#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7050884.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_7050884
_journal_name_full  'New Journal of Chemistry'
_journal_year       2002
loop_
_publ_author_name
'Tian, Yu-Peng'
'Zhang, Xun-Jun'
'Fun, Hoong-Kun'
'Xu, Zhi-Qiang'
'Usman, Anwar'
'Chantrapomma, Suchada'
'Thompson, Laurence K.'
'Li, Sheng-Li'
'Ma, Wen'
'Zhang, Ming-Liang'
'Jiang, Min-Hua'
_publ_section_title
;
Structural Diversity and Properties of a Series of
Dinuclear and Mononuclear Copper (II) and Copper (I) Carboxylato Complexes
;
_chemical_formula_sum  'C68 H54 Cl Cu2 N7 O12'
_chemical_formula_weight  1323.71
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a  14.2574(4)
_cell_length_b  24.8155(7)
_cell_length_c  21.5853(5)
_cell_angle_alpha  90.00
_cell_angle_beta  129.6300(10)
_cell_angle_gamma  90.00
_cell_volume  5881.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.495
_diffrn_ambient_temperature  293(2)
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.56772(4) 0.18135(2) -0.27410(3) 0.03744(17) Uani 1 1 d . . .
Cu2 Cu -0.71016(4) 0.17478(2) -0.46179(3) 0.03933(17) Uani 1 1 d . . .
Cl1 Cl 0.0859(2) -0.01471(12) -0.12917(15) 0.1542(12) Uani 1 1 d . . .
O1 O -0.9132(3) 0.1514(2) -0.4476(2) 0.0835(16) Uani 1 1 d . . .
O2 O -0.7385(2) 0.19602(12) -0.36885(15) 0.0394(9) Uani 1 1 d . . .
O3 O -0.5355(2) 0.19197(12) -0.36464(16) 0.0406(9) Uani 1 1 d . . .
O4 O -0.6919(3) 0.09941(12) -0.43001(17) 0.0490(11) Uani 1 1 d . . .
O5 O -0.5909(3) 0.10450(13) -0.29621(16) 0.0517(11) Uani 1 1 d . . .
O6 O -0.5182(3) 0.15383(17) -0.44949(19) 0.0681(13) Uani 1 1 d . . .
O7 O 0.0349(6) -0.0235(5) -0.0837(5) 0.287(6) Uani 1 1 d . . .
O8 O 0.1740(8) 0.0269(4) -0.0922(6) 0.359(6) Uani 1 1 d . . .
O9 O 0.1434(7) -0.0652(3) -0.1277(5) 0.264(5) Uani 1 1 d . . .
O10 O -0.0172(11) 0.0002(6) -0.2054(5) 0.517(11) Uani 1 1 d . . .
O1W O 0.0134(7) -0.4552(3) -0.0282(5) 0.237(4) Uani 1 1 d . . .
H1W1 H 0.0280 -0.4311 -0.0520 0.106 Uiso 1 1 d . . .
H2W1 H -0.0625 -0.4640 -0.0474 0.508 Uiso 1 1 d . . .
N1 N -0.7647(3) 0.20230(17) -0.2492(2) 0.0557(13) Uani 1 1 d . . .
N2 N -0.8563(3) 0.15559(16) -0.5740(2) 0.0421(11) Uani 1 1 d . . .
N3 N -0.7461(3) 0.24762(15) -0.50996(19) 0.0384(10) Uani 1 1 d . . .
N4 N -0.2744(3) 0.20043(16) -0.2476(2) 0.0447(12) Uani 1 1 d . . .
N5 N -0.5725(4) -0.00395(17) -0.2823(3) 0.083(2) Uani 1 1 d . . .
N6 N -0.4123(3) 0.16865(14) -0.16378(19) 0.0392(11) Uani 1 1 d . . .
N7 N -0.5363(3) 0.25712(13) -0.23681(19) 0.0346(10) Uani 1 1 d . . .
C1 C -0.7831(4) 0.2573(2) -0.2464(3) 0.0496(14) Uani 1 1 d . . .
C2 C -0.8664(4) 0.2921(2) -0.3088(3) 0.0598(18) Uani 1 1 d . . .
H2A H -0.9227 0.2792 -0.3631 0.055(14) Uiso 1 1 d R . .
