#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100293.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_2100293 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 675 _journal_page_last 688 _chemical_formula_moiety '(C10 H24 O7 Cu 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Cu N2 O13' _chemical_formula_weight 443.85 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.659(3) _cell_length_b 14.029(3) _cell_length_c 42.475(9) _cell_angle_alpha 90.00 _cell_angle_beta 96.85(3) _cell_angle_gamma 90.00 _cell_volume 8673(3) _cell_formula_units_Z 20 _cell_measurement_temperature 88(2) _exptl_crystal_density_diffrn 1.700 _diffrn_ambient_temperature 88(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 Cu1_1 0.24298(3) 0.49790(3) -0.004701(11) 0.01310(16) Uani d . 1 . . Cu O1_1 0.11415(16) 0.46969(19) 0.02123(6) 0.0155(7) Uani d . 1 . . O O2_1 0.15590(18) 0.39380(19) -0.03395(6) 0.0164(7) Uani d . 1 . . O O3_1 0.29806(17) 0.48749(19) -0.05186(6) 0.0178(7) Uani d . 1 . . O O4_1 0.38777(17) 0.56844(19) 0.00234(6) 0.0196(7) Uani d . 1 . . O O5_1 0.26370(17) 0.56495(18) 0.04079(6) 0.0170(7) Uani d . 1 . . O O6_1 0.1867(2) 0.6137(2) -0.02149(7) 0.0200(8) Uani d D 1 . . O H6W1_1 0.157(2) 0.616(3) -0.0366(6) 0.030 Uiso d D 1 . . H H6W2_1 0.174(3) 0.648(3) -0.0095(7) 0.030 Uiso d D 1 . . H O7_1 0.2989(2) 0.3851(2) 0.01355(8) 0.0226(8) Uani d D 1 . . O H7W1_1 0.309(3) 0.339(2) 0.0053(9) 0.034 Uiso d D 1 . . H H7W2_1 0.330(3) 0.388(3) 0.0291(7) 0.034 Uiso d D 1 . . H C1_1 0.0695(3) 0.3831(3) 0.00950(9) 0.0185(11) Uani d . 1 . . C H1A_1 0.0074 0.3785 0.0164 0.022 Uiso calc R 1 . . H H1B_1 0.1057 0.3268 0.0176 0.022 Uiso calc R 1 . . H C2_1 0.0628(2) 0.3872(3) -0.02621(9) 0.0197(11) Uani d . 1 . . C H2A_1 0.0326 0.3292 -0.0357 0.024 Uiso calc R 1 . . H H2B_1 0.0268 0.4436 -0.0343 0.024 Uiso calc R 1 . . H C3_1 0.1628(3) 0.4013(3) -0.06741(9) 0.0171(11) Uani d . 1 . . C H3A_1 0.1309 0.4593 -0.0763 0.020 Uiso calc R 1 . . H H3B_1 0.1349 0.3449 -0.0788 0.020 Uiso calc R 1 . . H C4_1 0.2634(3) 0.4067(3) -0.07042(9) 0.0177(11) Uani d . 1 . . C H4A_1 0.2948 0.3476 -0.0623 0.021 Uiso calc R 1 . . H H4B_1 0.2735 0.4152 -0.0929 0.021 Uiso calc R 1 . . H C5_1 0.3971(2) 0.4974(3) -0.04785(10) 0.0191(11) Uani d . 1 . . C H5A_1 0.4201 0.5040 -0.0687 0.023 Uiso calc R 1 . . H H5B_1 0.4261 0.4407 -0.0370 0.023 Uiso calc R 1 . . H C6_1 0.4193(3) 0.5854(3) -0.02811(9) 0.0239(12) Uani d . 1 . . C H6A_1 0.4863 0.5973 -0.0255 0.029 Uiso calc R 1 . . H H6B_1 0.3878 0.6416 -0.0385 0.029 Uiso calc R 1 . . H C7_1 0.3820(3) 0.6533(3) 0.02131(9) 0.0217(11) Uani d . 1 . . C H7A_1 0.3416 0.7012 0.0095 0.026 Uiso calc R 1 . . H H7B_1 0.4437 0.6817 0.0268 0.026 Uiso calc R 1 . . H C8_1 0.3427(3) 0.6229(3) 0.05088(10) 0.0222(12) Uani d . 1 . . C H8A_1 0.3887 0.5859 0.0649 0.027 Uiso calc R 1 . . H H8B_1 0.3247 0.6793 0.0627 0.027 Uiso calc R 1 . . H C9_1 0.1947(3) 0.5598(3) 0.06204(10) 0.0181(11) Uani d . 1 . . C H9A_1 0.1523 0.6148 0.0587 0.022 Uiso calc R 1 . . H H9B_1 0.2236 0.5606 0.0843 0.022 Uiso calc R 1 . . H C10_1 0.1429(3) 0.4672(3) 0.05487(9) 0.0164(11) Uani d . 1 . . C H10A_1 0.1832 0.4117 0.0605 0.020 Uiso calc R 1 . . H H10B_1 0.0890 0.4634 0.0668 0.020 Uiso calc R 1 . . H Cu2_2 0.25548(3) 0.49836(4) 0.203514(12) 0.01256(15) Uani d . 1 . . Cu O1_2 0.38218(16) 0.52840(19) 0.17685(6) 0.0162(7) Uani d . 1 . . O O2_2 0.33990(17) 0.6046(2) 0.23206(6) 0.0183(7) Uani d . 1 . . O O3_2 0.20216(17) 0.50608(19) 0.25126(6) 0.0159(7) Uani d . 1 . . O O4_2 0.11405(17) 0.42271(19) 0.19814(6) 0.0182(7) Uani d . 1 . . O O5_2 0.23440(16) 0.42994(18) 0.15816(6) 0.0167(7) Uani d . 1 . . O O6_2 0.3163(2) 0.3858(2) 0.22050(7) 0.0183(8) Uani d D 1 . . O H6W1_2 0.344(3) 0.384(3) 0.2356(6) 0.027 Uiso d D 1 . . H H6W2_2 0.332(3) 0.349(3) 0.2090(7) 0.027 Uiso d D 1 . . H O7_2 0.1943(2) 0.6076(2) 0.18477(8) 0.0198(8) Uani d D 1 . . O H7W1_2 0.167(3) 0.605(3) 0.1686(6) 0.030 Uiso d D 1 . . H H7W2_2 0.187(3) 0.654(2) 0.1926(8) 0.030 Uiso d D 1 . . H C1_2 0.4231(3) 0.6171(3) 0.18768(9) 0.0207(11) Uani d . 