#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/00/8000069.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_8000069
loop_
_publ_author_name
'Takuya Shiga'
'Kazuya Maruyama'
'Lingqin Han'
'Hiroki Oshio'
_publ_section_title
;
 Structure and Magnetic Property of an Octadecanuclear Cu(II) Complex
;
_journal_issue                   12
_journal_name_full               'Chemistry Letters'
_journal_page_first              1648
_journal_paper_doi               10.1246/cl.2005.1648
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C84 H124 Cu18 N12 O76 P8'
_chemical_formula_weight         3909.43
_chemical_name_systematic        Cu18
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.958(5)
_cell_length_b                   30.017(5)
_cell_length_c                   17.204(3)
_cell_measurement_temperature    273(2)
_cell_volume                     14954(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71297
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.682
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             7848
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         11037
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          3.685
_refine_ls_shift/su_mean         0.096
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1005P)²+63.9594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                7753
_reflns_number_total             11037
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               8000069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.07204(5) 0.19100(4) -0.06712(7) 0.0514(3) Uani 1 1 d .
Cu2 Cu 0.02656(4) 0.14556(4) 0.06903(7) 0.0480(3) Uani 1 1 d .
Cu3 Cu -0.06907(4) 0.19020(4) 0.40152(7) 0.0448(3) Uani 1 1 d .
Cu4 Cu 0.02400(4) 0.14472(4) 0.40118(7) 0.0440(3) Uani 1 1 d .
Cu5 Cu 0.24494(4) 0.19045(4) 0.37182(6) 0.0474(3) Uani 1 1 d .
Cu6 Cu 0.19589(4) 0.14480(3) 0.23912(6) 0.0433(3) Uani 1 1 d .
Cu7 Cu -0.00688(4) 0.19923(3) 0.22412(6) 0.0397(3) Uani 1 1 d .
Cu8 Cu 0.12091(4) 0.19935(3) 0.37247(6) 0.0410(3) Uani 1 1 d .
Cu9 Cu 0.13369(4) 0.19928(3) 0.11351(6) 0.0400(3) Uani 1 1 d .
P1 P 0.08267(8) 0.14203(7) 0.23682(14) 0.0392(6) Uani 1 1 d .
P2 P 0.15022(13) 0.2500 -0.04541(19) 0.0450(8) Uani 1 2 d S
P3 P 0.04034(12) 0.2500 0.07417(18) 0.0365(7) Uani 1 2 d S
P4 P -0.09668(11) 0.2500 0.2799(2) 0.0443(8) Uani 1 2 d S
P5 P 0.01964(11) 0.2500 0.37952(18) 0.0355(7) Uani 1 2 d S
P6 P 0.19374(12) 0.2500 0.4752(2) 0.0538(10) Uani 1 2 d S
P7 P 0.18784(11) 0.2500 0.25543(18) 0.0354(7) Uani 1 2 d S
O1 O 0.0589(3) 0.1318(2) -0.0274(4) 0.0603(19) Uani 1 1 d .
O2 O 0.0129(4) 0.1980(4) -0.1590(5) 0.110(3) Uani 1 1 d .
H2AL H -0.0170 0.2084 -0.1511 0.132 Uiso 1 1 calc R
O3 O -0.0220(2) 0.15799(18) 0.1434(4) 0.0457(15) Uani 1 1 d .
O4 O -0.0418(2) 0.1309(2) 0.3977(4) 0.0500(16) Uani 1 1 d .
O5 O -0.0855(3) 0.1930(3) 0.5337(5) 0.105(4) Uani 1 1 d .
H5AL H -0.0656 0.2008 0.5740 0.125 Uiso 1 1 calc R
O6 O 0.0866(2) 0.1578(2) 0.4344(3) 0.0483(16) Uani 1 1 d .
O7 O 0.2288(2) 0.1310(2) 0.3338(4) 0.0531(17) Uani 1 1 d .
O8 O 0.3175(2) 0.1889(2) 0.3308(4) 0.0585(18) Uani 1 1 d .
H8AL H 0.3278 0.1925 0.2799 0.070 Uiso 1 1 calc R
O9 O 0.1830(2) 0.15780(19) 0.1313(3) 0.0472(15) Uani 1 1 d .
O10 O 0.0834(3) 0.0915(2) 0.2381(4) 0.065(2) Uani 1 1 d .
O11 O 0.0840(2) 0.15948(19) 0.1529(3) 0.0427(14) Uani 1 1 d .
O12 O 0.0389(2) 0.15962(19) 0.2763(3) 0.0406(14) Uani 1 1 d .
O13 O 0.1252(2) 0.16033(19) 0.2807(3) 0.0441(15) Uani 1 1 d .
O14 O 0.1834(3) 0.2500 -0.1137(5) 0.055(2) Uani 1 2 d S
O15 O 0.0994(3) 0.2500 -0.0804(5) 0.045(2) Uani 1 2 d S
O16 O 0.1548(2) 0.2074(2) 0.0017(3) 0.0469(15) Uani 1 1 d .
O17 O 0.0341(2) 0.20774(19) 0.0238(3) 0.0425(14) Uani 1 1 d .
