#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:48:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178793 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/47/4104719.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_4104719
loop_
_publ_author_name
'Andrew Ozarowski'
'Iwona B. Szymańska'
'Tadeusz Muzioł'
'Julia Jezierska'
_publ_section_title
;
 High-Field EPR and Magnetic Susceptibility Studies on Binuclear and
 Tetranuclear Copper Trifluoroacetate Complexes. X-ray Structure
 Determination of Three Tetranuclear Quinoline Adducts of Copper(II)
 Trifluoroacetate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10279
_journal_page_last               10292
_journal_paper_doi               10.1021/ja902695y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C52.8 H32.8 Cu4 F18 N4 O13'
_chemical_formula_weight         1527.4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 97.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.933(4)
_cell_length_b                   11.176(2)
_cell_length_c                   23.927(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5816(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23482
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_T_min  0.4997
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.715
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1025P)²+28.0654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                4466
_reflns_number_total             6077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902695y_si_004.cif
_cod_data_source_block           4sap2c
_cod_database_code               4104719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24331(6) 0.11022(10) 0.06432(5) 0.0499(4) Uani 1 1 d . . .
Cu2 Cu 0.24911(8) 0.15637(13) 0.18927(6) 0.0761(6) Uani 1 1 d . . .
Cu3 Cu 0.20072(8) 0.36533(12) 0.09033(6) 0.0796(6) Uani 1 1 d . . .
Cu4 Cu 0.34143(9) 0.31119(15) 0.13261(6) 0.0968(7) Uani 1 1 d . . .
O5 O 0.2588(3) 0.2410(6) 0.1193(3) 0.0589(19) Uani 1 1 d . A .
N10 N 0.2238(4) -0.0531(7) 0.0300(4) 0.055(2) Uani 1 1 d . . .
C11 C 0.2511(6) -0.1419(10) 0.0576(6) 0.075(3) Uani 1 1 d . . .
H11 H 0.2741 -0.1262 0.0922 0.050 Uiso 1 1 calc R . .
C12 C 0.2478(8) -0.2605(13) 0.0381(9) 0.112(5) Uani 1 1 d . . .
H12 H 0.2689 -0.3215 0.0588 0.050 Uiso 1 1 calc R . .
C13 C 0.2145(10) -0.2824(14) -0.0097(10) 0.134(7) Uani 1 1 d . . .
H13 H 0.2098 -0.3612 -0.0219 0.050 Uiso 1 1 calc R . .
C14 C 0.1868(8) -0.1958(14) -0.0420(7) 0.102(5) Uani 1 1 d . . .
C15 C 0.1513(11) -0.2111(19) -0.0957(10) 0.146(9) Uani 1 1 d . . .
H15 H 0.1527(11) -0.283(9) -0.111(2) 0.050 Uiso 1 1 d R . .
C16 C 0.1205(10) -0.123(2) -0.1234(8) 0.141(8) Uani 1 1 d . . .
H16 H 0.0980 -0.1377 -0.1584 0.050 Uiso 1 1 calc R . .
C17 C 0.1214(7) -0.0095(16) -0.1011(6) 0.104(5) Uani 1 1 d . . .
H17 H 0.0987 0.0517 -0.1201 0.050 Uiso 1 1 calc R . .
C18 C 0.1559(6) 0.0121(13) -0.0508(5) 0.077(4) Uani 1 1 d . . .
H18 H 0.1573 0.0893 -0.0363 0.050 Uiso 1 1 calc R . .
C19 C 0.1893(5) -0.0778(10) -0.0204(5) 0.063(3) Uani 1 1 d . . .
N20 N 0.2528(7) 0.0670(13) 0.2636(5) 0.117(5) Uani 1 1 d U . .
C21 C 0.2275(9) -0.0377(18) 0.2627(8) 0.131(6) Uani 1 1 d U . .
H21 H 0.2050 -0.0631 0.2292 0.050 Uiso 1 1 calc R . .
C22 C 0.2316(10) -0.114(2) 0.3084(9) 0.164(8) Uani 1 1 d U . .
H22 H 0.2141 -0.1898 0.3048 0.050 Uiso 1 1 calc R . .
C23 C 0.2601(11) -0.079(2) 0.3562(9) 0.166(8) Uani 1 1 d U . .
H23 H 0.2632 -0.1286 0.3876 0.050 Uiso 1 1 calc R . .
C24 C 0.2860(12) 0.035(2) 0.3596(8) 0.163(7) Uani 1 1 d U . .
C25 C 0.3146(12) 0.072(3) 0.4073(10) 0.193(9) Uani 1 1 d U . .
H25 H 0.3133 0.0234 0.4388 0.050 Uiso 1 1 calc R . .
C26 C 0.3470(14) 0.179(3) 0.4141(10) 0.215(10) Uani 1 1 d U . .
H26 H 0.3719 0.2002 0.4470 0.050 Uiso 1 1 calc R . .
C27 C 0.3376(13) 0.250(3) 0.3657(9) 0.224(9) Uani 1 1 d U . .
H27 H 0.3534 0.3274 0.3689 0.050 Uiso 1 1 calc R . .
C28 C 0.3072(12) 0.218(2) 0.3139(8) 0.189(8) Uani 1 1 d U . .
H28 H 0.3044 0.2677 0.2826 0.050 Uiso 1 1 calc R . .
C29 C 0.2812(11) 0.1049(19) 0.3121(7) 0.141(6) Uani 1 1 d U . .
N30 N 0.1378(6) 0.4853(10) 0.0561(5) 0.097(4) Uani 1 1 d . . .
C31 C 0.1299(9) 0.5828(12) 0.0863(7) 0.121(6) Uani 1 1 d . . .
H31 H 0.1499 0.5860 0.1230 0.050 Uiso 1 1 calc R . .
C32 C 0.0939(10) 0.6797(14) 0.0669(9) 0.148(9) Uani 1 1 d . . .
H32 H 0.0918 0.7471 0.0894 0.050 Uiso 1 1 calc R . .
C33 C 0.0626(9) 0.6748(16) 0.0158(10) 0.135(8) Uani 1 1 d . . .
H33 H 0.0377 0.7382 0.0019 0.050 Uiso 1 1 calc R . .
C34 C 0.0677(9) 0.5750(17) -0.0163(8) 0.128(7) Uani 1 1 d . . .
C35 C 0.0391(10) 0.5637(19) -0.0695(11) 0.152(9) Uani 1 1 d . . .
H35 H 0.0159 0.6279 -0.0852 0.050 Uiso 1 1 calc R . .
C36 C 0.0423(9) 0.465(2) -0.1008(8) 0.150(8) Uani 1 1 d . . .
H36 H 0.0206 0.4607 -0.1368 0.050 Uiso 1 1 calc R . .
C37 C 0.0782(9) 0.3692(15) -0.0792(8) 0.137(7) Uani 1 1 d . . .
H37 H 0.0815 0.3012 -0.1010 0.050 Uiso 1 1 calc R . .
C38 C 0.1081(8) 0.3751(15) -0.0269(7) 0.110(5) Uani 1 1 d . . .
H38 H 0.1308 0.3099 -0.0116 0.050 Uiso 1 1 calc R . .