1 . . C H1A_2 0.3838 0.6712 0.1794 0.025 Uiso calc R 1 . . H H1B_2 0.4843 0.6244 0.1803 0.025 Uiso calc R 1 . . H C2_2 0.4319(3) 0.6149(3) 0.22379(10) 0.0210(11) Uani d . 1 . . C H2A_2 0.4707 0.5606 0.2321 0.025 Uiso calc R 1 . . H H2B_2 0.4601 0.6747 0.2327 0.025 Uiso calc R 1 . . H C3_2 0.3355(3) 0.5988(3) 0.26567(9) 0.0185(11) Uani d . 1 . . C H3A_2 0.3612 0.6572 0.2764 0.022 Uiso calc R 1 . . H H3B_2 0.3705 0.5430 0.2748 0.022 Uiso calc R 1 . . H C4_2 0.2348(3) 0.5887(3) 0.26943(9) 0.0181(11) Uani d . 1 . . C H4A_2 0.2265 0.5800 0.2920 0.022 Uiso calc R 1 . . H H4B_2 0.2005 0.6463 0.2614 0.022 Uiso calc R 1 . . H C5_2 0.1040(2) 0.4923(3) 0.24827(10) 0.0216(11) Uani d . 1 . . C H5A_2 0.0717 0.5476 0.2376 0.026 Uiso calc R 1 . . H H5B_2 0.0829 0.4843 0.2694 0.026 Uiso calc R 1 . . H C6_2 0.0855(3) 0.4035(3) 0.22875(9) 0.0218(11) Uani d . 1 . . C H6A_2 0.1206 0.3491 0.2389 0.026 Uiso calc R 1 . . H H6B_2 0.0193 0.3875 0.2266 0.026 Uiso calc R 1 . . H C7_2 0.1208(3) 0.3387(3) 0.17921(9) 0.0201(11) Uani d . 1 . . C H7A_2 0.0597 0.3084 0.1744 0.024 Uiso calc R 1 . . H H7B_2 0.1633 0.2921 0.1907 0.024 Uiso calc R 1 . . H C8_2 0.1567(3) 0.3701(3) 0.14902(10) 0.0196(12) Uani d . 1 . . C H8A_2 0.1750 0.3140 0.1371 0.023 Uiso calc R 1 . . H H8B_2 0.1087 0.4057 0.1354 0.023 Uiso calc R 1 . . H C9_2 0.3024(3) 0.4342(3) 0.13677(10) 0.0170(11) Uani d . 1 . . C H9A_2 0.2732 0.4319 0.1145 0.020 Uiso calc R 1 . . H H9B_2 0.3456 0.3800 0.1404 0.020 Uiso calc R 1 . . H C10_2 0.3524(3) 0.5270(3) 0.14325(9) 0.0175(10) Uani d . 1 . . C H10A_2 0.4058 0.5310 0.1311 0.021 Uiso calc R 1 . . H H10B_2 0.3110 0.5815 0.1372 0.021 Uiso calc R 1 . . H Cu3_3 0.24942(4) 0.49693(5) 0.397999(15) 0.01284(12) Uani d . 1 . . Cu O1_3 0.11635(15) 0.47735(18) 0.42204(5) 0.0171(6) Uani d . 1 . . O O2_3 0.15885(16) 0.39658(18) 0.36777(6) 0.0176(6) Uani d . 1 . . O O3_3 0.30572(16) 0.48526(19) 0.35101(6) 0.0174(6) Uani d . 1 . . O O4_3 0.39577(16) 0.56171(18) 0.40579(6) 0.0179(6) Uani d . 1 . . O O5_3 0.27226(16) 0.55954(18) 0.44428(6) 0.0199(6) Uani d . 1 . . O O6_3 0.2014(2) 0.6171(2) 0.38164(7) 0.0177(8) Uani d D 1 . . O H6W1_3 0.165(2) 0.606(3) 0.3677(7) 0.026 Uiso d D 1 . . H H6W2_3 0.182(2) 0.649(3) 0.3933(7) 0.026 Uiso d D 1 . . H O7_3 0.2987(2) 0.3808(2) 0.41612(8) 0.0206(8) Uani d D 1 . . O H7W1_3 0.302(3) 0.335(2) 0.4070(8) 0.031 Uiso d D 1 . . H H7W2_3 0.331(3) 0.379(3) 0.4313(7) 0.031 Uiso d D 1 . . H C1_3 0.0690(3) 0.3932(3) 0.41029(9) 0.0203(10) Uani d . 1 . . C H1A_3 0.0060 0.3923 0.4165 0.024 Uiso calc R 1 . . H H1B_3 0.1020 0.3357 0.4191 0.024 Uiso calc R 1 . . H C2_3 0.0655(2) 0.3946(3) 0.37455(9) 0.0207(10) Uani d . 1 . . C H2A_3 0.0338 0.3371 0.3652 0.025 Uiso calc R 1 . . H H2B_3 0.0320 0.4517 0.3657 0.025 Uiso calc R 1 . . H C3_3 0.1688(3) 0.4008(3) 0.33434(9) 0.0201(11) Uani d . 1 . . C H3A_3 0.1377 0.4580 0.3246 0.024 Uiso calc R 1 . . H H3B_3 0.1416 0.3435 0.3233 0.024 Uiso calc R 1 . . H C4_3 0.2704(3) 0.4052(3) 0.33215(10) 0.0186(11) Uani d . 1 . . C H4A_3 0.3006 0.3456 0.3403 0.022 Uiso calc R 1 . . H H4B_3 0.2819 0.4138 0.3098 0.022 Uiso calc R 1 . . H C5_3 0.4046(2) 0.4925(3) 0.35508(9) 0.0198(10) Uani d . 1 . . C H5A_3 0.4279 0.4999 0.3343 0.024 Uiso calc R 1 . . H H5B_3 0.4323 0.4345 0.3655 0.024 Uiso calc R 1 . . H C6_3 0.4280(3) 0.5786(3) 0.37542(9) 0.0223(11) Uani d . 1 . . C H6A_3 0.4952 0.5891 0.3782 0.027 Uiso calc R 1 . . H H6B_3 0.3979 0.6359 0.3653 0.027 Uiso calc R 1 . . H C7_3 0.3928(3) 0.6454(3) 0.42520(9) 0.0199(10) Uani d . 1 . . C H7A_3 0.3546 0.6954 0.4137 0.024 Uiso calc R 1 . . H H7B_3 0.4555 0.6710 0.4310 0.024 Uiso calc R 1 . . H C8_3 0.3517(3) 0.6154(3) 0.45445(10) 0.0200(11) Uani d . 