C3 C -0.8655(4) 0.3450(2) -0.2914(3) 0.0601(18) Uani 1 1 d . . .
H3A H -0.9231 0.3695 -0.3337 0.10(2) Uiso 1 1 d R . .
C4 C -0.7819(4) 0.3635(2) -0.2119(3) 0.0572(16) Uani 1 1 d . . .
H4A H -0.7822 0.4007 -0.1997 0.040(13) Uiso 1 1 d R . .
C5 C -0.6984(3) 0.32912(19) -0.1503(2) 0.0423(13) Uani 1 1 d . . .
H5A H -0.6409 0.3417 -0.0959 0.044(13) Uiso 1 1 d R . .
C6 C -0.6971(4) 0.27619(19) -0.1671(2) 0.0403(13) Uani 1 1 d . . .
C7 C -0.6242(4) 0.22954(19) -0.1206(2) 0.0449(13) Uani 1 1 d . . .
C8 C -0.5246(4) 0.2229(2) -0.0386(3) 0.0532(15) Uani 1 1 d . . .
H8A H -0.4931 0.2529 -0.0024 0.084(19) Uiso 1 1 d R . .
C9 C -0.4735(5) 0.1722(2) -0.0115(3) 0.071(2) Uani 1 1 d . . .
H9A H -0.4036 0.1674 0.0441 0.068(16) Uiso 1 1 d R . .
C10 C -0.5196(5) 0.1282(2) -0.0623(3) 0.0730(19) Uani 1 1 d . . .
H10A H -0.4830 0.0934 -0.0410 0.080(18) Uiso 1 1 d R . .
C11 C -0.6196(4) 0.1335(2) -0.1445(3) 0.0664(17) Uani 1 1 d . . .
H11A H -0.6532 0.1035 -0.1809 0.056(14) Uiso 1 1 d R . .
C12 C -0.6674(4) 0.1851(2) -0.1709(3) 0.0500(14) Uani 1 1 d . . .
C13 C -0.8442(5) 0.1679(2) -0.3195(3) 0.0667(18) Uani 1 1 d . . .
H13A H -0.8308 0.1312 -0.3016 0.030(11) Uiso 1 1 d R . .
H13B H -0.9268 0.1770 -0.3441 0.058(16) Uiso 1 1 d R . .
C14 C -0.8302(4) 0.17236(19) -0.3829(2) 0.0406(14) Uani 1 1 d . . .
C15 C -0.9067(4) 0.1076(2) -0.6038(3) 0.0587(17) Uani 1 1 d . . .
H15A H -0.8716 0.0769 -0.5686 0.085(19) Uiso 1 1 d R . .
C16 C -1.0100(4) 0.1025(3) -0.6846(3) 0.070(2) Uani 1 1 d . . .
H16A H -1.0463 0.0677 -0.7052 0.11(2) Uiso 1 1 d R . .
C17 C -1.0572(4) 0.1449(3) -0.7348(3) 0.079(2) Uani 1 1 d . . .
H17A H -1.1264 0.1405 -0.7907 0.068(16) Uiso 1 1 d R . .
C18 C -1.0079(4) 0.1955(2) -0.7058(3) 0.0558(17) Uani 1 1 d . . .
C19 C -1.0478(4) 0.2457(3) -0.7512(3) 0.076(2) Uani 1 1 d . . .
H19A H -1.1178 0.2447 -0.8074 0.092(19) Uiso 1 1 d R . .
C20 C -0.9942(4) 0.2907(3) -0.7196(3) 0.0696(18) Uani 1 1 d . . .
H20A H -1.0251 0.3224 -0.7528 0.12(3) Uiso 1 1 d R . .
C21 C -0.8893(4) 0.2961(2) -0.6365(3) 0.0616(16) Uani 1 1 d . . .
C22 C -0.8249(4) 0.3423(2) -0.5984(3) 0.0693(16) Uani 1 1 d . . .
H22A H -0.8474 0.3750 -0.6288 0.12(3) Uiso 1 1 d R . .
C23 C -0.7254(4) 0.3417(2) -0.5176(3) 0.0668(18) Uani 1 1 d . . .
H23A H -0.6850 0.3748 -0.4902 0.077(17) Uiso 1 1 d R . .
C24 C -0.6876(4) 0.2941(2) -0.4755(3) 0.0511(14) Uani 1 1 d . . .