C39 C 0.1052(8) 0.4777(14) 0.0042(7) 0.107(5) Uani 1 1 d . . .
N40 N 0.4363(14) 0.369(2) 0.1434(11) 0.100(7) Uani 0.60 1 d PD A 1
C41 C 0.4844(14) 0.297(3) 0.1687(13) 0.127(10) Uani 0.60 1 d PD A 1
H41 H 0.4761 0.2206 0.1812 0.050 Uiso 0.60 1 calc PR A 1
C42 C 0.5457(13) 0.340(4) 0.1753(14) 0.135(12) Uani 0.60 1 d P A 1
H42 H 0.5769 0.2901 0.1916 0.050 Uiso 0.60 1 calc PR A 1
C43 C 0.5601(17) 0.449(4) 0.1594(15) 0.149(14) Uani 0.60 1 d P A 1
H43 H 0.6007 0.4740 0.1615 0.050 Uiso 0.60 1 calc PRD A 1
C44 C 0.5092(18) 0.526(5) 0.138(2) 0.15(2) Uani 0.60 1 d PD A 1
C45 C 0.525(2) 0.637(4) 0.122(3) 0.19(2) Uani 0.60 1 d P A 1
H45 H 0.5633 0.6696 0.1333 0.050 Uiso 0.60 1 calc PR A 1
C46 C 0.484(2) 0.693(4) 0.091(2) 0.167(14) Uani 0.60 1 d PU A 1
H46 H 0.4946 0.7627 0.0728 0.050 Uiso 0.60 1 calc PR A 1
C47 C 0.4211(18) 0.655(4) 0.0812(19) 0.170(17) Uani 0.60 1 d P A 1
H47 H 0.3907 0.7052 0.0636 0.050 Uiso 0.60 1 calc PR A 1
C48 C 0.4066(15) 0.545(3) 0.098(2) 0.084(12) Uani 0.60 1 d P A 1
H48 H 0.3669 0.5156 0.0900 0.050 Uiso 0.60 1 calc PR A 1
C49 C 0.4518(16) 0.479(4) 0.1280(12) 0.108(13) Uani 0.60 1 d PD A 1
N50 N 0.4023(17) 0.438(5) 0.1432(18) 0.109(13) Uani 0.40 1 d PD A 2
C51 C 0.444(2) 0.417(5) 0.1883(15) 0.128(16) Uani 0.40 1 d PU A 2
H51 H 0.4351 0.3627 0.2157 0.050 Uiso 0.40 1 calc PR A 2
C52 C 0.500(3) 0.475(6) 0.1942(17) 0.19(3) Uani 0.40 1 d PD A 2
H52 H 0.5250 0.4631 0.2283 0.050 Uiso 0.40 1 calc PR A 2
C53 C 0.525(3) 0.551(8) 0.156(3) 0.17(2) Uani 0.40 1 d PDU A 2
H53 H 0.5653 0.5814 0.1590 0.050 Uiso 0.40 1 calc PR A 2
C54 C 0.478(3) 0.572(5) 0.111(3) 0.139(15) Uani 0.40 1 d PDU A 2
C55 C 0.494(4) 0.634(6) 0.065(3) 0.169(16) Uani 0.40 1 d PU A 2
H55 H 0.5354 0.6528 0.0642 0.050 Uiso 0.40 1 calc PR A 2
C56 C 0.451(2) 0.671(5) 0.019(3) 0.177(15) Uani 0.40 1 d PU A 2
H56 H 0.4594 0.7254 -0.0086 0.050 Uiso 0.40 1 calc PR A 2
C57 C 0.399(3) 0.618(3) 0.021(3) 0.19(2) Uani 0.40 1 d PU A 2
H57 H 0.3683 0.6423 -0.0075 0.050 Uiso 0.40 1 calc PRD A 2
C58 C 0.379(2) 0.532(4) 0.0565(16) 0.12(2) Uani 0.40 1 d PD A 2
H58 H 0.3400 0.4991 0.0523 0.050 Uiso 0.40 1 calc PRD A 2
C59 C 0.427(3) 0.499(6) 0.100(2) 0.11(3) Uani 0.40 1 d PDU A 2
O70 O 0.1546(3) 0.1365(7) 0.0638(3) 0.068(2) Uani 1 1 d . . .
O71 O 0.1581(4) 0.0552(9) 0.1491(4) 0.108(4) Uani 1 1 d . . .
C72 C 0.1323(6) 0.0918(11) 0.1033(6) 0.074(3) Uani 1 1 d D B .
C73 C 0.0615(7) 0.0748(17) 0.0939(9) 0.107(5) Uani 1 1 d D . .
F74 F 0.0391(14) 0.089(4) 0.1424(15) 0.146(7) Uani 0.45 1 d PU B 1
F75 F 0.0324(14) 0.156(3) 0.0642(19) 0.148(10) Uani 0.45 1 d P B 1
F76 F 0.0437(15) -0.025(4) 0.0719(14) 0.143(7) Uani 0.45 1 d P B 1
F77 F 0.0404(11) 0.109(3) 0.0421(12) 0.146(7) Uani 0.55 1 d PU B 2
F78 F 0.0470(11) -0.032(3) 0.1077(12) 0.148(10) Uani 0.55 1 d P B 2
F79 F 0.0313(11) 0.141(2) 0.1254(14) 0.143(7) Uani 0.55 1 d P B 2
O60 O 0.3291(4) 0.0677(7) 0.0536(3) 0.0615(19) Uani 1 1 d . A .
O61 O 0.3719(4) 0.2479(9) 0.0639(4) 0.081(2) Uani 1 1 d . A .
C62 C 0.3706(6) 0.1408(13) 0.0508(5) 0.066(3) Uani 1 1 d D . .
C63 C 0.4276(9) 0.095(2) 0.0259(9) 0.124(7) Uani 1 1 d D A .
F64 F 0.4228(5) 0.1278(11) -0.0276(5) 0.158(4) Uani 1 1 d . . .
F65 F 0.4297(6) -0.0184(14) 0.0228(6) 0.175(5) Uani 1 1 d . . .
F66 F 0.4691(16) 0.183(3) 0.042(2) 0.178(16) Uani 0.50 1 d P A 1
F67 F 0.4802(13) 0.108(3) 0.0535(17) 0.143(12) Uani 0.50 1 d P A 2
O80 O 0.2497(5) 0.4066(7) 0.0289(3) 0.096(3) Uani 1 1 d . . .
O81 O 0.2475(4) 0.2292(7) -0.0136(3) 0.067(2) Uani 1 1 d . . .
C82 C 0.2582(7) 0.3364(13) -0.0094(5) 0.081(4) Uani 1 1 d D C .
C83 C 0.2913(9) 0.3884(14) -0.0574(7) 0.141(8) Uani 1 1 d D . .