1 . . C H8A_3 0.3966 0.5774 0.4685 0.024 Uiso calc R 1 . . H H8B_3 0.3345 0.6721 0.4663 0.024 Uiso calc R 1 . . H C9_3 0.1998(3) 0.5630(3) 0.46393(9) 0.0160(10) Uani d . 1 . . C H9A_3 0.1632 0.6220 0.4598 0.019 Uiso calc R 1 . . H H9B_3 0.2250 0.5618 0.4866 0.019 Uiso calc R 1 . . H C10_3 0.1408(3) 0.4762(3) 0.45567(9) 0.0199(10) Uani d . 1 . . C H10A_3 0.1753 0.4174 0.4622 0.024 Uiso calc R 1 . . H H10B_3 0.0849 0.4784 0.4667 0.024 Uiso calc R 1 . . H Cu4_4 0.24693(4) 0.49963(5) 0.598281(15) 0.01318(12) Uani d . 1 . . Cu O1_4 0.11960(16) 0.46769(18) 0.62466(6) 0.0176(6) Uani d . 1 . . O O2_4 0.16389(17) 0.38968(18) 0.57022(6) 0.0176(6) Uani d . 1 . . O O3_4 0.29688(16) 0.49301(18) 0.55050(6) 0.0184(6) Uani d . 1 . . O O4_4 0.38525(16) 0.58258(18) 0.60291(6) 0.0207(7) Uani d . 1 . . O O5_4 0.26749(16) 0.56651(17) 0.64388(6) 0.0190(6) Uani d . 1 . . O O6_4 0.1819(2) 0.6088(2) 0.58076(7) 0.0202(8) Uani d D 1 . . O H6W1_4 0.166(3) 0.617(3) 0.5640(5) 0.030 Uiso d D 1 . . H H6W2_4 0.167(3) 0.647(2) 0.5914(7) 0.030 Uiso d D 1 . . H O7_4 0.3113(2) 0.3919(2) 0.61659(7) 0.0217(8) Uani d D 1 . . O H7W1_4 0.342(3) 0.401(3) 0.6318(6) 0.033 Uiso d D 1 . . H H7W2_4 0.330(3) 0.351(2) 0.6079(8) 0.033 Uiso d D 1 . . H C1_4 0.0789(3) 0.3794(3) 0.61394(9) 0.0239(11) Uani d . 1 . . C H1A_4 0.0171 0.3730 0.6209 0.029 Uiso calc R 1 . . H H1B_4 0.1173 0.3254 0.6228 0.029 Uiso calc R 1 . . H C2_4 0.0720(3) 0.3792(3) 0.57813(9) 0.0261(11) Uani d . 1 . . C H2A_4 0.0449 0.3186 0.5695 0.031 Uiso calc R 1 . . H H2B_4 0.0330 0.4326 0.5692 0.031 Uiso calc R 1 . . H C3_4 0.1695(3) 0.3950(3) 0.53679(9) 0.0195(11) Uani d . 1 . . C H3A_4 0.1327 0.4492 0.5273 0.023 Uiso calc R 1 . . H H3B_4 0.1462 0.3355 0.5262 0.023 Uiso calc R 1 . . H C4_4 0.2695(3) 0.4088(3) 0.53322(10) 0.0179(11) Uani d . 1 . . C H4A_4 0.3060 0.3535 0.5420 0.021 Uiso calc R 1 . . H H4B_4 0.2782 0.4164 0.5106 0.021 Uiso calc R 1 . . H C5_4 0.3931(2) 0.5154(3) 0.55214(10) 0.0233(11) Uani d . 1 . . C H5A_4 0.4104 0.5262 0.5306 0.028 Uiso calc R 1 . . H H5B_4 0.4305 0.4622 0.5620 0.028 Uiso calc R 1 . . H C6_4 0.4093(3) 0.6040(3) 0.57179(9) 0.0249(11) Uani d . 1 . . C H6A_4 0.4746 0.6234 0.5731 0.030 Uiso calc R 1 . . H H6B_4 0.3708 0.6569 0.5622 0.030 Uiso calc R 1 . . H C7_4 0.3758(3) 0.6649(3) 0.62231(9) 0.0229(10) Uani d . 1 . . C H7A_4 0.3306 0.7098 0.6113 0.028 Uiso calc R 1 . . H H7B_4 0.4355 0.6981 0.6268 0.028 Uiso calc R 1 . . H C8_4 0.3434(3) 0.6304(3) 0.65272(10) 0.0215(11) Uani d . 1 . . C H8A_4 0.3936 0.5967 0.6659 0.026 Uiso calc R 1 . . H H8B_4 0.3233 0.6849 0.6650 0.026 Uiso calc R 1 . . H C9_4 0.1973(3) 0.5632(3) 0.66458(9) 0.0154(10) Uani d . 1 . . C H9A_4 0.1547 0.6178 0.6603 0.018 Uiso calc R 1 . . H H9B_4 0.2250 0.5663 0.6870 0.018 Uiso calc R 1 . . H C10_4 0.1466(3) 0.4707(3) 0.65821(8) 0.0185(10) Uani d . 1 . . C H10A_4 0.1870 0.4161 0.6650 0.022 Uiso calc R 1 . . H H10B_4 0.0920 0.4683 0.6698 0.022 Uiso calc R 1 . . H Cu5_5 0.25348(3) 0.50218(4) 0.803811(12) 0.01278(15) Uani d . 1 . . Cu O1_5 0.38550(16) 0.52695(19) 0.77939(6) 0.0173(7) Uani d . 1 . . O O2_5 0.34123(17) 0.60546(19) 0.83401(6) 0.0177(7) Uani d . 1 . . O O3_5 0.19581(17) 0.51258(19) 0.85016(6) 0.0165(7) Uani d . 1 . . O O4_5 0.10693(16) 0.43562(19) 0.79584(6) 0.0179(7) Uani d . 1 . . O O5_5 0.23341(16) 0.43698(18) 0.75804(6) 0.0168(7) Uani d . 1 . . O O6_5 0.3049(2) 0.3840(2) 0.82023(7) 0.0178(8) Uani d D 1 . . O H6W1_5 0.337(2) 0.379(3) 0.8355(6) 0.027 Uiso d D 1 . . H H6W2_5 0.314(3) 0.342(2) 0.8097(8) 0.027 Uiso d D 1 . . H O7_5 0.2017(2) 0.6168(2) 0.78568(7) 0.0170(8) Uani d D 1 . . O H7W1_5 0.169(2) 0.612(3) 0.7707(7) 0.026 Uiso d D 1 . . H H7W2_5 0.190(3) 0.659(2) 0.7948(8) 0.026 Uiso d D 1 . . H C1_5 0.4308(3) 0.6126(3) 0.79130(9) 0.0201(11) Uani d . 1 . . C H1A_5 0.3964 0.6693 0.7826 0.024 Uiso calc R 1 . . H H1B_5 0.4938 0.6155 0.7851 0.024 Uiso calc R 1 . . H C2_5 0.4341(3) 0.6102(3) 0.82694(9) 0.0188(10) Uani d . 