H24A H -0.6166 0.2938 -0.4196 0.072(17) Uiso 1 1 d R . .
C25 C -0.8461(4) 0.24917(19) -0.5897(2) 0.0423(13) Uani 1 1 d . . .
C26 C -0.9045(3) 0.1990(2) -0.6238(2) 0.0405(13) Uani 1 1 d . . .
C27 C -0.4724(4) 0.17295(19) -0.3814(2) 0.0428(14) Uani 1 1 d . . .
C28 C -0.3370(4) 0.1738(2) -0.3259(3) 0.0607(19) Uani 1 1 d . . .
H28A H -0.3121 0.1910 -0.3531 0.057(16) Uiso 1 1 d R . .
H28B H -0.3092 0.1372 -0.3156 0.072(17) Uiso 1 1 d R . .
C29 C -0.2746(3) 0.25469(18) -0.2367(2) 0.0374(13) Uani 1 1 d . . .
C30 C -0.3494(4) 0.2949(2) -0.2926(3) 0.0587(18) Uani 1 1 d . . .
H30A H -0.4103 0.2862 -0.3485 0.079(18) Uiso 1 1 d R . .
C31 C -0.3334(4) 0.3468(2) -0.2663(3) 0.0598(19) Uani 1 1 d . . .
H31A H -0.3830 0.3749 -0.3043 0.11(2) Uiso 1 1 d R . .
C32 C -0.2472(4) 0.3591(2) -0.1863(3) 0.0608(18) Uani 1 1 d . . .
H32A H -0.2411 0.3954 -0.1687 0.026(11) Uiso 1 1 d R . .
C33 C -0.1692(4) 0.32077(19) -0.1297(3) 0.0483(15) Uani 1 1 d . . .
H33A H -0.1052 0.3300 -0.0743 0.042(13) Uiso 1 1 d R . .
C34 C -0.1842(3) 0.26701(18) -0.1556(2) 0.0387(13) Uani 1 1 d . . .
C35 C -0.1186(3) 0.21777(19) -0.1157(2) 0.0391(13) Uani 1 1 d . . .
C36 C -0.0165(4) 0.2055(2) -0.0354(3) 0.0479(15) Uani 1 1 d . . .
H36A H 0.0239 0.2333 0.0048 0.18(4) Uiso 1 1 d R . .
C37 C 0.0229(4) 0.1529(2) -0.0172(3) 0.0593(18) Uani 1 1 d . . .
H37A H 0.0923 0.1439 0.0370 0.054(14) Uiso 1 1 d R . .
C38 C -0.0364(4) 0.1132(2) -0.0766(3) 0.0635(19) Uani 1 1 d . . .
H38A H -0.0073 0.0768 -0.0614 0.064(16) Uiso 1 1 d R . .
C39 C -0.1349(4) 0.1244(2) -0.1546(3) 0.0531(17) Uani 1 1 d . . .
H39A H -0.1733 0.0973 -0.1957 0.033(11) Uiso 1 1 d R . .
C40 C -0.1763(3) 0.17722(18) -0.1732(2) 0.0384(13) Uani 1 1 d . . .
C41 C -0.6058(5) -0.0076(2) -0.2316(3) 0.077(3) Uani 1 1 d . . .
C42 C -0.7175(5) -0.0009(2) -0.2496(4) 0.089(3) Uani 1 1 d . . .
H42A H -0.7886 0.0085 -0.3031 0.081(18) Uiso 1 1 d R . .
C43 C -0.7193(6) -0.0081(3) -0.1883(4) 0.090(3) Uani 1 1 d . . .
H43A H -0.7956 -0.0040 -0.1992 0.056(16) Uiso 1 1 d R . .
C44 C -0.6196(7) -0.0210(3) -0.1131(4) 0.106(3) Uani 1 1 d . . .
H44A H -0.6264 -0.0264 -0.0720 0.11(2) Uiso 1 1 d R . .
C45 C -0.5048(6) -0.0272(2) -0.0924(4) 0.094(3) Uani 1 1 d . . .
H45A H -0.4334 -0.0356 -0.0386 0.087(19) Uiso 1 1 d R . .
C46 C -0.4994(5) -0.0206(2) -0.1533(3) 0.072(2) Uani 1 1 d . . .
C47 C -0.4034(6) -0.0215(2) -0.1567(3) 0.079(3) Uani 1 1 d . . .
