#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101074.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_1101074
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quirós'
'Juan M. Salas'
'José A. Dobado'
'José Molina Molina'
'Manuel G. Basallote'
'M. Ángeles Máñez'
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              811
_journal_page_last               818
_journal_year                    2002
_chemical_formula_sum            'C34 H34 Cu2 N14 O14'
_chemical_formula_weight         989.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.132(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9565(15)
_cell_length_b                   14.422(3)
_cell_length_c                   23.888(4)
_cell_measurement_temperature    295(1)
_cell_volume                     3994.5(12)
_diffrn_ambient_temperature      295(1)
_exptl_crystal_density_diffrn    1.646
_refine_ls_R_factor_obs          0.0718
_refine_ls_wR_factor_obs         0.1386
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101074
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.34723(8) 0.40164(6) 0.11782(4) 0.0391(3) Uani 1 d . .
Cu2 Cu 0.33250(8) 0.08292(6) 0.10339(4) 0.0434(3) Uani 1 d . .
N1A N 0.4347(7) 0.3642(4) 0.2980(3) 0.058(2) Uani 1 d . .
C2A C 0.4065(7) 0.4119(6) 0.2501(3) 0.052(2) Uani 1 d . .
H2A H 0.4103(7) 0.4763(6) 0.2501(3) 0.063 Uiso 1 d R .
N3A N 0.3707(5) 0.3634(4) 0.2006(2) 0.040(2) Uani 1 d . .
C3AA C 0.3750(6) 0.2757(5) 0.2188(3) 0.038(2) Uani 1 d . .
N4A N 0.3508(5) 0.1992(4) 0.1871(2) 0.039(2) Uani 1 d . .
C5A C 0.3704(6) 0.1167(5) 0.2162(3) 0.039(2) Uani 1 d . .
O5A O 0.3563(4) 0.0431(3) 0.1859(2) 0.0454(14) Uani 1 d . .
C6A C 0.4088(7) 0.1145(6) 0.2778(3) 0.048(2) Uani 1 d . .
H6A H 0.4182(7) 0.0581(6) 0.2972(3) 0.057 Uiso 1 d R .
C7A C 0.4304(8) 0.1948(6) 0.3073(3) 0.058(2) Uani 1 d . .
H7A H 0.4559(8) 0.1951(6) 0.3474(3) 0.070 Uiso 1 d R .
N8A N 0.4140(6) 0.2753(4) 0.2766(3) 0.045(2) Uani 1 d . .
N1B N 0.6939(6) 0.0861(5) 0.1419(3) 0.062(2) Uani 1 d . .
C2B C 0.5933(8) 0.0493(6) 0.1259(4) 0.056(2) Uani 1 d . .
H2B H 0.5845(8) -0.0148(6) 0.1240(4) 0.067 Uiso 1 d R .
N3B N 0.5006(5) 0.1061(4) 0.1124(3) 0.041(2) Uani 1 d . .
C3AB C 0.5493(6) 0.1905(5) 0.1216(3) 0.037(2) Uani 1 d . .
N4B N 0.4976(5) 0.2734(4) 0.1147(3) 0.041(2) Uani 1 d . .
C5B C 0.5657(6) 0.3480(5) 0.1307(3) 0.037(2) Uani 1 d . .
O5B O 0.5153(4) 0.4265(3) 0.1294(2) 0.0443(13) Uani 1 d . .
C6B C 0.6883(7) 0.3377(6) 0.1505(3) 0.051(2) Uani 1 d . .
H6B H 0.7348(7) 0.3898(6) 0.1603(3) 0.062 Uiso 1 d R .
C7B C 0.7357(7) 0.2535(6) 0.1547(4) 0.057(2) Uani 1 d . .
H7B H 0.8150(7) 0.2458(6) 0.1679(4) 0.068 Uiso 1 d R .
N8B N 0.6649(6) 0.1786(4) 0.1395(3) 0.046(2) Uani 1 d . .
N1F N 0.3156(6) 0.4074(4) 0.0314(3) 0.042(2) Uani 1 d . .
C1AF C 0.2012(7) 0.4001(5) 0.0052(3) 0.042(2) Uani 1 d . .
N2F N 0.1763(5) 0.3781(4) 0.0986(3) 0.046(2) Uani 1 d . .
C2AF C 0.1265(7) 0.3840(5) 0.0413(3) 0.044(2) Uani 1 d . .
C3F C 0.1086(8) 0.3629(6) 0.1338(4) 0.062(3) Uani 1 d . .
H3F H 0.1418(8) 0.3573(6) 0.1732(4) 0.075 Uiso 1 d R .
C4F C -0.0098(9) 0.3548(7) 0.1147(5) 0.081(3) Uani 1 d . .
H4F H -0.0545(9) 0.3466(7) 0.1412(5) 0.097 Uiso 1 d R .
C5F C -0.0616(8) 0.3592(7) 0.0573(6) 0.077(3) Uani 1 d . .