1 . . C H2A_5 0.4690 0.5538 0.8357 0.023 Uiso calc R 1 . . H H2B_5 0.4645 0.6683 0.8364 0.023 Uiso calc R 1 . . H C3_5 0.3314(3) 0.5985(3) 0.86721(9) 0.0167(11) Uani d . 1 . . C H3A_5 0.3583 0.6550 0.8788 0.020 Uiso calc R 1 . . H H3B_5 0.3626 0.5406 0.8765 0.020 Uiso calc R 1 . . H C4_5 0.2303(3) 0.5932(3) 0.86903(9) 0.0166(11) Uani d . 1 . . C H4A_5 0.2182 0.5849 0.8913 0.020 Uiso calc R 1 . . H H4B_5 0.1999 0.6526 0.8607 0.020 Uiso calc R 1 . . H C5_5 0.0968(2) 0.5061(3) 0.84563(10) 0.0216(11) Uani d . 1 . . C H5A_5 0.0699 0.5638 0.8348 0.026 Uiso calc R 1 . . H H5B_5 0.0725 0.4997 0.8663 0.026 Uiso calc R 1 . . H C6_5 0.0737(3) 0.4190(3) 0.82549(9) 0.0199(11) Uani d . 1 . . C H6A_5 0.1034 0.3619 0.8358 0.024 Uiso calc R 1 . . H H6B_5 0.0064 0.4087 0.8224 0.024 Uiso calc R 1 . . H C7_5 0.1111(3) 0.3516(3) 0.77653(9) 0.0178(11) Uani d . 1 . . C H7A_5 0.0486 0.3260 0.7704 0.021 Uiso calc R 1 . . H H7B_5 0.1486 0.3018 0.7884 0.021 Uiso calc R 1 . . H C8_5 0.1543(3) 0.3806(3) 0.74741(10) 0.0189(11) Uani d . 1 . . C H8A_5 0.1725 0.3235 0.7360 0.023 Uiso calc R 1 . . H H8B_5 0.1102 0.4181 0.7329 0.023 Uiso calc R 1 . . H C9_5 0.3058(3) 0.4386(3) 0.73813(10) 0.0182(11) Uani d . 1 . . C H9A_5 0.2799 0.4378 0.7155 0.022 Uiso calc R 1 . . H H9B_5 0.3461 0.3823 0.7424 0.022 Uiso calc R 1 . . H C10_5 0.3590(3) 0.5282(3) 0.74565(9) 0.0206(11) Uani d . 1 . . C H10A_5 0.4139 0.5300 0.7342 0.025 Uiso calc R 1 . . H H10B_5 0.3205 0.5847 0.7395 0.025 Uiso calc R 1 . . H N1_6 0.0825(3) 0.6929(3) -0.09194(9) 0.0163(9) Uani d . 1 . . N O8_6 0.06454(19) 0.6210(2) -0.07600(7) 0.0221(8) Uani d . 1 . . O O9_6 0.1535(2) 0.7407(2) -0.08207(7) 0.0225(8) Uani d . 1 . . O O10_6 0.0339(2) 0.7155(2) -0.11652(7) 0.0245(8) Uani d . 1 . . O N2_7 0.1056(3) 0.6813(3) 0.11314(9) 0.0184(10) Uani d . 1 . . N O8_7 0.0908(2) 0.6050(2) 0.12764(7) 0.0224(8) Uani d . 1 . . O O9_7 0.18371(18) 0.7216(2) 0.11907(6) 0.0199(8) Uani d . 1 . . O O10_7 0.0459(2) 0.7165(2) 0.09344(7) 0.0250(8) Uani d . 1 . . O N3_8 0.0880(3) 0.6889(3) 0.31155(10) 0.0176(10) Uani d . 1 . . N O8_8 0.07759(19) 0.6175(2) 0.32887(7) 0.0183(8) Uani d . 1 . . O O9_8 0.15162(19) 0.7467(2) 0.31994(7) 0.0211(8) Uani d . 1 . . O O10_8 0.0363(2) 0.7003(2) 0.28642(7) 0.0246(8) Uani d . 1 . . O N4_9 0.0921(3) 0.6900(3) 0.50995(9) 0.0173(10) Uani d . 1 . . N O8_9 0.0702(2) 0.6158(2) 0.52349(8) 0.0347(9) Uani d . 1 . . O O9_9 0.1690(2) 0.7279(2) 0.52007(7) 0.0261(8) Uani d . 1 . . O O10_9 0.0435(2) 0.7251(2) 0.48741(8) 0.0280(9) Uani d . 1 . . O N5_10 0.1017(3) 0.6865(3) 0.71422(9) 0.0180(10) Uani d . 1 . . N O8_10 0.09463(19) 0.6111(2) 0.72975(7) 0.0203(8) Uani d . 1 . . O O9_10 0.1714(2) 0.7394(2) 0.72054(7) 0.0256(8) Uani d . 1 . . O O10_10 0.0416(2) 0.7083(2) 0.69207(7) 0.0265(9) Uani d . 1 . . O N6_11 0.3940(3) 0.3145(3) 0.08507(9) 0.0157(9) Uani d . 1 . . N O8_11 0.40149(19) 0.3912(2) 0.07008(7) 0.0207(8) Uani d . 1 . . O O9_11 0.3238(2) 0.2634(2) 0.07800(7) 0.0224(8) Uani d . 1 . . O O10_11 0.4535(2) 0.2911(2) 0.10674(7) 0.0242(8) Uani d . 1 . . O N7_12 0.4143(3) 0.3053(3) 0.29160(9) 0.0197(10) Uani d . 1 . . N O8_12 0.43429(19) 0.3777(2) 0.27637(7) 0.0241(8) Uani d . 1 . . O O9_12 0.3437(2) 0.2576(2) 0.28091(7) 0.0270(9) Uani d . 1 . . O O10_12 0.4613(2) 0.2805(2) 0.31648(7) 0.0253(8) Uani d . 1 . . O N8_13 0.4056(2) 0.3136(3) 0.48796(9) 0.0147(9) Uani d . 1 . . N O8_13 0.4129(2) 0.3851(2) 0.47060(7) 0.0217(8) Uani d . 1 . . O O9_13 0.3407(2) 0.2550(2) 0.47997(7) 0.0228(8) Uani d . 1 . . O O10_13 0.45942(19) 0.2998(2) 0.51232(7) 0.0237(8) Uani d . 1 . . O N9_14 0.3976(3) 0.3158(3) 0.68810(9) 0.0185(10) Uani d . 1 . . N O8_14 0.4153(2) 0.3915(2) 0.67404(7) 0.0196(8) Uani d . 1 . . O O9_14 0.3208(2) 0.2760(2) 0.68067(7) 0.0220(8) Uani d . 1 . . O O10_14 0.45407(19) 0.2816(2) 0.70929(7) 0.0231(8) Uani d . 