F84 F 0.3228(9) 0.3200(14) -0.0835(6) 0.110(5) Uani 0.60 1 d PD C 1
F85 F 0.3350(11) 0.4775(15) -0.0377(7) 0.158(7) Uani 0.60 1 d PD C 1
F86 F 0.2547(13) 0.438(3) -0.0954(11) 0.195(11) Uani 0.60 1 d PDU C 1
F87 F 0.2733(14) 0.4965(19) -0.0673(11) 0.110(5) Uani 0.40 1 d PD C 2
F88 F 0.2429(15) 0.358(3) -0.1023(11) 0.158(7) Uani 0.40 1 d PD C 2
F89 F 0.3496(14) 0.345(4) -0.0531(15) 0.195(11) Uani 0.40 1 d PDU C 2
O100 O 0.1409(5) 0.3446(8) 0.1448(4) 0.108(4) Uani 1 1 d . . .
O101 O 0.1969(6) 0.2713(10) 0.2217(4) 0.132(5) Uani 1 1 d . . .
C102 C 0.1528(9) 0.3211(13) 0.1942(7) 0.117(6) Uani 1 1 d D D .
C103 C 0.0998(11) 0.357(2) 0.2280(9) 0.175(11) Uani 1 1 d DU . .
F104 F 0.0687(15) 0.451(3) 0.2128(11) 0.171(10) Uani 0.53 1 d PDU D 1
F105 F 0.1311(14) 0.402(3) 0.2817(9) 0.180(10) Uani 0.53 1 d PD D 1
F106 F 0.0704(14) 0.261(3) 0.2438(15) 0.211(11) Uani 0.53 1 d PDU D 1
F107 F 0.0971(15) 0.337(3) 0.2783(10) 0.171(10) Uani 0.47 1 d PDU D 2
F108 F 0.0431(13) 0.359(4) 0.2022(10) 0.180(10) Uani 0.47 1 d PD D 2
F109 F 0.1170(16) 0.472(3) 0.2360(15) 0.211(11) Uani 0.47 1 d PDU D 2
O110 O 0.2530(6) 0.5093(8) 0.1478(5) 0.113(4) Uani 1 1 d . A .
O111 O 0.3228(7) 0.4008(10) 0.1999(4) 0.139(5) Uani 1 1 d . A .
C112 C 0.2839(13) 0.4843(15) 0.1917(8) 0.140(8) Uani 1 1 d D . .
C113 C 0.2787(15) 0.570(2) 0.2416(9) 0.224(14) Uani 1 1 d DU A .
F114 F 0.3210(15) 0.544(3) 0.2844(13) 0.204(9) Uani 0.50 1 d PDU A 1
F115 F 0.2894(16) 0.678(2) 0.2305(11) 0.165(7) Uani 0.50 1 d PU A 1
F116 F 0.2192(15) 0.565(3) 0.2544(13) 0.190(8) Uani 0.50 1 d PDU A 1
F117 F 0.2284(18) 0.645(3) 0.2291(13) 0.204(9) Uani 0.50 1 d PU A 2
F118 F 0.2716(15) 0.514(2) 0.2877(10) 0.165(7) Uani 0.50 1 d PDU A 2
F119 F 0.3371(16) 0.633(3) 0.2452(13) 0.190(8) Uani 0.50 1 d PU A 2
O90 O 0.3013(4) 0.0223(7) 0.1692(3) 0.071(2) Uani 1 1 d . A .
O91 O 0.3801(6) 0.1448(13) 0.1862(5) 0.133(5) Uani 1 1 d . A .
C92 C 0.3550(8) 0.0482(18) 0.1794(6) 0.093(5) Uani 1 1 d D . .
C93 C 0.4017(11) -0.057(2) 0.1862(8) 0.175(11) Uani 1 1 d D A .
F94 F 0.4080(12) -0.1025(17) 0.2353(9) 0.202(12) Uani 0.65 1 d PD A 1
F95 F 0.3771(9) -0.1559(16) 0.1547(10) 0.164(7) Uani 0.65 1 d PD A 1
F96 F 0.4567(9) -0.027(2) 0.1754(12) 0.198(8) Uani 0.65 1 d PDU A 1
F97 F 0.429(2) -0.075(3) 0.1426(13) 0.202(12) Uani 0.35 1 d PD A 2
F98 F 0.4292(15) -0.016(3) 0.2401(14) 0.164(7) Uani 0.35 1 d PD A 2
F99 F 0.385(2) -0.151(4) 0.2065(19) 0.198(8) Uani 0.35 1 d PDU A 2
C121 C 0.0000 0.937(3) 0.2500 0.178(12) Uani 1 2 d SU . 1
C122 C -0.0519(17) 0.889(3) 0.2629(14) 0.114(10) Uani 0.50 1 d PDU E 1
C123 C 0.0000 0.721(3) 0.2500 0.197(13) Uani 1 2 d SU . 1
C124 C -0.0561(18) 0.768(4) 0.2622(17) 0.132(11) Uani 0.50 1 d PDU E 1
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'
F F 0.0171 0.0103 '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'
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
O5 Cu1 O70 88.8(3) . .
O5 Cu1 O60 100.3(3) . .
O70 Cu1 O60 170.6(3) . .
O5 Cu1 N10 161.9(3) . .
O70 Cu1 N10 88.5(3) . .
O60 Cu1 N10 83.5(3) . .
O5 Cu1 O81 95.2(3) . .
O70 Cu1 O81 92.9(3) . .
O60 Cu1 O81 84.1(3) . .
N10 Cu1 O81 102.8(3) . .
O5 Cu1 Cu2 39.59(19) . .
O70 Cu1 Cu2 84.1(2) . .
O60 Cu1 Cu2 104.4(2) . .
N10 Cu1 Cu2 122.3(3) . .
O81 Cu1 Cu2 134.6(2) . .
O101 Cu2 O5 99.0(3) . .
O101 Cu2 O90 169.4(3) . .
O5 Cu2 O90 91.6(3) . .
O101 Cu2 N20 86.3(4) . .
O5 Cu2 N20 171.5(5) . .
O90 Cu2 N20 83.2(4) . .
O101 Cu2 O71 88.2(5) . .
O5 Cu2 O71 93.6(3) . .
O90 Cu2 O71 91.3(4) . .
N20 Cu2 O71 93.3(6) . .
O101 Cu2 Cu1 123.7(3) . .
O5 Cu2 Cu1 39.80(19) . .
O90 Cu2 Cu1 65.3(2) . .
N20 Cu2 Cu1 140.7(4) . .
O71 Cu2 Cu1 66.0(2) . .
O5 Cu3 O80 92.2(3) . .
O5 Cu3 O100 98.1(3) . .
O80 Cu3 O100 169.7(4) . .
O5 Cu3 N30 175.8(4) . .
O80 Cu3 N30 87.3(4) . .
O100 Cu3 N30 82.4(4) . .
O5 Cu3 O110 91.9(3) . .
O80 Cu3 O110 90.3(4) . .
O100 Cu3 O110 90.6(4) . .
N30 Cu3 O110 92.3(5) . .
N50 Cu4 O5 156.6(13) . .
N50 Cu4 O61 93.9(10) . .
O5 Cu4 O61 97.2(3) . .
N50 Cu4 O111 74.7(11) . .
O5 Cu4 O111 92.9(5) . .
O61 Cu4 O111 168.5(4) . .
N50 Cu4 N40 29.8(12) . .
O5 Cu4 N40 173.1(8) . .
O61 Cu4 N40 77.4(8) . .
O111 Cu4 N40 92.8(8) . .