H5F H -0.1407(8) 0.3513(7) 0.0437(6) 0.092 Uiso 1 d R .
C5AF C 0.0077(8) 0.3754(6) 0.0204(4) 0.061(3) Uani 1 d . .
C6F C -0.0358(9) 0.3845(7) -0.0413(5) 0.082(4) Uani 1 d . .
H6F H -0.1150(9) 0.3811(7) -0.0568(5) 0.098 Uiso 1 d R .
C7F C 0.0352(10) 0.3987(7) -0.0777(5) 0.084(4) Uani 1 d . .
H7F H 0.0041(10) 0.4030(7) -0.1173(5) 0.100 Uiso 1 d R .
C7AF C 0.1568(8) 0.4068(6) -0.0548(4) 0.057(2) Uani 1 d . .
C8F C 0.2368(10) 0.4218(6) -0.0879(4) 0.068(3) Uani 1 d . .
H8F H 0.2111(10) 0.4286(6) -0.1277(4) 0.081 Uiso 1 d R .
C9F C 0.3525(9) 0.4274(6) -0.0626(4) 0.064(3) Uani 1 d . .
H9F H 0.4059(9) 0.4360(6) -0.0846(4) 0.077 Uiso 1 d R .
C10F C 0.3882(8) 0.4199(5) -0.0021(3) 0.049(2) Uani 1 d . .
H10F H 0.4666(8) 0.4236(5) 0.0154(3) 0.059 Uiso 1 d R .
N1G N 0.1605(5) 0.0863(4) 0.0925(3) 0.042(2) Uani 1 d . .
C1AG C 0.1043(7) 0.1095(5) 0.0380(4) 0.050(2) Uani 1 d . .
N2G N 0.2883(7) 0.1231(4) 0.0195(3) 0.051(2) Uani 1 d . .
C2AG C 0.1733(8) 0.1285(5) -0.0016(4) 0.049(2) Uani 1 d . .
C3G C 0.3564(9) 0.1428(6) -0.0146(4) 0.061(3) Uani 1 d . .
H3G H 0.4359(9) 0.1413(6) 0.0004(4) 0.074 Uiso 1 d R .
C4G C 0.3128(11) 0.1669(6) -0.0729(4) 0.078(3) Uani 1 d . .
H4G H 0.3629(11) 0.1789(6) -0.0964(4) 0.093 Uiso 1 d R .
C5G C 0.1954(12) 0.1714(7) -0.0950(4) 0.082(4) Uani 1 d . .
H5G H 0.1655(12) 0.1872(7) -0.1335(4) 0.099 Uiso 1 d R .
C5AG C 0.1219(10) 0.1521(6) -0.0591(4) 0.064(3) Uani 1 d . .
C6G C -0.0016(11) 0.1568(7) -0.0769(5) 0.089(4) Uani 1 d . .
H6G H -0.0372(11) 0.1717(7) -0.1149(5) 0.107 Uiso 1 d R .
C7G C -0.0661(10) 0.1388(7) -0.0399(6) 0.087(4) Uani 1 d . .
H7G H -0.1460(10) 0.1420(7) -0.0528(6) 0.104 Uiso 1 d R .
C7AG C -0.0160(9) 0.1164(6) 0.0196(5) 0.063(3) Uani 1 d . .
C8G C -0.0777(8) 0.0988(6) 0.0607(5) 0.073(3) Uani 1 d . .
H8G H -0.1578(8) 0.1027(6) 0.0502(5) 0.087 Uiso 1 d R .
C9G C -0.0232(8) 0.0765(6) 0.1157(5) 0.070(3) Uani 1 d . .
H9G H -0.0651(8) 0.0655(6) 0.1431(5) 0.085 Uiso 1 d R .
C10G C 0.0976(8) 0.0704(6) 0.1305(4) 0.058(2) Uani 1 d . .
H10G H 0.1352(8) 0.0546(6) 0.1681(4) 0.070 Uiso 1 d R .
N1N N 0.3658(7) -0.2772(6) 0.0216(4) 0.061(2) Uani 1 d . .
O1N O 0.3469(7) -0.2069(6) -0.0066(3) 0.102(3) Uani 1 d . .
O2N O 0.3441(7) -0.3549(5) 0.0014(4) 0.116(3) Uani 1 d . .
O3N O 0.4071(11) -0.2702(7) 0.0703(4) 0.193(6) Uani 1 d . .
N2N N 0.0667(10) 0.3067(7) -0.2374(7) 0.233(10) Uani 1 d D .
O4N O 0.1424(14) 0.2506(12) -0.2349(11) 0.207(5) Uiso 0.67 d PD .
O5N O 0.0911(18) 0.3867(8) -0.2298(10) 0.207(5) Uiso 0.67 d PD .
O6N O -0.0255(11) 0.2781(14) -0.2357(10) 0.207(5) Uiso 0.67 d PD .