1 . . O N10_15 0.4164(3) 0.3096(3) 0.88980(9) 0.0160(10) Uani d . 1 . . N O8_15 0.4274(2) 0.3822(2) 0.87312(7) 0.0220(8) Uani d . 1 . . O O9_15 0.3535(2) 0.2500(2) 0.88016(7) 0.0228(8) Uani d . 1 . . O O10_15 0.4653(2) 0.2958(2) 0.91532(7) 0.0244(8) Uani d . 1 . . O 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 Cu1_1 0.0140(3) 0.0129(4) 0.0124(3) 0.0018(3) 0.0014(2) 0.0008(3) O1_1 0.0172(15) 0.0173(18) 0.0120(15) 0.0008(14) 0.0012(12) -0.0006(14) O2_1 0.0170(16) 0.0203(18) 0.0121(17) 0.0003(14) 0.0027(13) -0.0012(14) O3_1 0.0106(15) 0.0228(19) 0.0203(16) -0.0010(14) 0.0025(13) -0.0015(14) O4_1 0.0197(16) 0.0231(19) 0.0170(17) -0.0019(14) 0.0056(13) 0.0008(14) O5_1 0.0171(16) 0.0191(18) 0.0154(16) -0.0035(13) 0.0043(13) -0.0009(13) O6_1 0.027(2) 0.020(2) 0.0120(19) 0.0032(16) -0.0012(16) -0.0023(15) O7_1 0.029(2) 0.020(2) 0.0178(19) 0.0072(17) -0.0034(15) -0.0021(16) C1_1 0.019(2) 0.014(3) 0.023(3) -0.004(2) 0.002(2) -0.004(2) C2_1 0.008(2) 0.027(3) 0.024(3) -0.006(2) 0.000(2) -0.006(2) C3_1 0.019(2) 0.018(3) 0.014(3) 0.002(2) 0.003(2) -0.001(2) C4_1 0.028(3) 0.014(3) 0.011(2) -0.004(2) 0.002(2) -0.002(2) C5_1 0.014(2) 0.028(3) 0.016(2) -0.004(2) 0.0022(19) -0.005(2) C6_1 0.016(2) 0.039(3) 0.019(3) -0.004(2) 0.007(2) 0.004(2) C7_1 0.025(3) 0.019(3) 0.021(3) 0.001(2) 0.002(2) -0.003(2) C8_1 0.022(3) 0.021(3) 0.023(3) -0.007(2) 0.003(2) -0.002(2) C9_1 0.017(3) 0.024(3) 0.013(3) -0.002(2) 0.001(2) 0.001(2) C10_1 0.018(2) 0.018(3) 0.014(2) -0.005(2) 0.006(2) 0.001(2) Cu2_2 0.0129(3) 0.0122(4) 0.0128(3) 0.0016(3) 0.0021(2) -0.0004(2) O1_2 0.0181(15) 0.0177(18) 0.0131(15) -0.0036(14) 0.0024(12) -0.0019(14) O2_2 0.0164(16) 0.0211(19) 0.0172(17) 0.0006(14) 0.0016(14) 0.0011(14) O3_2 0.0166(15) 0.0167(18) 0.0149(15) -0.0029(14) 0.0044(12) -0.0047(13) O4_2 0.0200(16) 0.0195(18) 0.0153(16) -0.0038(13) 0.0030(13) -0.0045(13) O5_2 0.0149(15) 0.0227(19) 0.0134(15) -0.0052(13) 0.0053(13) -0.0048(13) O6_2 0.0217(19) 0.018(2) 0.0145(19) 0.0059(16) 0.0003(15) -0.0024(16) O7_2 0.0257(19) 0.0148(19) 0.0184(19) 0.0063(16) 0.0002(15) -0.0020(15) C1_2 0.020(2) 0.024(3) 0.020(3) -0.010(2) 0.008(2) -0.003(2) C2_2 0.016(2) 0.021(3) 0.026(3) -0.003(2) 0.003(2) -0.005(2) C3_2 0.024(3) 0.023(3) 0.008(2) 0.000(2) -0.002(2) -0.007(2) C4_2 0.024(3) 0.020(3) 0.010(2) 0.009(2) 0.002(2) -0.002(2) C5_2 0.015(2) 0.032(3) 0.019(3) -0.002(2) 0.0068(19) -0.003(2) C6_2 0.022(2) 0.029(3) 0.015(3) -0.007(2) 0.007(2) -0.001(2) C7_2 0.020(3) 0.024(3) 0.017(2) -0.006(2) 0.007(2) -0.004(2) C8_2 0.018(2) 0.020(3) 0.020(3) -0.004(2) -0.001(2) -0.006(2) C9_2 0.022(3) 0.013(3) 0.015(3) -0.001(2) 0.003(2) -0.002(2) C10_2 0.016(2) 0.023(3) 0.014(2) 0.004(2) 0.0022(19) 0.006(2) Cu3_3 0.0132(2) 0.0121(3) 0.0131(2) 0.0009(2) 0.00130(18) 0.0004(2) O1_3 0.0156(14) 0.0213(17) 0.0135(14) -0.0025(13) -0.0013(12) -0.0013(13) O2_3 0.0150(15) 0.0257(18) 0.0125(15) 0.0004(13) 0.0031(12) 0.0010(13) O3_3 0.0119(14) 0.0198(17) 0.0209(15) -0.0029(13) 0.0038(12) -0.0041(13) O4_3 0.0194(15) 0.0181(17) 0.0168(15) -0.0018(13) 0.0047(12) -0.0015(13) O5_3 0.0185(15) 0.0227(17) 0.0192(15) -0.0059(13) 0.0052(12) -0.0045(13) O6_3 0.0185(18) 0.022(2) 0.0126(18) 0.0017(16) 0.0006(14) -0.0045(15) O7_3 0.0273(19) 0.015(2) 0.019(2) 0.0015(16) -0.0036(15) 0.0011(15) C1_3 0.015(2) 0.026(3) 0.020(2) -0.006(2) 0.0012(19) -0.001(2) C2_3 0.012(2) 0.026(3) 0.026(2) -0.0061(19) 0.0063(19) -0.005(2) C3_3 0.029(3) 0.020(3) 0.012(2) 0.000(2) 0.0013(19) -0.0051(19) C4_3 0.022(2) 0.018(3) 0.017(2) -0.001(2) 0.002(2) -0.006(2) C5_3 0.010(2) 0.026(3) 0.024(2) -0.004(2) 0.0000(18) 0.001(2) C6_3 0.013(2) 0.034(3) 0.019(2) -0.001(2) 0.0024(19) 0.002(2) C7_3 0.022(2) 0.021(3) 0.016(2) 0.003(2) 0.002(2) -0.0075(19) C8_3 0.018(2) 0.016(3) 0.026(3) -0.004(2) -0.001(2) -0.008(2) C9_3 0.018(2) 0.019(3) 0.011(2) -0.002(2) 0.0035(19) 0.0018(19) C10_3 0.014(2) 0.031(3) 0.015(2) -0.001(2) 0.0041(18) 