O18 O 0.0906(3) 0.2500 0.1034(5) 0.041(2) Uani 1 2 d S
O19 O 0.0051(3) 0.2500 0.1382(5) 0.044(2) Uani 1 2 d S
O20 O -0.0742(2) 0.2075(2) 0.2511(4) 0.0476(15) Uani 1 1 d .
O21 O -0.1485(3) 0.2500 0.2624(5) 0.051(2) Uani 1 2 d S
O22 O -0.0907(3) 0.2500 0.3723(5) 0.044(2) Uani 1 2 d S
O23 O 0.0102(3) 0.2500 0.2912(4) 0.0353(18) Uani 1 2 d S
O24 O -0.00301(19) 0.20745(18) 0.4137(3) 0.0404(14) Uani 1 1 d .
O25 O 0.0703(3) 0.2500 0.3991(4) 0.0388(19) Uani 1 2 d S
O26 O 0.1670(2) 0.2074(2) 0.4592(4) 0.0555(17) Uani 1 1 d .
O27 O 0.2121(3) 0.2500 0.5590(6) 0.072(3) Uani 1 2 d S
O28 O 0.2370(3) 0.2500 0.4188(5) 0.048(2) Uani 1 2 d S
O29 O 0.1476(3) 0.2500 0.3139(5) 0.040(2) Uani 1 2 d S
O30 O 0.1722(3) 0.2500 0.1725(4) 0.0365(19) Uani 1 2 d S
O31 O 0.21690(19) 0.20774(18) 0.2708(3) 0.0381(14) Uani 1 1 d .
N1 N 0.1028(4) 0.1664(3) -0.1598(5) 0.076(3) Uani 1 1 d .
H1 H 0.118(4) 0.189(4) -0.184(7) 0.091 Uiso 1 1 calc .
N2 N 0.0146(4) 0.0826(3) 0.0931(6) 0.070(3) Uani 1 1 d .
H2 H 0.035(4) 0.075(4) 0.131(7) 0.084 Uiso 1 1 calc .
N3 N -0.1319(3) 0.1629(3) 0.4019(5) 0.055(2) Uani 1 1 d .
H3 H -0.153(4) 0.185(3) 0.392(6) 0.066 Uiso 1 1 calc .
N4 N 0.0422(3) 0.0813(3) 0.4100(6) 0.064(2) Uani 1 1 d .
H4 H 0.050(4) 0.072(4) 0.362(6) 0.077 Uiso 1 1 calc .
N5 N 0.2736(3) 0.1643(3) 0.4658(5) 0.063(2) Uani 1 1 d .
H5 H 0.278(4) 0.187(4) 0.500(7) 0.076 Uiso 1 1 calc .
N6 N 0.1902(3) 0.0814(3) 0.2092(5) 0.058(2) Uani 1 1 d .
H6 H 0.161(4) 0.072(4) 0.221(6) 0.070 Uiso 1 1 calc .
C1 C 0.0821(4) 0.0935(3) -0.0447(6) 0.054(3) Uani 1 1 d .
C2 C 0.1194(4) 0.0934(4) -0.0957(6) 0.065(3) Uani 1 1 d .
C3 C 0.1423(4) 0.0525(4) -0.1078(7) 0.069(3) Uani 1 1 d .
H3 H 0.1677 0.0521 -0.1408 0.083 Uiso 1 1 calc R
C4 C 0.1291(4) 0.0135(4) -0.0739(8) 0.073(3) Uani 1 1 d .
C5 C 0.0915(4) 0.0149(4) -0.0258(7) 0.073(3) Uani 1 1 d .
H5 H 0.0818 -0.0112 -0.0019 0.088 Uiso 1 1 calc R
C6 C 0.0670(4) 0.0543(3) -0.0116(6) 0.063(3) Uani 1 1 d .
C7 C 0.1537(4) -0.0303(4) -0.0886(9) 0.102(5) Uani 1 1 d .
H7A H 0.1485 -0.0394 -0.1414 0.153 Uiso 1 1 calc R
H7B H 0.1419 -0.0526 -0.0539 0.153 Uiso 1 1 calc R
H7C H 0.1862 -0.0266 -0.0800 0.153 Uiso 1 1 calc R
C8 C 0.1387(4) 0.1337(4) -0.1355(7) 0.075(4) Uani 1 1 d .
H8A H 0.1603 0.1483 -0.1008 0.090 Uiso 1 1 calc R
H8B H 0.1558 0.1241 -0.1811 0.090 Uiso 1 1 calc R
C9 C 0.0692(6) 0.1492(5) -0.2146(7) 0.097(5) Uani 1 1 d .
H9A H 0.0551 0.1225 -0.1933 0.116 Uiso 1 1 calc R
H9B H 0.0847 0.1411 -0.2625 0.116 Uiso 1 1 calc R
C10 C 0.0332(7) 0.1825(6) -0.2311(8) 0.120(6) Uani 1 1 d .
H10A H 0.0466 0.2074 -0.2589 0.144 Uiso 1 1 calc R
H10B H 0.0094 0.1693 -0.2636 0.144 Uiso 1 1 calc R
C11 C 0.0209(4) 0.0516(4) 0.0316(8) 0.082(4) Uani 1 1 d .
H11A H -0.0038 0.0559 -0.0058 0.098 Uiso 1 1 calc R
H11B H 0.0176 0.0218 0.0527 0.098 Uiso 1 1 calc R
C12 C -0.0310(6) 0.0809(4) 0.1300(11) 0.138(8) Uani 1 1 d .