N50 Cu4 O91 108.2(16) . .
O5 Cu4 O91 91.9(3) . .
O61 Cu4 O91 91.9(4) . .
O111 Cu4 O91 93.1(5) . .
N40 Cu4 O91 84.0(8) . .
Cu3 O5 Cu4 108.7(3) . .
Cu3 O5 Cu2 120.6(3) . .
Cu4 O5 Cu2 104.7(3) . .
Cu3 O5 Cu1 104.1(3) . .
Cu4 O5 Cu1 118.8(3) . .
Cu2 O5 Cu1 100.6(3) . .
C11 N10 C19 117.5(10) . .
C11 N10 Cu1 115.1(8) . .
C19 N10 Cu1 127.1(7) . .
N10 C11 C12 123.7(13) . .
C13 C12 C11 117.9(15) . .
C12 C13 C14 122.4(16) . .
C13 C14 C19 118.1(15) . .
C13 C14 C15 126.2(18) . .
C19 C14 C15 115.6(17) . .
C16 C15 C14 123.1(18) . .
C15 C16 C17 120.7(17) . .
C18 C17 C16 119.1(16) . .
C17 C18 C19 122.1(14) . .
N10 C19 C18 120.7(10) . .
N10 C19 C14 120.1(13) . .
C18 C19 C14 119.2(13) . .
C29 N20 C21 117.3(15) . .
C29 N20 Cu2 125.1(14) . .
C21 N20 Cu2 117.5(14) . .
N20 C21 C22 124(2) . .
C23 C22 C21 119(3) . .
C22 C23 C24 118(2) . .
C29 C24 C23 119(2) . .
C29 C24 C25 122(3) . .
C23 C24 C25 119(2) . .
C26 C25 C24 124(3) . .
C25 C26 C27 112(3) . .
C26 C27 C28 127(3) . .
C27 C28 C29 115(2) . .
N20 C29 C24 122(2) . .
N20 C29 C28 117.9(15) . .
C24 C29 C28 121(2) . .
C31 N30 C39 117.4(13) . .
C31 N30 Cu3 116.9(11) . .
C39 N30 Cu3 125.6(9) . .
N30 C31 C32 124.5(17) . .
C33 C32 C31 118.8(17) . .
C32 C33 C34 118.8(16) . .
C35 C34 C33 122.9(18) . .
C35 C34 C39 115.7(19) . .
C33 C34 C39 121.3(18) . .
C36 C35 C34 123.5(19) . .
C35 C36 C37 119.6(19) . .
C38 C37 C36 119.8(18) . .
C37 C38 C39 119.8(15) . .
C38 C39 N30 119.6(13) . .
C38 C39 C34 121.4(17) . .
N30 C39 C34 118.9(16) . .
C41 N40 C49 116(3) . .
C41 N40 Cu4 123(2) . .
C49 N40 Cu4 121(2) . .
N40 C41 C42 120(3) . .
C43 C42 C41 123(3) . .
C44 C43 C42 116(3) . .
C49 C44 C43 119(4) . .
C49 C44 C45 124(5) . .
C43 C44 C45 116(3) . .
C46 C45 C44 116(5) . .
C47 C46 C45 123(4) . .
C48 C47 C46 119(4) . .
C47 C48 C49 118(4) . .
C44 C49 C48 119(5) . .
C44 C49 N40 125(4) . .
C48 C49 N40 117(3) . .
C51 N50 C59 113(4) . .
C51 N50 Cu4 111(4) . .
C59 N50 Cu4 126(3) . .
N50 C51 C52 120(4) . .
C53 C52 C51 129(5) . .
C54 C53 C52 106(6) . .
C53 C54 C59 124(6) . .
C53 C54 C55 116(6) . .
C59 C54 C55 115(6) . .
C54 C55 C56 124(7) . .
C57 C56 C55 110(6) . .
C56 C57 C58 133(6) . .
C59 C58 C57 112(4) . .
N50 C59 C54 122(5) . .
N50 C59 C58 111(5) . .
C54 C59 C58 119(5) . .
C72 O70 Cu1 115.3(8) . .
C72 O71 Cu2 117.6(8) . .
O71 C72 O70 129.5(12) . .
O71 C72 C73 115.0(13) . .
O70 C72 C73 115.4(13) . .
F75 C73 F74 101(3) . .
F75 C73 F78 133(2) . .
F74 C73 F78 76(2) . .
F75 C73 F77 35(2) . .
F74 C73 F77 131(2) . .
F78 C73 F77 116(3) . .
F75 C73 F79 70(2) . .
F74 C73 F79 31.4(15) . .
F78 C73 F79 102.4(19) . .
F77 C73 F79 103.8(19) . .
F75 C73 F76 107(3) . .
F74 C73 F76 110(3) . .
F78 C73 F76 38.9(19) . .
F77 C73 F76 79(2) . .
F79 C73 F76 126(2) . .
F75 C73 C72 114.6(18) . .
F74 C73 C72 110(2) . .
F78 C73 C72 110.6(16) . .
F77 C73 C72 109.0(16) . .
F79 C73 C72 115(2) . .
F76 C73 C72 114.5(19) . .
C62 O60 Cu1 124.5(7) . .
C62 O61 Cu4 123.8(7) . .
O61 C62 O60 128.4(11) . .
O61 C62 C63 115.4(14) . .
O60 C62 C63 116.1(14) . .
F65 C63 F67 96(3) . .
F65 C63 F64 102.9(18) . .
F67 C63 F64 115(2) . .
F65 C63 F66 135(3) . .
F67 C63 F66 40.2(19) . .
F64 C63 F66 92(3) . .
F65 C63 C62 113.3(15) . .
F67 C63 C62 119(2) . .
F64 C63 C62 108.2(17) . .
F66 C63 C62 101(2) . .
C82 O80 Cu3 123.3(8) . .
C82 O81 Cu1 121.9(7) . .
O81 C82 O80 129.4(11) . .
O81 C82 C83 114.3(11) . .
O80 C82 C83 116.2(13) . .
F86 C83 F84 105(2) . .
F86 C83 F89 136(2) . .
F84 C83 F89 40.9(15) . .
F86 C83 F87 45.7(18) . .
F84 C83 F87 131.4(16) . .
F89 C83 F87 128(3) . .
F86 C83 F88 39.7(17) . .
F84 C83 F88 83.5(18) . .
F89 C83 F88 124(3) . .
F87 C83 F88 84(2) . .
F86 C83 F85 106(2) . .
F84 C83 F85 101.7(17) . .
F89 C83 F85 69(2) . .
F87 C83 F85 65.2(16) . .
F88 C83 F85 143.9(18) . .
F86 C83 C82 112.5(18) . .
F84 C83 C82 118.8(14) . .
F89 C83 C82 110(2) . .
F87 C83 C82 109.1(16) . .
F88 C83 C82 95.4(15) . .
F85 C83 C82 112.2(14) . .
C83 F88 F89 26.8(13) . .
C83 F89 F88 28.8(13) . .
C102 O100 Cu3 126.4(11) . .
C102 O101 Cu2 123.2(9) . .
O100 C102 O101 132.7(13) . .
O100 C102 C103 111.8(16) . .