C48 C -0.2636(6) -0.0304(2) -0.0997(4) 0.128(4) Uani 1 1 d . . .
H48A H -0.2268 -0.0396 -0.0452 0.24(5) Uiso 1 1 d R . .
C49 C -0.1900(7) -0.0261(3) -0.1221(5) 0.123(4) Uani 1 1 d . . .
H49A H -0.1034 -0.0307 -0.0825 0.23(5) Uiso 1 1 d R . .
C50 C -0.2496(6) -0.0146(2) -0.2022(4) 0.099(3) Uani 1 1 d . . .
H50A H -0.1994 -0.0127 -0.2174 0.13(3) Uiso 1 1 d R . .
C51 C -0.3734(6) -0.0069(2) -0.2604(4) 0.102(3) Uani 1 1 d . . .
H51A H -0.4096 0.0014 -0.3150 0.12(3) Uiso 1 1 d R . .
C52 C -0.4463(5) -0.0108(2) -0.2369(4) 0.076(2) Uani 1 1 d . . .
C53 C -0.6532(5) 0.0186(2) -0.3619(3) 0.079(3) Uani 1 1 d . . .
H53A H -0.6359 0.0029 -0.3943 0.11(2) Uiso 1 1 d R . .
H53B H -0.7354 0.0095 -0.3856 0.11(2) Uiso 1 1 d R . .
C54 C -0.6436(4) 0.08053(18) -0.3620(3) 0.0453(16) Uani 1 1 d . . .
C55 C -0.3518(4) 0.1228(2) -0.1286(3) 0.0506(15) Uani 1 1 d . . .
H55A H -0.3793 0.0907 -0.1607 0.067(16) Uiso 1 1 d R . .
C56 C -0.2511(4) 0.1202(2) -0.0488(3) 0.0587(18) Uani 1 1 d . . .
H56A H -0.2124 0.0862 -0.0250 0.10(2) Uiso 1 1 d R . .
C57 C -0.2082(4) 0.1654(3) -0.0032(3) 0.0593(18) Uani 1 1 d . . .
H57A H -0.1376 0.1634 0.0527 0.10(2) Uiso 1 1 d R . .
C58 C -0.2664(4) 0.2153(2) -0.0371(3) 0.0500(16) Uani 1 1 d . . .
C59 C -0.2310(5) 0.2654(3) 0.0037(3) 0.068(2) Uani 1 1 d . . .
H59A H -0.1580 0.2667 0.0589 0.15(3) Uiso 1 1 d R . .
C60 C -0.2935(4) 0.3108(2) -0.0323(3) 0.0675(19) Uani 1 1 d . . .
H60A H -0.2710 0.3431 -0.0012 0.055(14) Uiso 1 1 d R . .
C61 C -0.3996(4) 0.31172(19) -0.1183(3) 0.0463(15) Uani 1 1 d . . .
C62 C -0.4693(4) 0.3569(2) -0.1623(3) 0.0594(17) Uani 1 1 d . . .
H62A H -0.4453 0.3916 -0.1368 0.080(18) Uiso 1 1 d R . .
C63 C -0.5694(4) 0.35170(18) -0.2402(3) 0.0517(15) Uani 1 1 d . . .
H63A H -0.6177 0.3827 -0.2706 0.068(16) Uiso 1 1 d R . .
C64 C -0.6023(3) 0.30085(18) -0.2759(2) 0.0395(13) Uani 1 1 d . . .
H64A H -0.6757 0.2972 -0.3306 0.018(10) Uiso 1 1 d R . .
C65 C -0.4377(3) 0.26217(17) -0.1590(2) 0.0356(12) Uani 1 1 d . . .
C66 C -0.3692(3) 0.21451(18) -0.1190(2) 0.0359(13) Uani 1 1 d . . .
C67 C -0.1043(3) 0.05943(7) -0.34115(12) 0.0716(19) Uani 1 1 d D . .
H67A H -0.1452 0.0440 -0.3227 0.086 Uiso 1 1 calc R . .
H67B H -0.0174 0.0531 -0.3013 0.086 Uiso 1 1 calc R . .
C68 C -0.1553(7) 0.0384(4) -0.4224(2) 0.55(2) Uani 1 1 d D . .
H68A H -0.1240 0.0029 -0.4169 0.826 Uiso 1 1 calc R . .