H12 H -0.0506 0.0565 0.1257 0.166 Uiso 1 1 calc R
C13 C -0.0423(4) 0.1183(3) 0.1710(8) 0.073(3) Uani 1 1 d .
H13 H -0.0619 0.1177 0.2139 0.087 Uiso 1 1 calc R
C14 C -0.0622(3) 0.0920(3) 0.3807(5) 0.048(2) Uani 1 1 d .
C15 C -0.1069(4) 0.0897(3) 0.3508(6) 0.054(3) Uani 1 1 d .
C16 C -0.1251(4) 0.0479(4) 0.3313(6) 0.069(3) Uani 1 1 d .
H16 H -0.1547 0.0466 0.3107 0.083 Uiso 1 1 calc R
C17 C -0.1012(5) 0.0089(4) 0.3413(7) 0.074(3) Uani 1 1 d .
C18 C -0.0577(4) 0.0117(4) 0.3728(7) 0.071(3) Uani 1 1 d .
H18 H -0.0410 -0.0144 0.3801 0.085 Uiso 1 1 calc R
C19 C -0.0378(3) 0.0519(3) 0.3943(6) 0.056(3) Uani 1 1 d .
C20 C -0.1232(6) -0.0350(4) 0.3209(10) 0.119(6) Uani 1 1 d .
H20A H -0.1427 -0.0313 0.2762 0.178 Uiso 1 1 calc R
H20B H -0.1414 -0.0453 0.3639 0.178 Uiso 1 1 calc R
H20C H -0.0995 -0.0565 0.3095 0.178 Uiso 1 1 calc R
C21 C -0.1358(3) 0.1297(3) 0.3384(6) 0.060(3) Uani 1 1 d .
H21A H -0.1268 0.1437 0.2899 0.072 Uiso 1 1 calc R
H21B H -0.1678 0.1207 0.3336 0.072 Uiso 1 1 calc R
C22 C -0.1427(4) 0.1452(4) 0.4786(6) 0.062(3) Uani 1 1 d .
H22A H -0.1242 0.1189 0.4886 0.074 Uiso 1 1 calc R
H22B H -0.1750 0.1368 0.4809 0.074 Uiso 1 1 calc R
C23 C -0.1326(4) 0.1803(4) 0.5390(8) 0.084(4) Uani 1 1 d .
H23A H -0.1523 0.2060 0.5305 0.100 Uiso 1 1 calc R
H23B H -0.1390 0.1685 0.5904 0.100 Uiso 1 1 calc R
C24 C 0.0071(4) 0.0521(4) 0.4388(7) 0.070(3) Uani 1 1 d .
H24A H 0.0006 0.0603 0.4922 0.084 Uiso 1 1 calc R
H24B H 0.0193 0.0220 0.4392 0.084 Uiso 1 1 calc R
C25 C 0.0842(4) 0.0799(4) 0.4603(10) 0.105(5) Uani 1 1 d .
H25 H 0.0911 0.0570 0.4948 0.125 Uiso 1 1 calc R
C26 C 0.1119(4) 0.1176(4) 0.4488(8) 0.091(4) Uani 1 1 d .
H26 H 0.1440 0.1166 0.4504 0.109 Uiso 1 1 calc R
C27 C 0.2270(3) 0.0926(3) 0.3744(6) 0.058(3) Uani 1 1 d .
C28 C 0.2327(4) 0.0920(4) 0.4558(7) 0.073(4) Uani 1 1 d .
C29 C 0.2272(4) 0.0507(5) 0.4937(9) 0.098(5) Uani 1 1 d .
H29 H 0.2308 0.0498 0.5474 0.117 Uiso 1 1 calc R
C30 C 0.2172(5) 0.0125(5) 0.4558(11) 0.111(6) Uani 1 1 d .
C31 C 0.2133(4) 0.0136(4) 0.3770(10) 0.099(5) Uani 1 1 d .
H31 H 0.2061 -0.0125 0.3505 0.118 Uiso 1 1 calc R
C32 C 0.2201(4) 0.0532(4) 0.3342(8) 0.070(3) Uani 1 1 d .
C33 C 0.2082(7) -0.0309(6) 0.5019(12) 0.192(12) Uani 1 1 d .
H33A H 0.2191 -0.0273 0.5543 0.289 Uiso 1 1 calc R
H33B H 0.2244 -0.0551 0.4777 0.289 Uiso 1 1 calc R
H33C H 0.1757 -0.0371 0.5024 0.289 Uiso 1 1 calc R
C34 C 0.2431(4) 0.1313(5) 0.5048(7) 0.076(4) Uani 1 1 d .
H34A H 0.2578 0.1214 0.5524 0.091 Uiso 1 1 calc R
H34B H 0.2143 0.1458 0.5189 0.091 Uiso 1 1 calc R
C35 C 0.3193(4) 0.1470(4) 0.4459(7) 0.068(3) Uani 1 1 d .
H35A H 0.3161 0.1195 0.4168 0.081 Uiso 1 1 calc R
H35B H 0.3364 0.1407 0.4931 0.081 Uiso 1 1 calc R
C36 C 0.3452(4) 0.1813(4) 0.3974(7) 0.070(3) Uani 1 1 d .