O101 C102 C103 115.4(15) . .
F106 C103 F107 59.3(18) . .
F106 C103 F104 119(3) . .
F107 C103 F104 110(2) . .
F106 C103 F108 72(3) . .
F107 C103 F108 107(2) . .
F104 C103 F108 54.4(15) . .
F106 C103 F109 150(2) . .
F107 C103 F109 95(3) . .
F104 C103 F109 52(2) . .
F108 C103 F109 106(2) . .
F106 C103 F105 102(2) . .
F107 C103 F105 44(2) . .
F104 C103 F105 98(2) . .
F108 C103 F105 136(2) . .
F109 C103 F105 57.3(18) . .
F106 C103 C102 111(2) . .
F107 C103 C102 126.5(19) . .
F104 C103 C102 118.1(19) . .
F108 C103 C102 119(2) . .
F109 C103 C102 96.1(19) . .
F105 C103 C102 104.3(19) . .
C112 O110 Cu3 122.3(10) . .
C112 O111 Cu4 117.0(10) . .
O110 C112 O111 126.7(14) . .
O110 C112 C113 116(2) . .
O111 C112 C113 117(2) . .
F115 C113 F118 133(2) . .
F115 C113 F116 107(3) . .
F118 C113 F116 64(2) . .
F115 C113 F119 50(2) . .
F118 C113 F119 113(3) . .
F116 C113 F119 149(2) . .
F115 C113 F114 104(3) . .
F118 C113 F114 52(2) . .
F116 C113 F114 114(3) . .
F119 C113 F114 62(2) . .
F115 C113 F117 63(2) . .
F118 C113 F117 107(3) . .
F116 C113 F117 47(2) . .
F119 C113 F117 113(3) . .
F114 C113 F117 139(2) . .
F115 C113 C112 113(2) . .
F118 C113 C112 113(2) . .
F116 C113 C112 108(2) . .
F119 C113 C112 101(2) . .
F114 C113 C112 110(2) . .
F117 C113 C112 110(2) . .
C92 O90 Cu2 110.4(10) . .
C92 O91 Cu4 120.3(10) . .
O91 C92 O90 130.8(16) . .
O91 C92 C93 112.2(17) . .
O90 C92 C93 117.0(18) . .
F99 C93 F94 45(2) . .
F99 C93 F96 128(3) . .
F94 C93 F96 107(2) . .
F99 C93 F97 112(3) . .
F94 C93 F97 133(3) . .
F96 C93 F97 48.7(17) . .
F99 C93 F95 55(2) . .
F94 C93 F95 100(2) . .
F96 C93 F95 113(2) . .
F97 C93 F95 68(2) . .
F99 C93 F98 92(3) . .
F94 C93 F98 46.4(14) . .
F96 C93 F98 79(2) . .
F97 C93 F98 127(3) . .
F95 C93 F98 146(2) . .
F99 C93 C92 118(3) . .
F94 C93 C92 113.0(19) . .
F96 C93 C92 113.5(19) . .
F97 C93 C92 114(2) . .
F95 C93 C92 109.7(18) . .
F98 C93 C92 92.8(18) . .
C122 C121 C122 132(4) . 2
C124 C122 C121 117(3) . .
C124 C123 C124 136(5) 2 .
C122 C124 C123 108(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.967(6) .
Cu1 O70 1.965(8) .
Cu1 O60 1.990(7) .
Cu1 N10 2.024(8) .
Cu1 O81 2.300(7) .
Cu1 Cu2 3.0203(19) .
Cu2 O101 1.947(10) .
Cu2 O5 1.958(6) .
Cu2 O90 1.981(8) .
Cu2 N20 2.032(11) .
Cu2 O71 2.385(11) .
Cu3 O5 1.951(7) .
Cu3 O80 1.983(8) .
Cu3 O100 1.979(9) .
Cu3 N30 2.021(11) .
Cu3 O110 2.321(11) .
Cu4 N50 1.94(4) .
Cu4 O5 1.962(7) .
Cu4 O61 1.982(9) .
Cu4 O111 1.982(12) .
Cu4 N40 2.16(3) .
Cu4 O91 2.354(12) .
N10 C11 1.295(13) .
N10 C19 1.366(14) .
C11 C12 1.404(19) .
C12 C13 1.30(2) .
C13 C14 1.33(2) .
C14 C19 1.415(18) .
C14 C15 1.42(2) .
C15 C16 1.32(3) .
C16 C17 1.37(2) .
C17 C18 1.357(17) .
C18 C19 1.392(16) .
N20 C29 1.32(2) .
N20 C21 1.29(2) .
C21 C22 1.38(2) .
C22 C23 1.29(3) .
C23 C24 1.39(3) .
C24 C29 1.37(2) .
C24 C25 1.30(3) .
C25 C26 1.39(4) .
C26 C27 1.40(3) .
C27 C28 1.38(3) .
C28 C29 1.38(3) .
N30 C31 1.331(16) .
N30 C39 1.354(19) .
C31 C32 1.38(2) .
C32 C33 1.32(2) .
C33 C34 1.37(2) .
C34 C35 1.35(3) .
C34 C39 1.41(2) .
C35 C36 1.34(3) .
C36 C37 1.39(2) .
C37 C38 1.34(2) .
C38 C39 1.37(2) .
N40 C41 1.40(3) .
N40 C49 1.34(4) .
C41 C42 1.42(4) .
C42 C43 1.32(4) .
C43 C44 1.45(6) .
C44 C49 1.36(3) .
C44 C45 1.36(6) .
C45 C46 1.27(6) .
C46 C47 1.43(6) .
C47 C48 1.34(4) .
C48 C49 1.36(5) .
N50 C51 1.34(5) .
N50 C59 1.39(4) .
C51 C52 1.39(5) .
C52 C53 1.41(4) .
C53 C54 1.40(4) .
C54 C59 1.38(4) .
C54 C55 1.40(9) .
C55 C56 1.41(9) .
C56 C57 1.30(6) .
C57 C58 1.39(6) .
C58 C59 1.43(4) .
O70 C72 1.226(14) .
O71 C72 1.236(15) .
C72 C73 1.552(15) .
C73 F75 1.27(4) .
C73 F74 1.33(4) .
C73 F78 1.29(3) .
C73 F77 1.32(3) .
C73 F79 1.30(3) .
C73 F76 1.27(4) .
O60 C62 1.231(14) .
O61 C62 1.238(14) .
C62 C63 1.542(16) .
C63 F65 1.27(2) .
C63 F67 1.26(3) .
C63 F64 1.32(2) .
C63 F66 1.36(4) .
O80 C82 1.238(14) .
O81 C82 1.223(14) .
C82 C83 1.550(10) .
C83 F86 1.261(18) .
C83 F84 1.25(2) .
C83 F89 1.36(3) .
C83 F87 1.28(2) .
C83 F88 1.45(3) .
C83 F85 1.42(2) .
F88 F89 2.48(4) .
O100 C102 1.207(17) .
O101 C102 1.230(18) .
C102 C103 1.552(17) .
C103 F106 1.33(4) .
C103 F107 1.234(19) .
C103 F104 1.28(3) .
C103 F108 1.31(2) .