H68B H -0.1320 0.0619 -0.4459 0.826 Uiso 1 1 calc R . .
H68C H -0.2425 0.0370 -0.4565 0.826 Uiso 1 1 calc R . .
O11 O -0.1323(10) 0.11695(10) -0.3604(5) 0.793(17) Uani 1 1 d D . .
H11B H -0.1163 0.1329 -0.3214 1.190 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0398(3) 0.0184(3) 0.0296(2) -0.00025(19) 0.01073(18) -0.0005(2)
Cu2 0.0392(3) 0.0243(3) 0.0294(2) 0.0012(2) 0.01022(18) -0.0013(2)
Cl1 0.1763(18) 0.116(2) 0.1198(16) -0.0075(15) 0.0710(14) 0.0011(17)
O1 0.0561(19) 0.125(4) 0.0409(17) -0.019(2) 0.0175(14) -0.024(2)
O2 0.0366(13) 0.0267(16) 0.0378(13) 0.0022(12) 0.0157(10) 0.0024(12)
O3 0.0311(13) 0.0311(17) 0.0424(13) -0.0021(12) 0.0154(10) -0.0001(12)
O4 0.0626(16) 0.0159(15) 0.0395(14) -0.0056(12) 0.0190(12) -0.0038(13)
O5 0.0598(17) 0.0295(18) 0.0316(14) 0.0039(12) 0.0132(12) -0.0032(14)
O6 0.0568(17) 0.080(3) 0.0421(16) -0.0115(17) 0.0198(13) 0.0034(19)
O7 0.240(4) 0.472(17) 0.259(5) 0.068(7) 0.211(4) 0.021(8)
O8 0.498(8) 0.226(7) 0.351(9) -0.155(7) 0.270(7) -0.276(6)
O9 0.404(8) 0.102(6) 0.240(7) -0.010(5) 0.185(6) 0.089(6)
O10 0.415(13) 0.60(2) 0.100(7) 0.026(10) -0.040(8) 0.278(13)
O1W 0.320(6) 0.124(7) 0.348(7) 0.061(5) 0.250(5) 0.050(5)
N1 0.082(2) 0.041(2) 0.0447(16) -0.0170(16) 0.0405(14) -0.020(2)
N2 0.0383(16) 0.039(2) 0.0382(16) 0.0009(15) 0.0193(12) -0.0038(17)
N3 0.0420(15) 0.027(2) 0.0466(15) -0.0003(14) 0.0284(12) 0.0033(15)
N4 0.0378(17) 0.038(2) 0.0318(16) 0.0007(15) 0.0098(13) -0.0060(17)
N5 0.111(3) 0.019(2) 0.048(2) 0.0025(18) 0.018(2) -0.001(2)
N6 0.0450(16) 0.0238(19) 0.0374(15) -0.0042(13) 0.0210(12) 0.0013(15)
N7 0.0362(15) 0.0171(17) 0.0444(15) 0.0047(13) 0.0228(12) 0.0015(14)
C1 0.058(2) 0.048(3) 0.0478(19) -0.004(2) 0.0361(16) -0.010(2)
C2 0.045(2) 0.078(4) 0.038(2) 0.009(2) 0.0176(18) -0.004(3)
C3 0.051(2) 0.068(4) 0.054(2) 0.015(2) 0.0302(18) 0.008(3)
C4 0.065(2) 0.052(3) 0.067(2) 0.007(2) 0.0477(18) -0.001(2)
C5 0.0467(19) 0.041(3) 0.0412(18) 0.0031(18) 0.0289(14) 0.003(2)
C6 0.0497(19) 0.039(3) 0.0385(17) 0.0048(17) 0.0312(14) 0.000(2)
C7 0.061(2) 0.032(3) 0.0498(19) -0.0036(18) 0.0388(15) -0.008(2)
C8 0.067(2) 0.044(3) 0.047(2) 0.008(2) 0.0361(17) 0.010(2)
C9 0.083(3) 0.063(4) 0.067(3) 0.013(3) 0.048(2) 0.020(3)
C10 0.104(3) 0.049(4) 0.086(3) 0.019(3) 0.070(2) 0.019(3)