H36A H 0.3493 0.2087 0.4265 0.084 Uiso 1 1 calc R
H36B H 0.3753 0.1700 0.3826 0.084 Uiso 1 1 calc R
C37 C 0.2238(4) 0.0518(3) 0.2476(8) 0.076(4) Uani 1 1 d .
H37A H 0.2548 0.0605 0.2324 0.091 Uiso 1 1 calc R
H37B H 0.2188 0.0215 0.2300 0.091 Uiso 1 1 calc R
C38 C 0.1960(6) 0.0805(4) 0.1254(7) 0.111(6) Uani 1 1 d .
H38 H 0.2107 0.0572 0.0994 0.133 Uiso 1 1 calc R
C39 C 0.1776(5) 0.1179(3) 0.0870(6) 0.085(4) Uani 1 1 d .
H39 H 0.1635 0.1168 0.0384 0.102 Uiso 1 1 calc R
O1S O 0.4791(13) 0.0478(8) 0.707(2) 0.37(2) Uani 1 1 d D
H1S H 0.4974 0.0624 0.7328 0.562 Uiso 1 1 calc R
O2S O 0.0712(5) 0.1978(6) 0.5777(6) 0.213(9) Uani 1 1 d .
O3S O 0.1606(6) 0.1864(5) 0.6427(7) 0.187(7) Uani 1 1 d .
O4S O 0.1447(5) 0.2500 0.7481(7) 0.116(5) Uani 1 2 d S
O5S O 0.2293(9) 0.1331(11) 0.7199(13) 0.355(16) Uani 1 1 d .
O6S O 0.2533(5) 0.1908(5) 0.8863(19) 0.287(15) Uani 1 1 d .
O7S O 0.3061(8) 0.2500 0.8046(16) 0.223(11) Uani 1 2 d S
O8S O 0.2966(8) 0.2500 0.6063(15) 0.47(4) Uani 1 2 d S
O9S O 0.3362(16) 0.0521(14) 0.647(2) 0.57(3) Uani 1 1 d .
O10S O 0.414(2) 0.2500 0.739(3) 0.53(4) Uani 1 2 d S
O11S O 0.4530(14) 0.2500 0.8661(18) 0.31(2) Uani 1 2 d S
O12S O 0.4949(6) 0.1379(8) 0.9161(9) 0.249(10) Uani 1 1 d .
O13S O 0.4414(8) 0.1525(16) 0.559(2) 0.49(3) Uani 1 1 d .
O14S O 0.4275(7) 0.2500 0.4796(15) 0.71(7) Uani 1 2 d S
O15S O 0.2799(7) 0.2126(7) 0.1215(17) 0.301(16) Uani 1 1 d .
O16S O 0.2519(8) 0.1842(9) 0.021(4) 0.61(5) Uani 1 1 d .
C1S C 0.4423(12) 0.0192(12) 0.7682(18) 0.48(5) Uani 1 1 d D
H1S1 H 0.4623 -0.0040 0.7901 0.576 Uiso 1 1 calc R
C2S C 0.4140(12) -0.0054(6) 0.7124(17) 0.26(2) Uani 1 1 d D
H2S1 H 0.3883 -0.0187 0.7389 0.396 Uiso 1 1 calc R
H2S2 H 0.4323 -0.0283 0.6885 0.396 Uiso 1 1 calc R
H2S3 H 0.4029 0.0146 0.6732 0.396 Uiso 1 1 calc R
C3S C 0.4083(14) 0.0266(15) 0.830(3) 0.61(7) Uani 1 1 d D
H3S1 H 0.3904 0.0000 0.8374 0.918 Uiso 1 1 calc R
H3S2 H 0.3882 0.0506 0.8155 0.918 Uiso 1 1 calc R
H3S3 H 0.4239 0.0339 0.8774 0.918 Uiso 1 1 calc R
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O15 161.9(3) . .
O1 Cu1 N1 91.8(4) . .
O15 Cu1 N1 93.5(4) . .
O1 Cu1 O17 81.1(2) . .
O15 Cu1 O17 95.0(3) . .
N1 Cu1 O17 170.8(3) . .
O1 Cu1 O2 100.2(3) . .
O15 Cu1 O2 97.8(4) . .
N1 Cu1 O2 79.5(4) . .
O17 Cu1 O2 96.0(3) . .
O1 Cu1 Cu2 39.33(18) . .
O15 Cu1 Cu2 132.7(2) . .
N1 Cu1 Cu2 131.1(3) . .
O17 Cu1 Cu2 42.01(17) . .
O2 Cu1 Cu2 104.2(3) . .
O3 Cu2 O1 162.1(3) . .
O3 Cu2 N2 85.3(3) . .
O1 Cu2 N2 93.4(3) . .
O3 Cu2 O17 98.8(2) . .
O1 Cu2 O17 79.5(3) . .
N2 Cu2 O17 169.1(4) . .
O3 Cu2 Cu1 138.01(18) . .
O1 Cu2 Cu1 39.19(19) . .
N2 Cu2 Cu1 132.5(3) . .
O17 Cu2 Cu1 40.58(16) . .
O4 Cu3 O22 162.6(3) . .
O4 Cu3 O24 81.5(2) . .
O22 Cu3 O24 95.5(3) . .
O4 Cu3 N3 89.7(3) . .