C103 F109 1.34(2) .
C103 F105 1.46(4) .
O110 C112 1.21(2) .
O111 C112 1.26(2) .
C112 C113 1.547(11) .
C113 F115 1.26(4) .
C113 F118 1.29(3) .
C113 F116 1.38(3) .
C113 F119 1.46(4) .
C113 F114 1.32(3) .
C113 F117 1.39(4) .
O90 C92 1.208(17) .
O91 C92 1.214(19) .
C92 C93 1.553(18) .
C93 F99 1.23(3) .
C93 F94 1.27(2) .
C93 F96 1.31(3) .
C93 F97 1.29(3) .
C93 F95 1.41(2) .
C93 F98 1.43(3) .
C121 C122 1.33(4) .
C121 C122 1.33(4) 2
C122 C124 1.35(3) .
C123 C124 1.40(4) 2
C123 C124 1.40(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O5 Cu1 Cu2 O101 59.5(6) .
O70 Cu1 Cu2 O101 -35.8(5) .
O60 Cu1 Cu2 O101 148.3(5) .
N10 Cu1 Cu2 O101 -120.3(6) .
O81 Cu1 Cu2 O101 52.4(6) .
O70 Cu1 Cu2 O5 -95.3(4) .
O60 Cu1 Cu2 O5 88.8(4) .
N10 Cu1 Cu2 O5 -179.8(4) .
O81 Cu1 Cu2 O5 -7.1(4) .
O5 Cu1 Cu2 O90 -126.8(4) .
O70 Cu1 Cu2 O90 137.8(4) .
O60 Cu1 Cu2 O90 -38.0(4) .
N10 Cu1 Cu2 O90 53.4(4) .
O81 Cu1 Cu2 O90 -133.9(4) .
O5 Cu1 Cu2 N20 -166.7(8) .
O70 Cu1 Cu2 N20 98.0(7) .
O60 Cu1 Cu2 N20 -77.9(7) .
N10 Cu1 Cu2 N20 13.5(8) .
O81 Cu1 Cu2 N20 -173.8(7) .
O5 Cu1 Cu2 O71 129.8(4) .
O70 Cu1 Cu2 O71 34.4(3) .
O60 Cu1 Cu2 O71 -141.4(3) .
N10 Cu1 Cu2 O71 -50.0(4) .
O81 Cu1 Cu2 O71 122.7(4) .
O80 Cu3 O5 Cu4 53.6(4) .
O100 Cu3 O5 Cu4 -127.6(4) .
N30 Cu3 O5 Cu4 136(5) .
O110 Cu3 O5 Cu4 -36.7(4) .
O80 Cu3 O5 Cu2 174.5(4) .
O100 Cu3 O5 Cu2 -6.7(5) .
N30 Cu3 O5 Cu2 -103(5) .
O110 Cu3 O5 Cu2 84.1(4) .
O80 Cu3 O5 Cu1 -73.9(4) .
O100 Cu3 O5 Cu1 104.9(4) .
N30 Cu3 O5 Cu1 8(5) .
O110 Cu3 O5 Cu1 -164.3(4) .
N50 Cu4 O5 Cu3 16(3) .
O61 Cu4 O5 Cu3 -101.9(4) .
O111 Cu4 O5 Cu3 72.7(4) .
N40 Cu4 O5 Cu3 -141(6) .
O91 Cu4 O5 Cu3 165.9(4) .
N50 Cu4 O5 Cu2 -114(3) .
O61 Cu4 O5 Cu2 127.9(4) .
O111 Cu4 O5 Cu2 -57.5(4) .
N40 Cu4 O5 Cu2 89(6) .
O91 Cu4 O5 Cu2 35.8(4) .
N50 Cu4 O5 Cu1 135(3) .
O61 Cu4 O5 Cu1 16.7(4) .
O111 Cu4 O5 Cu1 -168.7(5) .
N40 Cu4 O5 Cu1 -22(6) .
O91 Cu4 O5 Cu1 -75.5(5) .
O101 Cu2 O5 Cu3 -20.0(6) .
O90 Cu2 O5 Cu3 160.1(4) .
N20 Cu2 O5 Cu3 -148(3) .
O71 Cu2 O5 Cu3 68.7(4) .
Cu1 Cu2 O5 Cu3 113.5(5) .
O101 Cu2 O5 Cu4 102.7(5) .
O90 Cu2 O5 Cu4 -77.1(4) .
N20 Cu2 O5 Cu4 -25(3) .
O71 Cu2 O5 Cu4 -168.5(3) .
Cu1 Cu2 O5 Cu4 -123.8(4) .
O101 Cu2 O5 Cu1 -133.5(5) .
O90 Cu2 O5 Cu1 46.7(4) .
N20 Cu2 O5 Cu1 99(3) .
O71 Cu2 O5 Cu1 -44.7(4) .
O70 Cu1 O5 Cu3 -43.4(3) .
O60 Cu1 O5 Cu3 134.3(3) .
N10 Cu1 O5 Cu3 -125.0(10) .
O81 Cu1 O5 Cu3 49.4(3) .
Cu2 Cu1 O5 Cu3 -125.6(5) .
O70 Cu1 O5 Cu4 -164.4(4) .
O60 Cu1 O5 Cu4 13.3(4) .
N10 Cu1 O5 Cu4 114.0(10) .
O81 Cu1 O5 Cu4 -71.6(4) .
Cu2 Cu1 O5 Cu4 113.5(5) .
O70 Cu1 O5 Cu2 82.1(3) .
O60 Cu1 O5 Cu2 -100.2(3) .
N10 Cu1 O5 Cu2 0.5(12) .
O81 Cu1 O5 Cu2 174.9(3) .
O5 Cu1 N10 C11 -43.6(15) .
O70 Cu1 N10 C11 -125.2(9) .
O60 Cu1 N10 C11 59.8(8) .
O81 Cu1 N10 C11 142.2(8) .
Cu2 Cu1 N10 C11 -43.2(9) .
O5 Cu1 N10 C19 141.9(10) .
O70 Cu1 N10 C19 60.3(9) .
O60 Cu1 N10 C19 -114.8(9) .
O81 Cu1 N10 C19 -32.4(9) .
Cu2 Cu1 N10 C19 142.3(8) .
C19 N10 C11 C12 1.0(19) .
Cu1 N10 C11 C12 -174.1(11) .
N10 C11 C12 C13 -1(3) .
C11 C12 C13 C14 4(3) .
C12 C13 C14 C19 -6(3) .
C12 C13 C14 C15 178(2) .
C13 C14 C15 C16 174(2) .
C19 C14 C15 C16 -2(3) .
C14 C15 C16 C17 0(3) .
C15 C16 C17 C18 2(3) .
C16 C17 C18 C19 -2(2) .
C11 N10 C19 C18 176.5(11) .
Cu1 N10 C19 C18 -9.1(15) .
C11 N10 C19 C14 -3.0(17) .
Cu1 N10 C19 C14 171.4(9) .
C17 C18 C19 N10 179.7(12) .
C17 C18 C19 C14 -0.8(19) .
C13 C14 C19 N10 5(2) .
C15 C14 C19 N10 -177.8(13) .