C11 0.104(3) 0.032(3) 0.087(3) -0.009(2) 0.072(2) -0.009(3)
C12 0.071(2) 0.041(3) 0.0498(19) -0.0068(19) 0.0440(16) -0.016(2)
C13 0.087(3) 0.050(3) 0.058(2) -0.026(2) 0.044(2) -0.032(3)
C14 0.039(2) 0.039(3) 0.0315(18) 0.0006(17) 0.0162(15) 0.003(2)
C15 0.064(3) 0.047(3) 0.050(2) -0.013(2) 0.0288(19) -0.012(2)
C16 0.060(3) 0.072(4) 0.049(3) -0.018(3) 0.020(2) -0.022(3)
C17 0.043(3) 0.128(6) 0.036(2) -0.012(3) 0.011(2) 0.005(3)
C18 0.039(2) 0.083(4) 0.0343(19) 0.000(2) 0.0179(16) 0.020(2)
C19 0.059(3) 0.122(5) 0.037(2) 0.024(3) 0.0259(18) 0.043(3)
C20 0.074(3) 0.081(4) 0.057(2) 0.033(3) 0.0431(19) 0.043(3)
C21 0.078(2) 0.060(3) 0.071(2) 0.034(2) 0.0593(17) 0.040(2)
C22 0.099(3) 0.038(3) 0.113(3) 0.032(2) 0.086(2) 0.033(2)
C23 0.084(3) 0.024(3) 0.108(3) 0.008(2) 0.068(2) 0.011(2)
C24 0.063(2) 0.029(3) 0.076(2) -0.001(2) 0.0512(17) 0.002(2)
C25 0.0495(19) 0.037(3) 0.0462(18) 0.0107(18) 0.0331(14) 0.013(2)
C26 0.0373(18) 0.053(3) 0.0315(16) 0.0067(18) 0.0222(13) 0.007(2)
C27 0.036(2) 0.038(3) 0.0341(19) 0.0038(18) 0.0125(16) -0.005(2)
C28 0.043(2) 0.064(4) 0.042(2) -0.002(2) 0.011(2) 0.004(3)
C29 0.0292(18) 0.035(3) 0.0384(18) 0.0062(17) 0.0171(14) -0.0030(18)
C30 0.050(2) 0.050(3) 0.049(2) 0.021(2) 0.0185(19) 0.006(2)
C31 0.052(3) 0.031(3) 0.068(3) 0.021(2) 0.025(2) 0.005(2)
C32 0.067(3) 0.031(3) 0.085(3) 0.011(2) 0.049(2) 0.003(2)
C33 0.050(2) 0.037(3) 0.055(2) 0.002(2) 0.0323(17) -0.001(2)
C34 0.0337(18) 0.030(2) 0.050(2) 0.0115(17) 0.0253(15) 0.0039(18)
C35 0.0329(18) 0.036(3) 0.0466(19) 0.0048(18) 0.0244(14) -0.0008(18)
C36 0.038(2) 0.050(3) 0.039(2) 0.003(2) 0.0172(16) 0.004(2)
C37 0.048(2) 0.067(4) 0.042(2) 0.013(2) 0.0197(19) 0.013(3)
C38 0.056(3) 0.039(3) 0.080(3) 0.014(2) 0.036(2) 0.015(2)
C39 0.050(2) 0.031(3) 0.059(3) -0.003(2) 0.0255(19) 0.001(2)
C40 0.0258(18) 0.035(3) 0.0403(19) -0.0041(18) 0.0143(14) -0.0052(18)
C41 0.095(4) 0.013(2) 0.056(3) -0.004(2) 0.017(3) -0.009(3)
C42 0.083(4) 0.029(3) 0.085(4) -0.004(3) 0.021(3) -0.009(3)
C43 0.106(4) 0.047(4) 0.088(4) -0.003(3) 0.048(3) -0.004(3)
C44 0.150(5) 0.047(4) 0.092(4) -0.012(3) 0.063(4) -0.004(4)
C45 0.142(5) 0.031(3) 0.071(3) -0.002(3) 0.050(3) 0.002(4)
C46 0.089(3) 0.031(3) 0.056(3) -0.007(2) 0.027(3) -0.004(3)
C47 0.096(4) 0.016(2) 0.049(3) 0.006(2) 0.010(3) 0.000(3)