O22 Cu3 N3 94.9(3) . .
O24 Cu3 N3 169.0(3) . .
O4 Cu3 O5 98.6(3) . .
O22 Cu3 O5 98.7(4) . .
O24 Cu3 O5 94.8(3) . .
N3 Cu3 O5 79.9(3) . .
O4 Cu3 P4 131.3(2) . .
O22 Cu3 P4 32.2(2) . .
O24 Cu3 P4 100.45(18) . .
N3 Cu3 P4 90.3(3) . .
O5 Cu3 P4 129.3(3) . .
O4 Cu3 Cu4 39.23(17) . .
O22 Cu3 Cu4 134.1(2) . .
O24 Cu3 Cu4 42.37(16) . .
N3 Cu3 Cu4 128.8(3) . .
O5 Cu3 Cu4 101.6(3) . .
P4 Cu3 Cu4 121.98(8) . .
O6 Cu4 O4 164.6(3) . .
O6 Cu4 N4 85.7(3) . .
O4 Cu4 N4 93.3(3) . .
O6 Cu4 O24 98.0(2) . .
O4 Cu4 O24 80.0(2) . .
N4 Cu4 O24 167.4(3) . .
O6 Cu4 O12 93.6(2) . .
O4 Cu4 O12 101.6(2) . .
N4 Cu4 O12 102.4(3) . .
O24 Cu4 O12 89.5(2) . .
O6 Cu4 Cu3 137.83(19) . .
O4 Cu4 Cu3 39.19(18) . .
N4 Cu4 Cu3 132.1(3) . .
O24 Cu4 Cu3 40.93(16) . .
O12 Cu4 Cu3 94.79(15) . .
O7 Cu5 O28 159.1(3) . .
O7 Cu5 N5 90.7(3) . .
O28 Cu5 N5 94.2(4) . .
O7 Cu5 O31 81.3(2) . .
O28 Cu5 O31 94.3(3) . .
N5 Cu5 O31 171.5(3) . .
O7 Cu5 O8 95.8(3) . .
O28 Cu5 O8 105.0(3) . .
N5 Cu5 O8 81.6(3) . .
O31 Cu5 O8 96.6(2) . .
O7 Cu5 Cu6 38.81(17) . .
O28 Cu5 Cu6 131.8(2) . .
N5 Cu5 Cu6 129.4(3) . .
O31 Cu5 Cu6 42.66(16) . .
O8 Cu5 Cu6 101.28(19) . .
O7 Cu6 O9 161.5(3) . .
O7 Cu6 N6 93.1(3) . .
O9 Cu6 N6 85.9(3) . .
O7 Cu6 O31 80.0(2) . .
O9 Cu6 O31 97.3(2) . .
N6 Cu6 O31 167.5(3) . .
O7 Cu6 O13 103.2(2) . .
O9 Cu6 O13 95.1(2) . .
N6 Cu6 O13 102.1(3) . .
O31 Cu6 O13 89.7(2) . .
O7 Cu6 Cu5 39.39(19) . .
O9 Cu6 Cu5 136.53(19) . .
N6 Cu6 Cu5 132.3(3) . .
O31 Cu6 Cu5 40.86(15) . .
O13 Cu6 Cu5 95.45(16) . .
O3 Cu7 O23 169.1(3) . .
O3 Cu7 O12 95.4(2) . .
O23 Cu7 O12 91.7(2) . .
O3 Cu7 O20 91.4(3) . .
O23 Cu7 O20 90.7(3) . .
O12 Cu7 O20 127.7(2) . .
O3 Cu7 O19 89.8(3) . .
O23 Cu7 O19 79.3(2) . .
O12 Cu7 O19 128.7(3) . .
O20 Cu7 O19 103.1(3) . .
O3 Cu7 Cu7 130.36(18) . 7_565
O23 Cu7 Cu7 39.47(18) . 7_565
O12 Cu7 Cu7 126.59(17) . 7_565
O20 Cu7 Cu7 82.92(17) . 7_565
O19 Cu7 Cu7 44.90(16) . 7_565
O6 Cu8 O13 95.2(3) . .
O6 Cu8 O29 169.7(3) . .
O13 Cu8 O29 91.4(3) . .
O6 Cu8 O26 90.6(3) . .
O13 Cu8 O26 128.5(3) . .
O29 Cu8 O26 91.5(3) . .
O6 Cu8 O25 89.4(2) . .
O13 Cu8 O25 129.1(3) . .
O29 Cu8 O25 80.3(2) . .
O26 Cu8 O25 102.0(3) . .
O6 Cu8 Cu8 130.56(19) . 7_565
O13 Cu8 Cu8 126.48(17) . 7_565
O29 Cu8 Cu8 39.86(17) . 7_565
O26 Cu8 Cu8 83.12(19) . 7_565
O25 Cu8 Cu8 45.26(15) . 7_565
O9 Cu9 O18 169.7(3) . .
O9 Cu9 O11 95.4(3) . .
O18 Cu9 O11 92.1(3) . .
O9 Cu9 O16 90.3(2) . .
O18 Cu9 O16 90.9(3) . .
O11 Cu9 O16 127.7(2) . .
O9 Cu9 O30 89.9(2) . .
O18 Cu9 O30 79.8(2) . .