0.002(2) Cu4_4 0.0138(2) 0.0126(3) 0.0132(2) 0.0015(2) 0.00189(18) -0.00076(19) O1_4 0.0208(15) 0.0172(17) 0.0144(15) -0.0045(13) 0.0010(12) -0.0017(12) O2_4 0.0170(15) 0.0214(17) 0.0149(15) -0.0003(13) 0.0048(12) -0.0021(13) O3_4 0.0131(14) 0.0210(18) 0.0212(15) -0.0002(13) 0.0026(12) -0.0045(13) O4_4 0.0200(15) 0.0249(18) 0.0179(15) -0.0033(13) 0.0056(13) -0.0021(13) O5_4 0.0160(15) 0.0233(18) 0.0182(15) -0.0048(13) 0.0045(12) -0.0058(12) O6_4 0.0283(19) 0.019(2) 0.0135(18) 0.0067(16) 0.0017(17) -0.0004(15) O7_4 0.028(2) 0.022(2) 0.0140(19) 0.0117(17) -0.0027(15) -0.0069(15) C1_4 0.022(2) 0.024(3) 0.026(3) -0.011(2) 0.008(2) -0.011(2) C2_4 0.024(3) 0.034(3) 0.022(2) -0.009(2) 0.008(2) -0.004(2) C3_4 0.023(2) 0.016(3) 0.019(2) -0.001(2) 0.0015(19) -0.0060(19) C4_4 0.024(3) 0.013(2) 0.016(2) 0.002(2) 0.000(2) 0.0002(18) C5_4 0.018(2) 0.035(3) 0.018(2) -0.005(2) 0.0056(19) 0.001(2) C6_4 0.020(2) 0.037(3) 0.019(3) -0.010(2) 0.008(2) -0.002(2) C7_4 0.029(3) 0.018(3) 0.022(2) -0.003(2) 0.003(2) -0.006(2) C8_4 0.017(2) 0.024(3) 0.024(3) -0.007(2) 0.004(2) -0.003(2) C9_4 0.016(2) 0.020(3) 0.011(2) 0.005(2) 0.0056(19) 0.0021(19) C10_4 0.027(2) 0.017(3) 0.012(2) 0.000(2) 0.0026(19) -0.0022(18) Cu5_5 0.0134(3) 0.0123(4) 0.0127(3) 0.0016(3) 0.0019(2) 0.0000(3) O1_5 0.0181(15) 0.0203(18) 0.0135(15) -0.0034(14) 0.0020(13) 0.0001(14) O2_5 0.0130(16) 0.0219(19) 0.0187(18) -0.0021(14) 0.0043(14) -0.0015(14) O3_5 0.0149(16) 0.0197(19) 0.0151(15) 0.0025(14) 0.0020(12) -0.0058(14) O4_5 0.0193(16) 0.0181(18) 0.0162(16) -0.0021(14) 0.0023(13) -0.0027(14) O5_5 0.0144(15) 0.0200(18) 0.0159(16) -0.0048(13) 0.0022(13) -0.0052(13) O6_5 0.0232(19) 0.012(2) 0.0169(19) 0.0052(15) -0.0016(15) -0.0012(15) O7_5 0.0230(19) 0.015(2) 0.0118(18) 0.0054(16) -0.0019(14) -0.0038(15) C1_5 0.022(3) 0.016(3) 0.023(3) -0.006(2) 0.006(2) -0.003(2) C2_5 0.019(2) 0.020(3) 0.018(2) 0.002(2) 0.003(2) -0.001(2) C3_5 0.022(2) 0.014(3) 0.013(2) -0.002(2) -0.001(2) -0.005(2) C4_5 0.022(3) 0.018(3) 0.010(2) 0.003(2) 0.002(2) 0.000(2) C5_5 0.018(2) 0.030(3) 0.019(2) 0.001(2) 0.0091(19) 0.000(2) C6_5 0.022(3) 0.023(3) 0.015(2) -0.005(2) 0.008(2) -0.002(2) C7_5 0.018(3) 0.015(3) 0.021(3) -0.006(2) 0.002(2) 0.000(2) C8_5 0.020(2) 0.020(3) 0.015(3) -0.004(2) -0.002(2) -0.002(2) C9_5 0.017(2) 0.024(3) 0.016(3) 0.006(2) 0.010(2) 0.001(2) C10_5 0.025(3) 0.021(3) 0.015(2) 0.000(2) 0.002(2) 0.002(2) N1_6 0.018(2) 0.012(2) 0.021(2) 0.0043(19) 0.0091(19) 0.000(2) O8_6 0.0268(18) 0.0174(19) 0.0232(18) -0.0046(15) 0.0073(15) 0.0064(15) O9_6 0.0269(18) 0.0207(19) 0.0184(18) -0.0114(15) -0.0033(15) 0.0002(14) O10_6 0.0237(18) 0.028(2) 0.0201(18) 0.0029(15) -0.0054(15) 0.0033(15) N2_7 0.022(2) 0.023(3) 0.011(2) 0.005(2) 0.0036(19) -0.0058(19) O8_7 0.0266(18) 0.021(2) 0.0200(18) -0.0022(16) 0.0038(14) 0.0040(16) O9_7 0.0150(16) 0.0217(19) 0.0219(17) -0.0040(14) -0.0021(14) 0.0004(14) O10_7 0.0209(18) 0.030(2) 0.024(2) 0.0068(16) -0.0010(15) 0.0057(16) N3_8 0.018(2) 0.012(3) 0.023(3) 0.0003(19) 0.005(2) -0.004(2) O8_8 0.0215(17) 0.0129(19) 0.0202(18) -0.0052(15) 0.0014(14) 0.0023(15) O9_8 0.0242(18) 0.0176(19) 0.0205(18) -0.0097(15) -0.0008(15) 0.0039(14) O10_8 0.0249(18) 0.030(2) 0.0163(18) -0.0004(16) -0.0075(15) -0.0004(15) N4_9 0.017(2) 0.021(3) 0.015(2) -0.002(2) 0.0076(19) -0.006(2) O8_9 0.042(2) 0.019(2) 0.048(2) -0.0037(17) 0.0240(18) 0.0094(18) O9_9 0.0282(18) 0.024(2) 0.0228(19) -0.0027(16) -0.0092(15) -0.0040(15) O10_9 0.0229(18) 0.036(2) 0.0232(18) 0.0093(16) -0.0047(15) 0.0030(16) N5_10 0.022(2) 0.018(3) 0.014(2) 0.003(2) 0.0034(19) -0.005(2) O8_10 0.0257(18) 0.0177(19) 0.0164(17) -0.0045(15) -0.0015(14) 0.0031(15) O9_10 0.0301(19) 0.022(2) 0.0239(19) -0.0096(17) -0.0006(16) 0.0034(16) O10_10 0.0235(19) 0.034(2) 0.0199(19) 0.0092(16) -0.0080(15) 0.0000(16) N6_11 0.018(2) 0.015(2) 0.015(2) 0.004(2) 0.0050(18) -0.0030(18) O8_11 0.0259(18) 0.0153(18) 