C13 C14 C19 C18 -174.0(15) .
C15 C14 C19 C18 3(2) .
O101 Cu2 N20 C29 -69.1(13) .
O5 Cu2 N20 C29 59(4) .
O90 Cu2 N20 C29 112.0(13) .
O71 Cu2 N20 C29 -157.1(13) .
Cu1 Cu2 N20 C29 147.9(11) .
O101 Cu2 N20 C21 113.9(12) .
O5 Cu2 N20 C21 -118(3) .
O90 Cu2 N20 C21 -65.0(12) .
O71 Cu2 N20 C21 25.9(12) .
Cu1 Cu2 N20 C21 -29.1(16) .
C29 N20 C21 C22 -4(2) .
Cu2 N20 C21 C22 173.1(13) .
N20 C21 C22 C23 3(3) .
C21 C22 C23 C24 0(3) .
C22 C23 C24 C29 -1(3) .
C22 C23 C24 C25 179.8(19) .
C29 C24 C25 C26 -6(4) .
C23 C24 C25 C26 174(2) .
C24 C25 C26 C27 9(4) .
C25 C26 C27 C28 -8(4) .
C26 C27 C28 C29 4(4) .
C21 N20 C29 C24 3(3) .
Cu2 N20 C29 C24 -174.5(13) .
C21 N20 C29 C28 -178.5(18) .
Cu2 N20 C29 C28 5(2) .
C23 C24 C29 N20 0(3) .
C25 C24 C29 N20 179.2(19) .
C23 C24 C29 C28 -179(2) .
C25 C24 C29 C28 0(3) .
C27 C28 C29 N20 -178.3(19) .
C27 C28 C29 C24 1(3) .
O5 Cu3 N30 C31 164(5) .
O80 Cu3 N30 C31 -113.5(11) .
O100 Cu3 N30 C31 67.0(11) .
O110 Cu3 N30 C31 -23.3(11) .
O5 Cu3 N30 C39 -19(6) .
O80 Cu3 N30 C39 63.1(12) .
O100 Cu3 N30 C39 -116.4(13) .
O110 Cu3 N30 C39 153.3(12) .
C39 N30 C31 C32 -4(3) .
Cu3 N30 C31 C32 172.5(15) .
N30 C31 C32 C33 3(3) .
C31 C32 C33 C34 -1(3) .
C32 C33 C34 C35 -178(2) .
C32 C33 C34 C39 0(3) .
C33 C34 C35 C36 -178(2) .
C39 C34 C35 C36 4(3) .
C34 C35 C36 C37 -2(4) .
C35 C36 C37 C38 2(3) .
C36 C37 C38 C39 -3(3) .
C37 C38 C39 N30 -177.1(16) .
C37 C38 C39 C34 5(3) .
C31 N30 C39 C38 -175.0(15) .
Cu3 N30 C39 C38 8(2) .
C31 N30 C39 C34 3(2) .
Cu3 N30 C39 C34 -173.2(12) .
C35 C34 C39 C38 -5(3) .
C33 C34 C39 C38 176.9(18) .
C35 C34 C39 N30 176.7(17) .
C33 C34 C39 N30 -1(3) .
N50 Cu4 N40 C41 151(5) .
O5 Cu4 N40 C41 -48(7) .
O61 Cu4 N40 C41 -87(2) .
O111 Cu4 N40 C41 99(2) .
O91 Cu4 N40 C41 6(2) .
N50 Cu4 N40 C49 -26(3) .
O5 Cu4 N40 C49 136(5) .
O61 Cu4 N40 C49 96(2) .
O111 Cu4 N40 C49 -78(2) .
O91 Cu4 N40 C49 -171(2) .
C49 N40 C41 C42 -2(5) .
Cu4 N40 C41 C42 -179(2) .
N40 C41 C42 C43 1(5) .
C41 C42 C43 C44 5(6) .
C42 C43 C44 C49 -10(7) .
C42 C43 C44 C45 -180(5) .
C49 C44 C45 C46 -7(9) .
C43 C44 C45 C46 162(5) .
C44 C45 C46 C47 12(9) .
C45 C46 C47 C48 -12(8) .
C46 C47 C48 C49 5(6) .
C43 C44 C49 C48 -167(4) .
C45 C44 C49 C48 2(7) .
C43 C44 C49 N40 10(7) .
C45 C44 C49 N40 179(5) .
C47 C48 C49 C44 -1(6) .
C47 C48 C49 N40 -179(4) .
C41 N40 C49 C44 -4(5) .
Cu4 N40 C49 C44 173(3) .
C41 N40 C49 C48 174(3) .
Cu4 N40 C49 C48 -9(4) .
O5 Cu4 N50 C51 132(4) .
O61 Cu4 N50 C51 -110(3) .
O111 Cu4 N50 C51 72(3) .
N40 Cu4 N50 C51 -54(4) .
O91 Cu4 N50 C51 -16(3) .
O5 Cu4 N50 C59 -86(5) .
O61 Cu4 N50 C59 33(5) .
O111 Cu4 N50 C59 -145(5) .
N40 Cu4 N50 C59 89(5) .
O91 Cu4 N50 C59 126(5) .
C59 N50 C51 C52 14(8) .
Cu4 N50 C51 C52 161(5) .
N50 C51 C52 C53 -7(12) .
C51 C52 C53 C54 8(13) .
C52 C53 C54 C59 -20(12) .
C52 C53 C54 C55 -173(7) .
C53 C54 C55 C56 -175(8) .
C59 C54 C55 C56 30(10) .
C54 C55 C56 C57 -13(10) .
C55 C56 C57 C58 -3(10) .
C56 C57 C58 C59 2(9) .
C51 N50 C59 C54 -26(9) .
Cu4 N50 C59 C54 -167(5) .
C51 N50 C59 C58 -173(5) .
Cu4 N50 C59 C58 45(7) .
C53 C54 C59 N50 31(12) .
C55 C54 C59 N50 -175(7) .
C53 C54 C59 C58 176(7) .
C55 C54 C59 C58 -30(9) .
C57 C58 C59 N50 164(5) .
C57 C58 C59 C54 16(8) .
O5 Cu1 O70 C72 -80.3(9) .
O60 Cu1 O70 C72 114(2) .
N10 Cu1 O70 C72 81.8(9) .
O81 Cu1 O70 C72 -175.4(9) .
Cu2 Cu1 O70 C72 -40.9(8) .
O101 Cu2 O71 C72 85.1(10) .
O5 Cu2 O71 C72 -13.8(10) .
O90 Cu2 O71 C72 -105.5(10) .
N20 Cu2 O71 C72 171.3(10) .
Cu1 Cu2 O71 C72 -43.3(9) .
Cu2 O71 C72 O70 32.9(19) .
Cu2 O71 C72 C73 -149.2(10) .
Cu1 O70 C72 O71 17.2(18) .
Cu1 O70 C72 C73 -160.6(10) .
O71 C72 C73 F75 147(3) .
O70 C72 C73 F75 -34(3) .
O71 C72 C73 F74 35(3) .
O70 C72 C73 F74 -147(2) .
O71 C72 C73 F78 -47(3) .
O70 C72 C73 F78 132(2) .