O11 Cu9 O30 129.9(3) . .
O16 Cu9 O30 102.0(3) . .
O9 Cu9 Cu9 130.47(19) . 7_565
O18 Cu9 Cu9 39.63(18) . 7_565
O11 Cu9 Cu9 126.94(17) . 7_565
O16 Cu9 Cu9 83.14(17) . 7_565
O30 Cu9 Cu9 44.72(15) . 7_565
O10 P1 O12 110.5(4) . .
O10 P1 O11 110.7(4) . .
O12 P1 O11 108.7(3) . .
O10 P1 O13 109.7(4) . .
O12 P1 O13 108.7(3) . .
O11 P1 O13 108.5(3) . .
O14 P2 O16 111.0(3) . .
O14 P2 O16 111.0(3) . 7_565
O16 P2 O16 114.6(5) . 7_565
O14 P2 O15 107.0(5) . .
O16 P2 O15 106.4(3) . .
O16 P2 O15 106.4(3) 7_565 .
O19 P3 O18 113.7(5) . .
O19 P3 O17 109.4(3) . .
O18 P3 O17 107.1(3) . .
O19 P3 O17 109.4(3) . 7_565
O18 P3 O17 107.1(3) . 7_565
O17 P3 O17 110.2(5) . 7_565
O20 P4 O20 114.6(5) . 7_565
O20 P4 O21 111.0(3) . .
O20 P4 O21 111.0(3) 7_565 .
O20 P4 O22 106.2(3) . .
O20 P4 O22 106.2(3) 7_565 .
O21 P4 O22 107.5(5) . .
O20 P4 Cu3 130.1(3) . 7_565
O20 P4 Cu3 66.0(3) 7_565 7_565
O21 P4 Cu3 114.6(3) . 7_565
O22 P4 Cu3 40.99(10) . 7_565
O20 P4 Cu3 66.0(3) . .
O20 P4 Cu3 130.1(3) 7_565 .
O21 P4 Cu3 114.6(3) . .
O22 P4 Cu3 40.99(10) . .
Cu3 P4 Cu3 77.41(10) 7_565 .
O25 P5 O23 113.1(4) . .
O25 P5 O24 109.1(3) . .
O23 P5 O24 107.3(3) . .
O25 P5 O24 109.1(3) . 7_565
O23 P5 O24 107.3(3) . 7_565
O24 P5 O24 110.8(5) . 7_565
O26 P6 O26 114.6(5) . 7_565
O26 P6 O27 110.3(3) . .
O26 P6 O27 110.3(3) 7_565 .
O26 P6 O28 106.9(3) . .
O26 P6 O28 106.9(3) 7_565 .
O27 P6 O28 107.5(5) . .
O30 P7 O29 113.1(5) . .
O30 P7 O31 109.2(3) . .
O29 P7 O31 107.5(3) . .
O30 P7 O31 109.2(3) . 7_565
O29 P7 O31 107.5(3) . 7_565
O31 P7 O31 110.4(5) . 7_565
C1 O1 Cu1 126.6(6) . .
C1 O1 Cu2 127.0(6) . .
Cu1 O1 Cu2 101.5(3) . .
C10 O2 Cu1 104.6(9) . .
C13 O3 Cu7 113.4(6) . .
C13 O3 Cu2 111.2(6) . .
Cu7 O3 Cu2 115.9(3) . .
C14 O4 Cu4 128.4(6) . .
C14 O4 Cu3 128.7(6) . .
Cu4 O4 Cu3 101.6(3) . .
C23 O5 Cu3 104.4(7) . .
C26 O6 Cu8 112.3(6) . .
C26 O6 Cu4 111.0(6) . .
Cu8 O6 Cu4 116.9(3) . .
C27 O7 Cu6 126.8(7) . .
C27 O7 Cu5 128.0(7) . .
Cu6 O7 Cu5 101.8(3) . .
C36 O8 Cu5 106.3(6) . .
C39 O9 Cu9 112.1(7) . .
C39 O9 Cu6 111.4(5) . .
Cu9 O9 Cu6 115.4(3) . .
P1 O11 Cu9 122.9(3) . .
P1 O12 Cu7 123.7(3) . .
P1 O12 Cu4 121.1(3) . .
Cu7 O12 Cu4 115.1(3) . .
P1 O13 Cu8 123.6(3) . .
P1 O13 Cu6 120.2(3) . .
Cu8 O13 Cu6 116.2(3) . .
P2 O15 Cu1 109.3(3) . .
P2 O15 Cu1 109.3(3) . 7_565
Cu1 O15 Cu1 130.1(5) . 7_565
P2 O16 Cu9 125.4(4) . .
P3 O17 Cu1 125.9(4) . .
P3 O17 Cu2 123.4(3) . .
Cu1 O17 Cu2 97.4(2) . .
P3 O18 Cu9 128.7(2) . .
P3 O18 Cu9 128.7(2) . 7_565
Cu9 O18 Cu9 100.7(4) . 7_565
P3 O19 Cu7 127.8(3) . .
P3 O19 Cu7 127.8(3) . 7_565
Cu7 O19 Cu7 90.2(3) . 7_565
P4 O20 Cu7 126.5(4) . .
P4 O22 Cu3 106.8(3) . .