0.0207(18) -0.0038(15) 0.0022(14) 0.0051(15) O9_11 0.0277(18) 0.0209(19) 0.0174(17) -0.0111(15) -0.0027(14) 0.0016(14) O10_11 0.0226(18) 0.031(2) 0.0172(19) 0.0094(16) -0.0064(15) 0.0027(16) N7_12 0.023(2) 0.014(3) 0.023(3) 0.000(2) 0.006(2) -0.002(2) O8_12 0.0302(19) 0.016(2) 0.0276(19) -0.0051(15) 0.0074(16) 0.0019(16) O9_12 0.033(2) 0.026(2) 0.0205(19) -0.0107(17) -0.0037(16) 0.0042(15) O10_12 0.0233(18) 0.033(2) 0.0174(18) 0.0074(15) -0.0063(14) 0.0027(15) N8_13 0.015(2) 0.017(3) 0.013(2) 0.0019(19) 0.0076(19) -0.002(2) O8_13 0.0258(18) 0.019(2) 0.0210(18) -0.0030(15) 0.0052(15) 0.0065(15) O9_13 0.0284(18) 0.0185(19) 0.0199(19) -0.0103(15) -0.0032(15) -0.0003(15) O10_13 0.0206(18) 0.025(2) 0.0228(18) 0.0051(15) -0.0080(15) 0.0043(15) N9_14 0.024(2) 0.013(2) 0.019(2) 0.003(2) 0.004(2) -0.0015(19) O8_14 0.0250(17) 0.0179(19) 0.0147(17) -0.0082(15) -0.0025(14) 0.0028(14) O9_14 0.0217(17) 0.0210(19) 0.0222(18) -0.0100(15) -0.0025(14) 0.0030(14) O10_14 0.0191(17) 0.031(2) 0.0181(18) 0.0054(16) -0.0009(15) 0.0029(15) N10_15 0.019(2) 0.018(3) 0.010(2) 0.003(2) 0.0001(18) -0.0049(19) O8_15 0.0250(18) 0.018(2) 0.0239(18) -0.0037(15) 0.0061(15) 0.0052(16) O9_15 0.0304(19) 0.0190(19) 0.0176(17) -0.0118(15) -0.0023(15) -0.0015(14) O10_15 0.0244(18) 0.026(2) 0.0200(18) 0.0053(15) -0.0082(15) 0.0022(15) 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 Cu1_1 O7_1 . 1.904(3) no Cu1_1 O6_1 . 1.920(3) no Cu1_1 O5_1 . 2.138(2) no Cu1_1 O2_1 . 2.220(3) no Cu1_1 O3_1 . 2.252(3) no Cu1_1 O4_1 . 2.329(3) no Cu1_1 O1_1 . 2.331(3) no O1_1 C1_1 . 1.441(4) no O1_1 C10_1 . 1.441(4) no O2_1 C3_1 . 1.441(4) no O2_1 C2_1 . 1.444(4) no O3_1 C4_1 . 1.438(4) no O3_1 C5_1 . 1.448(4) no O4_1 C6_1 . 1.444(4) no O4_1 C7_1 . 1.446(4) no O5_1 C9_1 . 1.435(4) no O5_1 C8_1 . 1.438(4) no O6_1 H6W1_1 . 0.729(19) no O6_1 H6W2_1 . 0.745(19) no O7_1 H7W1_1 . 0.756(19) no O7_1 H7W2_1 . 0.755(19) no C1_1 C2_1 . 1.509(5) no C1_1 H1A_1 . 0.9900 no C1_1 H1B_1 . 0.9900 no C2_1 H2A_1 . 0.9900 no C2_1 H2B_1 . 0.9900 no C3_1 C4_1 . 1.498(5) no C3_1 H3A_1 . 0.9900 no C3_1 H3B_1 . 0.9900 no C4_1 H4A_1 . 0.9900 no C4_1 H4B_1 . 0.9900 no C5_1 C6_1 . 1.506(5) no C5_1 H5A_1 . 0.9900 no C5_1 H5B_1 . 0.9900 no C6_1 H6A_1 . 0.9900 no C6_1 H6B_1 . 0.9900 no C7_1 C8_1 . 1.504(5) no C7_1 H7A_1 . 0.9900 no C7_1 H7B_1 . 0.9900 no C8_1 H8A_1 . 0.9900 no C8_1 H8B_1 . 0.9900 no C9_1 C10_1 . 1.517(5) no C9_1 H9A_1 . 0.9900 no C9_1 H9B_1 . 0.9900 no C10_1 H10A_1 . 0.9900 no C10_1 H10B_1 . 0.9900 no Cu2_2 O7_2 . 1.902(3) no Cu2_2 O6_2 . 1.912(3) no Cu2_2 O5_2 . 2.142(2) no Cu2_2 O2_2 . 2.206(3) no Cu2_2 O3_2 . 2.261(3) no Cu2_2 O4_2 . 2.316(3) no Cu2_2 O1_2 . 2.326(3) no O1_2 C1_2 . 1.434(4) no O1_2 C10_2 . 1.442(4) no O2_2 C3_2 . 1.439(4) no O2_2 C2_2 . 1.441(4) no O3_2 C4_2 . 1.442(4) no O3_2 C5_2 . 1.443(4) no O4_2 C7_2 . 1.436(4) no O4_2 C6_2 . 1.438(4) no O5_2 C9_2 . 1.428(4) no O5_2 C8_2 . 1.432(4) no O6_2 H6W1_2 . 0.715(19) no O6_2 H6W2_2 . 0.763(19) no O7_2 H7W1_2 . 0.756(19) no O7_2 H7W2_2 . 0.743(19) no C1_2 C2_2 . 1.524(5) no C1_2 H1A_2 . 0.9900 no C1_2 H1B_2 . 0.9900 no C2_2 H2A_2 . 0.9900 no C2_2 H2B_2 . 0.9900 no C3_2 C4_2 . 1.510(5) no C3_2 H3A_2 . 0.9900 no C3_2 H3B_2 . 0.9900 no C4_2 H4A_2 . 0.9900 no C4_2 H4B_2 . 0.9900 no C5_2 C6_2 . 1.503(5) no C5_2 H5A_2 . 0.9900 no C5_2 H5B_2 . 0.9900 no C6_2 H6A_2 . 0.9900 no C6_2 H6B_2 . 0.9900 no C7_2 C8_2 . 1.508(5) no C7_2 H7A_2 . 0.9900 no C7_2 H7B_2 . 0.9900 no C8_2 H8A_2 . 0.9900 no C8_2 H8B_2 . 0.9900 no C9_2 C10_2 . 1.503(5) no C9_2 H9A_2 . 0.9900 no C9_2 H9B_2 . 0.9900 no C10_2 H10A_2 . 0.9900 no C10_2 H10B_2 . 0.9900 no Cu3_3 O7_3 . 1.906(3) no Cu3_3 O6_3 . 1.925(3) no Cu3_3 O5_3 . 2.143(3) no Cu3_3 O2_3 . 2.233(3) no Cu3_3 O3_3 . 2.255(3) no Cu3_3 O4_3 . 2.317(2) no Cu3_3 O1_3 . 2.323(2) no O1_3 C1_3 . 1.429(4) no O1_3 C10_3 . 1.431(4) no O2_3 C2_3 . 1.432(4) no O2_3 C3_3 . 