C48 0.118(5) 0.019(3) 0.075(4) 0.008(3) -0.019(4) 0.008(3)
C49 0.143(5) 0.043(4) 0.172(6) 0.019(4) 0.096(5) 0.003(4)
C50 0.130(5) 0.034(3) 0.107(4) 0.015(3) 0.063(4) 0.015(3)
C51 0.144(5) 0.018(3) 0.111(5) 0.008(3) 0.066(4) 0.003(3)
C52 0.085(4) 0.015(2) 0.076(4) -0.003(2) 0.029(3) 0.000(3)
C53 0.102(4) 0.022(3) 0.049(3) 0.007(2) 0.018(3) 0.002(3)
C54 0.048(2) 0.021(2) 0.038(2) -0.0024(17) 0.0135(18) -0.0027(19)
C55 0.064(2) 0.030(3) 0.043(2) 0.0057(19) 0.0274(17) 0.012(2)
C56 0.048(2) 0.047(3) 0.056(3) 0.015(2) 0.022(2) 0.013(2)
C57 0.037(2) 0.087(4) 0.044(2) 0.013(2) 0.0216(17) 0.009(3)
C58 0.048(2) 0.052(3) 0.0320(19) -0.002(2) 0.0175(16) -0.009(2)
C59 0.062(3) 0.080(4) 0.032(2) -0.016(3) 0.016(2) -0.013(3)
C60 0.068(3) 0.061(4) 0.055(3) -0.031(2) 0.031(2) -0.022(3)
C61 0.049(2) 0.030(3) 0.054(2) -0.0126(19) 0.0295(17) -0.011(2)
C62 0.079(3) 0.026(3) 0.078(3) -0.014(2) 0.052(2) -0.008(2)
C63 0.064(2) 0.014(2) 0.080(3) 0.0035(19) 0.0473(19) 0.002(2)
C64 0.046(2) 0.022(2) 0.0467(19) 0.0051(17) 0.0278(15) 0.0055(18)
C65 0.0395(18) 0.022(2) 0.0434(18) -0.0040(16) 0.0257(14) -0.0038(17)
C66 0.0364(19) 0.027(2) 0.0402(18) -0.0048(16) 0.0226(14) 0.0008(18)
C67 0.096(3) 0.031(3) 0.111(3) -0.011(2) 0.077(2) 0.004(3)
C68 0.93(4) 0.115(13) 0.61(3) -0.135(17) 0.49(3) -0.15(2)
O11 0.561(19) 1.12(3) 0.188(9) -0.295(14) 0.000(12) 0.39(2)
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
Cu1 O5 1.942(3) . ?
Cu1 O2 1.972(2) . ?
Cu1 N7 1.981(3) . ?
Cu1 N6 1.987(3) . ?
Cu1 O3 2.290(4) . ?
Cu2 O4 1.952(3) . ?
Cu2 N3 1.983(4) . ?
Cu2 N2 1.999(3) . ?
Cu2 O3 2.029(2) . ?
Cu2 O2 2.345(4) . ?
Cl1 O10 1.386(8) . ?
Cl1 O8 1.415(8) . ?
Cl1 O9 1.487(8) . ?
Cl1 O7 1.565(9) . ?
O1 C14 1.230(5) . ?
O2 C14 1.281(6) . ?
O3 C27 1.257(6) . ?
O4 C54 1.248(5) . ?
O5 C54 1.255(5) . ?
O6 C27 1.260(6) . ?
O1W H1W1 0.8948 . ?
O1W H2W1 0.9041 . ?
N1 C1 1.399(7) . ?
N1 C12 1.405(5) . ?
N1 C13 1.455(6) . ?
N2 C15 1.327(6) . ?
N2 C26 1.358(6) . ?
N3 C24 1.338(6) . ?
N3 C25 1.366(5) . ?
N4 C29 1.367(6) . ?
N4 C40 1.415(5) . ?
N4 C28 1.471(6) . ?
N5 C52 1.405(8) . ?
N5 C53 1.438(6) . ?
N5 C41 1.446(10) . ?
N6 C55 1.334(6) . ?
N6 C66 1.360(5) . ?
N7 C64 1.328(5) . ?
N7 C65 1.342(4) . ?
C1 C2 1.389(6) . ?
C1 C6 1.406(6) . ?
C2 C3 1.363(8) . ?
C2 H2A 0.9599 . ?
C3 C4 1.403(7) . ?
C3 H3A 0.9601 . ?