P4 O22 Cu3 106.8(3) . 7_565
Cu3 O22 Cu3 131.8(5) . 7_565
P5 O23 Cu7 128.26(19) . .
P5 O23 Cu7 128.26(19) . 7_565
Cu7 O23 Cu7 101.1(4) . 7_565
P5 O24 Cu3 125.5(3) . .
P5 O24 Cu4 123.7(3) . .
Cu3 O24 Cu4 96.7(2) . .
P5 O25 Cu8 127.8(3) . .
P5 O25 Cu8 127.8(3) . 7_565
Cu8 O25 Cu8 89.5(3) . 7_565
P6 O26 Cu8 124.9(4) . .
P6 O28 Cu5 110.0(3) . .
P6 O28 Cu5 110.0(3) . 7_565
Cu5 O28 Cu5 129.6(4) . 7_565
P7 O29 Cu8 128.9(2) . .
P7 O29 Cu8 128.9(2) . 7_565
Cu8 O29 Cu8 100.3(3) . 7_565
P7 O30 Cu9 127.5(2) . .
P7 O30 Cu9 127.5(2) . 7_565
Cu9 O30 Cu9 90.6(3) . 7_565
P7 O31 Cu5 125.9(3) . .
P7 O31 Cu6 123.2(3) . .
Cu5 O31 Cu6 96.5(2) . .
C9 N1 C8 114.5(10) . .
C9 N1 Cu1 110.9(9) . .
C8 N1 Cu1 109.6(7) . .
C11 N2 C12 114.4(10) . .
C11 N2 Cu2 116.8(8) . .
C12 N2 Cu2 106.4(7) . .
C22 N3 C21 114.1(8) . .
C22 N3 Cu3 110.4(6) . .
C21 N3 Cu3 110.0(6) . .
C24 N4 C25 111.2(9) . .
C24 N4 Cu4 115.2(7) . .
C25 N4 Cu4 106.7(7) . .
C35 N5 C34 114.0(9) . .
C35 N5 Cu5 109.3(7) . .
C34 N5 Cu5 112.6(7) . .
C38 N6 C37 110.9(10) . .
C38 N6 Cu6 105.5(6) . .
C37 N6 Cu6 114.2(7) . .
O1 C1 C6 118.1(9) . .
O1 C1 C2 121.6(9) . .
C6 C1 C2 120.3(9) . .
C1 C2 C3 117.4(10) . .
C1 C2 C8 125.2(10) . .
C3 C2 C8 117.4(10) . .
C4 C3 C2 123.6(11) . .
C3 C4 C5 117.1(11) . .
C3 C4 C7 122.8(11) . .
C5 C4 C7 120.1(12) . .
C4 C5 C6 122.3(11) . .
C1 C6 C5 119.2(10) . .
C1 C6 C11 121.6(10) . .
C5 C6 C11 118.8(10) . .
N1 C8 C2 113.6(10) . .
N1 C9 C10 111.0(11) . .
O2 C10 C9 109.9(12) . .
N2 C11 C6 115.9(9) . .
C13 C12 N2 114.3(10) . .
C12 C13 O3 114.8(10) . .
O4 C14 C15 122.1(9) . .
O4 C14 C19 119.0(8) . .
C15 C14 C19 118.9(9) . .
C14 C15 C16 118.7(10) . .
C14 C15 C21 122.6(9) . .
C16 C15 C21 118.7(9) . .
C17 C16 C15 123.1(10) . .
C18 C17 C16 117.3(10) . .
C18 C17 C20 122.1(12) . .
C16 C17 C20 120.5(12) . .
C17 C18 C19 122.6(11) . .
C18 C19 C14 119.2(10) . .
C18 C19 C24 119.8(9) . .
C14 C19 C24 120.8(9) . .
N3 C21 C15 113.3(8) . .
N3 C22 C23 109.3(9) . .
O5 C23 C22 109.3(9) . .
N4 C24 C19 116.0(9) . .
C26 C25 N4 111.3(10) . .
C25 C26 O6 114.3(10) . .
O7 C27 C32 118.5(10) . .
O7 C27 C28 121.3(10) . .
C32 C27 C28 120.2(10) . .
C29 C28 C27 117.2(13) . .
C29 C28 C34 117.4(12) . .
C27 C28 C34 125.4(10) . .
C30 C29 C28 123.3(14) . .
C29 C30 C31 118.4(12) . .
C29 C30 C33 120.3(16) . .
C31 C30 C33 121.2(17) . .
C30 C31 C32 121.9(14) . .
C27 C32 C31 118.6(13) . .
C27 C32 C37 120.7(9) . .
C31 C32 C37 120.4(12) . .
C28 C34 N5 113.2(9) . .
N5 C35 C36 109.5(9) . .
O8 C36 C35 105.9(9) . .
N6 C37 C32 112.5(9) . .
C39 C38 N6 113.9(10) . .
C38 C39 O9 112.1(10) . .
C2S C1S C3S 100(3) . .
C2S C1S O1S 101(3) . .
C3S C1S O1S 141(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.943(7) .
Cu1 O15 1.954(4) .
Cu1 N1 1.970(9) .
Cu1 O17 1.977(6) .
Cu1 O2 2.340(9) .
Cu1 Cu2 3.0136(17) .
Cu2 O3 1.938(6) .
Cu2 O1 1.949(6) .