1.446(4) no O3_3 C4_3 . 1.439(4) no O3_3 C5_3 . 1.442(4) no O4_3 C7_3 . 1.438(4) no O4_3 C6_3 . 1.445(4) no O5_3 C8_3 . 1.428(4) no O5_3 C9_3 . 1.428(4) no O6_3 H6W1_3 . 0.760(19) no O6_3 H6W2_3 . 0.742(19) no O7_3 H7W1_3 . 0.761(19) no O7_3 H7W2_3 . 0.752(19) no C1_3 C2_3 . 1.513(5) no C1_3 H1A_3 . 0.9900 no C1_3 H1B_3 . 0.9900 no C2_3 H2A_3 . 0.9900 no C2_3 H2B_3 . 0.9900 no C3_3 C4_3 . 1.505(5) no C3_3 H3A_3 . 0.9900 no C3_3 H3B_3 . 0.9900 no C4_3 H4A_3 . 0.9900 no C4_3 H4B_3 . 0.9900 no C5_3 C6_3 . 1.501(5) no C5_3 H5A_3 . 0.9900 no C5_3 H5B_3 . 0.9900 no C6_3 H6A_3 . 0.9900 no C6_3 H6B_3 . 0.9900 no C7_3 C8_3 . 1.504(5) no C7_3 H7A_3 . 0.9900 no C7_3 H7B_3 . 0.9900 no C8_3 H8A_3 . 0.9900 no C8_3 H8B_3 . 0.9900 no C9_3 C10_3 . 1.510(5) no C9_3 H9A_3 . 0.9900 no C9_3 H9B_3 . 0.9900 no C10_3 H10A_3 . 0.9900 no C10_3 H10B_3 . 0.9900 no Cu4_4 O7_4 . 1.899(3) no Cu4_4 O6_4 . 1.908(3) no Cu4_4 O5_4 . 2.141(2) no Cu4_4 O2_4 . 2.222(3) no Cu4_4 O3_4 . 2.240(3) no Cu4_4 O4_4 . 2.326(3) no Cu4_4 O1_4 . 2.332(3) no O1_4 C1_4 . 1.426(4) no O1_4 C10_4 . 1.434(4) no O2_4 C2_4 . 1.434(4) no O2_4 C3_4 . 1.434(4) no O3_4 C4_4 . 1.423(4) no O3_4 C5_4 . 1.439(4) no O4_4 C7_4 . 1.435(4) no O4_4 C6_4 . 1.440(4) no O5_4 C9_4 . 1.432(4) no O5_4 C8_4 . 1.443(4) no O6_4 H6W1_4 . 0.733(19) no O6_4 H6W2_4 . 0.750(19) no O7_4 H7W1_4 . 0.752(19) no O7_4 H7W2_4 . 0.752(19) no C1_4 C2_4 . 1.512(5) no C1_4 H1A_4 . 0.9900 no C1_4 H1B_4 . 0.9900 no C2_4 H2A_4 . 0.9900 no C2_4 H2B_4 . 0.9900 no C3_4 C4_4 . 1.504(5) no C3_4 H3A_4 . 0.9900 no C3_4 H3B_4 . 0.9900 no C4_4 H4A_4 . 0.9900 no C4_4 H4B_4 . 0.9900 no C5_4 C6_4 . 1.501(5) no C5_4 H5A_4 . 0.9900 no C5_4 H5B_4 . 0.9900 no C6_4 H6A_4 . 0.9900 no C6_4 H6B_4 . 0.9900 no C7_4 C8_4 . 1.508(5) no C7_4 H7A_4 . 0.9900 no C7_4 H7B_4 . 0.9900 no C8_4 H8A_4 . 0.9900 no C8_4 H8B_4 . 0.9900 no C9_4 C10_4 . 1.504(5) no C9_4 H9A_4 . 0.9900 no C9_4 H9B_4 . 0.9900 no C10_4 H10A_4 . 0.9900 no C10_4 H10B_4 . 0.9900 no Cu5_5 O7_5 . 1.901(3) no Cu5_5 O6_5 . 1.918(3) no Cu5_5 O5_5 . 2.137(2) no Cu5_5 O2_5 . 2.237(3) no Cu5_5 O3_5 . 2.238(3) no Cu5_5 O1_5 . 2.328(3) no Cu5_5 O4_5 . 2.330(3) no O1_5 C1_5 . 1.436(4) no O1_5 C10_5 . 1.440(4) no O2_5 C2_5 . 1.430(4) no O2_5 C3_5 . 1.438(4) no O3_5 C4_5 . 1.443(4) no O3_5 C5_5 . 1.444(4) no O4_5 C6_5 . 1.422(4) no O4_5 C7_5 . 1.441(4) no O5_5 C8_5 . 1.432(4) no O5_5 C9_5 . 1.434(4) no O6_5 H6W1_5 . 0.754(19) no O6_5 H6W2_5 . 0.763(19) no O7_5 H7W1_5 . 0.755(19) no O7_5 H7W2_5 . 0.743(19) no C1_5 C2_5 . 1.509(5) no C1_5 H1A_5 . 0.9900 no C1_5 H1B_5 . 0.9900 no C2_5 H2A_5 . 0.9900 no C2_5 H2B_5 . 0.9900 no C3_5 C4_5 . 1.495(5) no C3_5 H3A_5 . 0.9900 no C3_5 H3B_5 . 0.9900 no C4_5 H4A_5 . 0.9900 no C4_5 H4B_5 . 0.9900 no C5_5 C6_5 . 1.507(5) no C5_5 H5A_5 . 0.9900 no C5_5 H5B_5 . 0.9900 no C6_5 H6A_5 . 0.9900 no C6_5 H6B_5 . 0.9900 no C7_5 C8_5 . 1.511(5) no C7_5 H7A_5 . 0.9900 no C7_5 H7B_5 . 0.9900 no C8_5 H8A_5 . 0.9900 no C8_5 H8B_5 . 0.9900 no C9_5 C10_5 . 1.493(5) no C9_5 H9A_5 . 0.9900 no C9_5 H9B_5 . 0.9900 no C10_5 H10A_5 . 0.9900 no C10_5 H10B_5 . 0.9900 no N1_6 O10_6 . 1.234(4) no N1_6 O8_6 . 1.260(4) no N1_6 O9_6 . 1.267(4) no N2_7 O10_7 . 1.239(4) no N2_7 O8_7 . 1.266(4) no N2_7 O9_7 . 1.275(4) no N3_8 O10_8 . 1.243(4) no N3_8 O9_8 . 1.255(4) no N3_8 O8_8 . 1.263(4) no N4_9 O10_9 . 1.226(4) no N4_9 O8_9 . 1.250(4) no N4_9 O9_9 . 1.274(4) no N5_10 O10_10 . 1.248(4) no N5_10 O8_10 . 1.257(4) no N5_10 O9_10 . 1.266(4) no N6_11 O10_11 . 1.235(4) no N6_11 O9_11 . 1.261(4) no N6_11 O8_11 . 1.262(4) no N7_12 O10_12 . 1.240(4) no N7_12 O8_12 . 1.257(4) no N7_12 O9_12 . 1.270(4) no N8_13 O10_13 . 1.239(4) no N8_13 O8_13 . 1.258(4) no N8_13 O9_13 . 1.272(4) no N9_14 O10_14 . 1.244(4) no N9_14 O8_14 . 1.261(4) no N9_14 O9_14 . 1.263(4) no N10_15 O10_15 . 1.241(4) no N10_15 O8_15 . 1.262(4) no N10_15 O9_15 . 1.275(4) no _cod_database_code 2100293