O4N' O 0.1502(22) 0.3523(24) -0.2329(21) 0.207(5) Uiso 0.33 d PD .
O5N' O -0.0215(21) 0.3442(25) -0.2340(23) 0.207(5) Uiso 0.33 d PD .
O6N' O 0.0700(36) 0.2242(9) -0.2384(19) 0.207(5) Uiso 0.33 d PD .
O1W O 0.3199(5) 0.5577(4) 0.1250(2) 0.063(2) Uani 1 d . .
O2W O 0.3609(6) -0.0748(4) 0.0875(3) 0.080(2) Uani 1 d . .
O3W O 0.2650(8) -0.1387(5) 0.2025(4) 0.127(3) Uani 1 d . .
O4W O 0.2665(10) 0.6653(6) 0.2089(4) 0.167(4) Uani 1 d . .
O5W O 0.0672(14) -0.1060(12) 0.2398(7) 0.153(6) Uiso 0.67 d P .
O5W' O 0.0987(21) -0.0445(18) 0.2613(10) 0.104(8) Uiso 0.33 d P .
O6W O 0.1136(26) 0.5455(22) 0.2433(13) 0.325(15) Uiso 0.67 d P .
O6W' O 0.1312(29) 0.4707(25) 0.2673(14) 0.163(12) Uiso 0.33 d P .
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 O5B 1.993(5) . ?
Cu1 N3A 2.004(6) . ?
Cu1 N1F 2.009(6) . ?
Cu1 N2F 2.012(6) . ?
Cu1 O1W 2.287(5) . ?
Cu2 N3B 1.997(6) . ?
Cu2 O5A 2.005(5) . ?
Cu2 N1G 2.010(6) . ?
Cu2 N2G 2.028(7) . ?
Cu2 O2W 2.345(6) . ?
N1A C2A 1.308(9) . ?
N1A N8A 1.380(8) . ?
C2A N3A 1.350(9) . ?
N3A C3AA 1.335(9) . ?
C3AA N4A 1.331(9) . ?
C3AA N8A 1.345(8) . ?
N4A C5A 1.369(9) . ?
C5A O5A 1.273(8) . ?
C5A C6A 1.430(10) . ?
C6A C7A 1.347(10) . ?
C7A N8A 1.362(9) . ?
N1B C2B 1.286(10) . ?
N1B N8B 1.375(9) . ?
C2B N3B 1.352(9) . ?
N3B C3AB 1.344(9) . ?
C3AB N4B 1.337(9) . ?
C3AB N8B 1.354(9) . ?
N4B C5B 1.347(9) . ?
C5B O5B 1.280(8) . ?
C5B C6B 1.434(10) . ?
C6B C7B 1.334(11) . ?
C7B N8B 1.366(10) . ?
N1F C10F 1.328(9) . ?
N1F C1AF 1.363(9) . ?
C1AF C7AF 1.404(10) . ?
C1AF C2AF 1.404(11) . ?
N2F C3F 1.320(10) . ?
N2F C2AF 1.355(9) . ?
C2AF C5AF 1.392(11) . ?
C3F C4F 1.382(12) . ?
C4F C5F 1.362(13) . ?
C5F C5AF 1.370(13) . ?
C5AF C6F 1.444(13) . ?
C6F C7F 1.371(14) . ?
C7F C7AF 1.428(13) . ?
C7AF C8F 1.399(12) . ?
C8F C9F 1.371(12) . ?
C9F C10F 1.406(11) . ?
N1G C10G 1.332(10) . ?
N1G C1AG 1.351(9) . ?
C1AG C7AG 1.402(12) . ?
C1AG C2AG 1.426(12) . ?
N2G C3G 1.316(10) . ?
N2G C2AG 1.346(10) . ?
C2AG C5AG 1.403(11) . ?
C3G C4G 1.407(12) . ?
C4G C5G 1.375(14) . ?
C5G C5AG 1.397(14) . ?
C5AG C6G 1.435(14) . ?
C6G C7G 1.333(15) . ?
C7G C7AG 1.439(14) . ?
C7AG C8G 1.387(13) . ?
C8G C9G 1.356(12) . ?
C9G C10G 1.404(12) . ?
N1N O3N 1.151(9) . ?
N1N O1N 1.207(9) . ?
N1N O2N 1.223(9) . ?
N2N O4N' 1.178(9) . ?
N2N O6N 1.187(8) . ?
N2N O6N' 1.190(9) . ?
N2N O5N 1.194(8) . ?
N2N O4N 1.203(9) . ?
N2N O5N' 1.207(9) . ?
O4N O6N' 0.93(3) . ?
O4N O4N' 1.47(3) . ?
O5N O4N' 0.88(3) . ?
O5N O5N' 1.46(3) . ?
O6N O5N' 0.96(3) . ?
O6N O6N' 1.40(3) . ?
O5W O5W' 1.05(2) . ?
O6W O6W' 1.22(4) . ?