Cu2 N2 1.965(9) .
Cu2 O17 2.034(6) .
Cu3 O4 1.949(6) .
Cu3 O22 1.967(4) .
Cu3 O24 1.993(6) .
Cu3 N3 1.996(8) .
Cu3 O5 2.325(8) .
Cu3 P4 2.871(3) .
Cu3 Cu4 3.0212(16) .
Cu4 O6 1.941(6) .
Cu4 O4 1.950(6) .
Cu4 N4 1.982(9) .
Cu4 O24 2.050(6) .
Cu4 O12 2.236(6) .
Cu5 O7 1.956(7) .
Cu5 O28 1.975(4) .
Cu5 N5 1.979(8) .
Cu5 O31 1.987(6) .
Cu5 O8 2.217(6) .
Cu5 Cu6 3.0178(17) .
Cu6 O7 1.932(6) .
Cu6 O9 1.931(6) .
Cu6 N6 1.977(8) .
Cu6 O31 2.058(6) .
Cu6 O13 2.218(6) .
Cu7 O3 1.912(6) .
Cu7 O23 1.974(5) .
Cu7 O12 1.994(6) .
Cu7 O20 2.018(6) .
Cu7 O19 2.152(6) .
Cu7 Cu7 3.048(2) 7_565
Cu8 O6 1.917(6) .
Cu8 O13 1.970(6) .
Cu8 O29 1.981(5) .
Cu8 O26 2.017(7) .
Cu8 O25 2.160(6) .
Cu8 Cu8 3.041(2) 7_565
Cu9 O9 1.919(6) .
Cu9 O18 1.977(5) .
Cu9 O11 1.988(6) .
Cu9 O16 2.033(6) .
Cu9 O30 2.143(6) .
Cu9 Cu9 3.045(2) 7_565
P1 O10 1.518(7) .
P1 O12 1.532(6) .
P1 O11 1.537(6) .
P1 O13 1.545(7) .
P2 O14 1.517(9) .
P2 O16 1.521(6) .
P2 O16 1.521(6) 7_565
P2 O15 1.590(9) .
P3 O19 1.501(9) .
P3 O18 1.539(9) .
P3 O17 1.547(6) .
P3 O17 1.547(6) 7_565
P4 O20 1.516(6) .
P4 O20 1.516(6) 7_565
P4 O21 1.530(9) .
P4 O22 1.599(9) .
P4 Cu3 2.871(3) 7_565
P5 O25 1.506(8) .
P5 O23 1.544(8) .
P5 O24 1.551(6) .
P5 O24 1.551(6) 7_565
P6 O26 1.520(7) .
P6 O26 1.520(7) 7_565
P6 O27 1.535(10) .
P6 O28 1.585(9) .
P7 O30 1.496(8) .
P7 O29 1.540(8) .
P7 O31 1.545(6) .
P7 O31 1.545(6) 7_565
O1 C1 1.363(11) .
O2 C10 1.448(17) .
O3 C13 1.411(11) .
O4 C14 1.342(10) .
O5 C23 1.422(13) .
O6 C26 1.434(12) .
O7 C27 1.350(11) .
O8 C36 1.418(12) .
O9 C39 1.429(12) .
O15 Cu1 1.954(4) 7_565
O18 Cu9 1.977(5) 7_565
O19 Cu7 2.152(6) 7_565
O22 Cu3 1.967(4) 7_565
O23 Cu7 1.974(5) 7_565
O25 Cu8 2.160(6) 7_565
O28 Cu5 1.975(4) 7_565
O29 Cu8 1.981(5) 7_565
O30 Cu9 2.143(6) 7_565
N1 C9 1.450(16) .
N1 C8 1.491(16) .
N2 C11 1.420(14) .
N2 C12 1.468(15) .
N3 C22 1.454(13) .
N3 C21 1.482(13) .
N4 C24 1.428(14) .
N4 C25 1.494(15) .
N5 C35 1.460(13) .
N5 C34 1.488(14) .
N6 C38 1.453(15) .
N6 C37 1.473(14) .
C1 C6 1.379(14) .
C1 C2 1.391(14) .
C2 C3 1.410(15) .
C2 C8 1.497(16) .
C3 C4 1.362(16) .
C4 C5 1.369(15) .
C4 C7 1.517(16) .
C5 C6 1.400(15) .
C6 C11 1.531(15) .
C9 C10 1.47(2) .
C12 C13 1.366(16) .
C14 C15 1.396(14) .
C14 C19 1.413(13) .
C15 C16 1.400(14) .
C15 C21 1.479(14) .
C16 C17 1.371(16) .
C17 C18 1.374(16) .
C17 C20 1.506(16) .
C18 C19 1.390(14) .
C19 C24 1.508(14) .
C22 C23 1.506(15) .
C25 C26 1.402(16) .
C27 C32 1.383(16) .
C27 C28 1.411(16) .
C28 C29 1.408(16) .
C28 C34 1.481(17) .
C29 C30 1.35(2) .
C30 C31 1.36(2) .
C30 C33 1.546(17) .
C31 C32 1.413(15) .
C32 C37 1.495(16) .
C35 C36 1.522(15) .
C38 C39 1.409(16) .
O1S C1S 1.725(19) .
C1S C2S 1.462(19) .
C1S C3S 1.47(2) .