O71 C72 C73 F77 -175.3(19) .
O70 C72 C73 F77 3(2) .
O71 C72 C73 F79 69(2) .
O70 C72 C73 F79 -113.1(19) .
O71 C72 C73 F76 -89(2) .
O70 C72 C73 F76 89(2) .
O5 Cu1 O60 C62 -39.8(9) .
O70 Cu1 O60 C62 126.2(19) .
N10 Cu1 O60 C62 158.1(9) .
O81 Cu1 O60 C62 54.4(8) .
Cu2 Cu1 O60 C62 -80.2(8) .
N50 Cu4 O61 C62 147.0(18) .
O5 Cu4 O61 C62 -53.6(10) .
O111 Cu4 O61 C62 155(2) .
N40 Cu4 O61 C62 122.0(12) .
O91 Cu4 O61 C62 38.6(10) .
Cu4 O61 C62 O60 41.7(17) .
Cu4 O61 C62 C63 -140.4(12) .
Cu1 O60 C62 O61 14.8(17) .
Cu1 O60 C62 C63 -163.1(11) .
O61 C62 C63 F65 167.6(17) .
O60 C62 C63 F65 -14(3) .
O61 C62 C63 F67 55(3) .
O60 C62 C63 F67 -127(3) .
O61 C62 C63 F64 -79.0(19) .
O60 C62 C63 F64 99.1(18) .
O61 C62 C63 F66 17(3) .
O60 C62 C63 F66 -165(2) .
O5 Cu3 O80 C82 64.2(11) .
O100 Cu3 O80 C82 -109(2) .
N30 Cu3 O80 C82 -111.6(12) .
O110 Cu3 O80 C82 156.1(11) .
O5 Cu1 O81 C82 1.4(10) .
O70 Cu1 O81 C82 90.5(10) .
O60 Cu1 O81 C82 -98.5(10) .
N10 Cu1 O81 C82 179.6(10) .
Cu2 Cu1 O81 C82 5.9(11) .
Cu1 O81 C82 O80 -25(2) .
Cu1 O81 C82 C83 150.2(11) .
Cu3 O80 C82 O81 -11(2) .
Cu3 O80 C82 C83 173.4(11) .
O81 C82 C83 F86 98(3) .
O80 C82 C83 F86 -86(3) .
O81 C82 C83 F84 -25(3) .
O80 C82 C83 F84 151.4(18) .
O81 C82 C83 F89 -69(3) .
O80 C82 C83 F89 107(2) .
O81 C82 C83 F87 147(2) .
O80 C82 C83 F87 -37(3) .
O81 C82 C83 F88 61(2) .
O80 C82 C83 F88 -123.1(19) .
O81 C82 C83 F85 -142.9(16) .
O80 C82 C83 F85 33(2) .
F86 C83 F88 F89 122(4) .
F84 C83 F88 F89 0(2) .
F87 C83 F88 F89 133(3) .
F85 C83 F88 F89 101(4) .
C82 C83 F88 F89 -118(3) .
F86 C83 F89 F88 -51(3) .
F84 C83 F89 F88 0(4) .
F87 C83 F89 F88 -113(3) .
F85 C83 F89 F88 -142(2) .
C82 C83 F89 F88 111(3) .
O5 Cu3 O100 C102 37.1(12) .
O80 Cu3 O100 C102 -150(2) .
N30 Cu3 O100 C102 -147.0(13) .
O110 Cu3 O100 C102 -54.8(12) .
O5 Cu2 O101 C102 43.8(15) .
O90 Cu2 O101 C102 -137(2) .
N20 Cu2 O101 C102 -142.9(16) .
O71 Cu2 O101 C102 -49.5(15) .
Cu1 Cu2 O101 C102 9.8(16) .
Cu3 O100 C102 O101 -24(3) .
Cu3 O100 C102 C103 158.8(13) .
Cu2 O101 C102 O100 -26(3) .
Cu2 O101 C102 C103 151.2(14) .
O100 C102 C103 F106 108(3) .
O101 C102 C103 F106 -69(3) .
O100 C102 C103 F107 175(3) .
O101 C102 C103 F107 -3(5) .
O100 C102 C103 F104 -35(4) .
O101 C102 C103 F104 148(3) .
O100 C102 C103 F108 28(3) .
O101 C102 C103 F108 -149(3) .
O100 C102 C103 F109 -85(3) .
O101 C102 C103 F109 98(3) .
O100 C102 C103 F105 -142.4(19) .
O101 C102 C103 F105 40(3) .
O5 Cu3 O110 C112 -26.1(16) .
O80 Cu3 O110 C112 -118.2(16) .
O100 Cu3 O110 C112 72.1(16) .
N30 Cu3 O110 C112 154.5(16) .
N50 Cu4 O111 C112 93(2) .
O5 Cu4 O111 C112 -67.2(15) .
O61 Cu4 O111 C112 85(3) .
N40 Cu4 O111 C112 116.5(16) .
O91 Cu4 O111 C112 -159.3(15) .
Cu3 O110 C112 O111 46(3) .
Cu3 O110 C112 C113 -138.8(17) .
Cu4 O111 C112 O110 7(3) .
Cu4 O111 C112 C113 -168.2(17) .
O110 C112 C113 F115 -55(4) .
O111 C112 C113 F115 121(3) .
O110 C112 C113 F118 133(3) .
O111 C112 C113 F118 -52(4) .
O110 C112 C113 F116 64(3) .
O111 C112 C113 F116 -121(3) .
O110 C112 C113 F119 -106(3) .
O111 C112 C113 F119 69(3) .
O110 C112 C113 F114 -170(3) .
O111 C112 C113 F114 5(4) .
O110 C112 C113 F117 14(4) .
O111 C112 C113 F117 -171(3) .
O101 Cu2 O90 C92 -99(3) .
O5 Cu2 O90 C92 79.9(9) .
N20 Cu2 O90 C92 -93.3(10) .
O71 Cu2 O90 C92 173.5(9) .
Cu1 Cu2 O90 C92 110.8(9) .
N50 Cu4 O91 C92 -167.9(16) .
O5 Cu4 O91 C92 24.2(14) .
O61 Cu4 O91 C92 -73.1(14) .
O111 Cu4 O91 C92 117.2(14) .
N40 Cu4 O91 C92 -150.3(16) .
Cu4 O91 C92 O90 -37(2) .
Cu4 O91 C92 C93 144.5(11) .
Cu2 O90 C92 O91 -20(2) .
Cu2 O90 C92 C93 159.4(11) .
O91 C92 C93 F99 146(3) .
O90 C92 C93 F99 -33(4) .
O91 C92 C93 F94 96(2) .
O90 C92 C93 F94 -83(2) .
O91 C92 C93 F96 -26(3) .
O90 C92 C93 F96 155(2) .
O91 C92 C93 F97 -79(3) .
O90 C92 C93 F97 102(3) .
O91 C92 C93 F95 -153.6(19) .
O90 C92 C93 F95 27(2) .
O91 C92 C93 F98 53(2) .
O90 C92 C93 F98 -126(2) .
C122 C121 C122 C124 -2(3) 2
C121 C122 C124 C123 3(5) .
C124 C123 C124 C122 -2(2) 2
