0.990 no
  C311 H31F . 0.990 no
  C312 H31G . 0.990 no
  C312 H31H . 0.990 no
  C313 H31I . 0.990 no
  C313 H31J . 0.990 no
  C314 H31A . 0.990 no
  C314 H31B . 0.990 no
  C410 H41B . 0.950 no
  O1W H1A . 0.84(3) no
  O1W H1B . 0.84(3) no
  O2W H2A . 0.83(3) no
  O2W H2B . 0.84(3) no
  O3W H3A . 0.85(3) no
  O3W H3B . 0.844(10) no
  O4W H4A . 0.85(3) no
  O4W H4B . 0.85(3) no
  O5W H5A . 0.84(4) no
  O5W H5B . 0.85(3) no
  O6W H6A . 0.85(4) no
  O6W H6B . 0.84(3) no
  O7W H7A . 0.840(10)
  no
  O7W H7B . 0.850(10)
  no
  O7W' H7A' . 0.840(10)
  no
  O7W' H7B' . 0.840(10)
  no