C4 C5 1.376(6) . ?
C4 H4A 0.9601 . ?
C5 C6 1.366(6) . ?
C5 H5A 0.9601 . ?
C6 C7 1.448(6) . ?
C7 C12 1.387(6) . ?
C7 C8 1.404(5) . ?
C8 C9 1.383(7) . ?
C8 H8A 0.9600 . ?
C9 C10 1.382(8) . ?
C9 H9A 0.9601 . ?
C10 C11 1.404(6) . ?
C10 H10A 0.9601 . ?
C11 C12 1.389(7) . ?
C11 H11A 0.9602 . ?
C13 C14 1.509(8) . ?
C13 H13A 0.9598 . ?
C13 H13B 0.9601 . ?
C15 C16 1.396(6) . ?
C15 H15A 0.9600 . ?
C16 C17 1.342(9) . ?
C16 H16A 0.9601 . ?
C17 C18 1.378(9) . ?
C17 H17A 0.9601 . ?
C18 C26 1.409(5) . ?
C18 C19 1.460(9) . ?
C19 C20 1.276(9) . ?
C19 H19A 0.9601 . ?
C20 C21 1.433(6) . ?
C20 H20A 0.9602 . ?
C21 C22 1.368(8) . ?
C21 C25 1.401(7) . ?
C22 C23 1.377(7) . ?
C22 H22A 0.9601 . ?
C23 C24 1.374(7) . ?
C23 H23A 0.9599 . ?
C24 H24A 0.9600 . ?
C25 C26 1.416(7) . ?
C27 C28 1.487(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9597 . ?
C29 C34 1.394(5) . ?
C29 C30 1.395(6) . ?
C30 C31 1.366(7) . ?
C30 H30A 0.9599 . ?
C31 C32 1.370(7) . ?
C31 H31A 0.9598 . ?
C32 C33 1.379(6) . ?
C32 H32A 0.9595 . ?
C33 C34 1.409(6) . ?
C33 H33A 0.9597 . ?
C34 C35 1.443(6) . ?
C35 C40 1.388(6) . ?
C35 C36 1.413(5) . ?
C36 C37 1.375(7) . ?
C36 H36A 0.9599 . ?
C37 C38 1.397(7) . ?
C37 H37A 0.9597 . ?
C38 C39 1.367(6) . ?
C38 H38A 0.9600 . ?
C39 C40 1.386(6) . ?
C39 H39A 0.9600 . ?
C41 C42 1.388(10) . ?
C41 C46 1.411(7) . ?
C42 C43 1.352(11) . ?
C42 H42A 0.9600 . ?
C43 C44 1.348(8) . ?
C43 H43A 0.9599 . ?
C44 C45 1.404(11) . ?
C44 H44A 0.9600 . ?
C45 C46 1.374(11) . ?
C45 H45A 0.9600 . ?
C46 C47 1.418(10) . ?
C47 C52 1.444(10) . ?
C47 C48 1.551(9) . ?
C48 C49 1.412(14) . ?
C48 H48A 0.9599 . ?
C49 C50 1.387(11) . ?
C49 H49A 0.9598 . ?
C50 C51 1.378(9) . ?
C50 H50A 0.9598 . ?
C51 C52 1.422(11) . ?
C51 H51A 0.9600 . ?
C53 C54 1.543(7) . ?
C53 H53A 0.9597 . ?
C53 H53B 0.9600 . ?
C55 C56 1.369(6) . ?
C55 H55A 0.9601 . ?
C56 C57 1.354(8) . ?
C56 H56A 0.9599 . ?
C57 C58 1.410(7) . ?
C57 H57A 0.9600 . ?
C58 C66 1.403(5) . ?
C58 C59 1.417(8) . ?
C59 C60 1.336(8) . ?
C59 H59A 0.9600 . ?
C60 C61 1.468(6) . ?
C60 H60A 0.9599 . ?
C61 C62 1.393(6) . ?
C61 C65 1.404(6) . ?
C62 C63 1.348(6) . ?
C62 H62A 0.9600 . ?
C63 C64 1.395(6) . ?
C63 H63A 0.9602 . ?
C64 H64A 0.9599 . ?
C65 C66 1.422(6) . ?
C67 O11 1.4690(19) . ?
C67 C68 1.500(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O11 H11B 0.8200 . ?