#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339141.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_4339141
loop_
_publ_author_name
'Fedin, Matvey'
'Veber, Sergey'
'Gromov, Igor'
'Maryunina, Ksenia'
'Fokin, Sergey'
'Romanenko, Galina'
'Sagdeev, Renad'
'Ovcharenko, Victor'
'Bagryanskaya, Elena'
_publ_section_title
;
 Thermally induced spin transitions in nitroxide-copper(II)-nitroxide spin
 triads studied by EPR.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11405
_journal_page_last               11415
_journal_paper_doi               10.1021/ic7014385
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C23 H23 Cu F12 N4 O6'
_chemical_formula_weight         742.99
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 126.3230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.401(2)
_cell_length_b                   9.6628(6)
_cell_length_c                   25.7577(15)
_cell_measurement_temperature    220(2)
_cell_volume                     6096.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25515
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.833
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          5.856
_refine_ls_shift/su_mean         0.156
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0961P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                5769
_reflns_number_total             8764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014385-file002.cif
_cod_data_source_block           220
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339141
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.0000 0.0000 0.03717(13) Uani 1 2 d S
O1 O -0.05812(6) 0.06452(18) -0.08657(7) 0.0402(5) Uani 1 1 d .
C1 C -0.12879(12) 0.1969(4) -0.17141(13) 0.0605(10) Uani 1 1 d .
F1 F -0.1564(2) 0.3071(5) -0.1854(2) 0.097(2) Uani 0.50 1 d P
F2 F -0.16448(19) 0.0988(7) -0.1976(2) 0.112(3) Uani 0.50 1 d P
F3 F -0.10633(16) 0.1991(7) -0.20233(18) 0.0947(19) Uani 0.50 1 d P
F1A F -0.1052(3) 0.2523(11) -0.1926(3) 0.185(4) Uani 0.50 1 d P
F2A F -0.1540(3) 0.0871(6) -0.2017(2) 0.111(3) Uani 0.50 1 d P
F3A F -0.1650(3) 0.2881(9) -0.1835(3) 0.124(3) Uani 0.50 1 d P
C2 C -0.08571(9) 0.1720(3) -0.09876(11) 0.0404(7) Uani 1 1 d .
C3 C -0.08256(11) 0.2649(3) -0.05672(13) 0.0529(9) Uani 1 1 d .
H3A H -0.1037(9) 0.335(3) -0.0717(11) 0.048(8) Uiso 1 1 d .
C4 C -0.04406(10) 0.2520(3) 0.00981(11) 0.0409(7) Uani 1 1 d .
C5 C -0.04146(12) 0.3686(3) 0.05056(13) 0.0559(9) Uani 1 1 d .
F4 F -0.09199(12) 0.4091(4) 0.03152(18) 0.0539(11) Uani 0.50 1 d P
F5 F -0.01831(16) 0.3296(5) 0.11406(16) 0.0836(15) Uani 0.50 1 d P
F6 F -0.02280(14) 0.4840(4) 0.04160(17) 0.0546(12) Uani 0.50 1 d P
F4A F -0.0172(4) 0.3477(7) 0.1023(3) 0.187(3) Uani 0.50 1 d P
F5A F -0.0875(3) 0.4245(8) 0.0281(3) 0.144(3) Uani 0.50 1 d P
F6A F -0.0096(3) 0.4643(8) 0.0584(4) 0.174(3) Uani 0.50 1 d P
O2 O -0.01062(6) 0.15659(19) 0.04010(7) 0.0383(5) Uani 1 1 d .
Cu2 Cu 0.251789(10) 0.25266(3) -0.001288(11) 0.03423(10) Uani 1 1 d .
O3 O 0.24225(7) 0.1526(2) -0.07970(8) 0.0536(6) Uani 1 1 d .
C6 C 0.23470(14) -0.0272(4) -0.14372(15) 0.0820(12) Uani 1 1 d .
F7 F 0.21143(10) 0.0537(3) -0.19467(10) 0.1366(10) Uani 1 1 d .
F8 F 0.21477(10) -0.1519(3) -0.16457(10) 0.1276(9) Uani 1 1 d .
F9 F 0.28705(8) -0.0353(3) -0.11943(10) 0.1232(9) Uani 1 1 d .
C7 C 0.22786(11) 0.0300(4) -0.09405(13) 0.0549(9) Uani 1 1 d .
C8 C 0.20651(11) -0.0562(4) -0.07144(15) 0.0609(9) Uani 1 1 d .
H8A H 0.1990(9) -0.151(3) -0.0844(11) 0.056(9) Uiso 1 1 d .
C9 C 0.19979(10) -0.0139(3) -0.02500(14) 0.0505(9) Uani 1 1 d .
C10 C 0.17476(13) -0.1154(4) -0.00387(17) 0.0717(10) Uani 1 1 d .
F10 F 0.2074(2) -0.1129(6) 0.0655(2) 0.135(2) Uani 0.50 1 d P
F11 F 0.12970(15) -0.0878(5) -0.0200(3) 0.1085(17) Uani 0.50 1 d P
F12 F 0.18306(15) -0.2521(4) -0.0113(2) 0.0612(17) Uani 0.50 1 d P
F10A F 0.17694(19) -0.0843(6) 0.0418(2) 0.0984(15) Uani 0.50 1 d P
F11A F 0.11716(17) -0.1141(6) -0.0548(3) 0.110(2) Uani 0.50 1 d P
F12A F 0.1840(3) -0.2321(7) -0.0073(4) 0.146(3) Uani 0.50 1 d P
O4 O 0.21118(6) 0.1010(2) 0.00266(8) 0.0482(5) Uani 1 1 d .
O5 O 0.29210(6) 0.4044(2) -0.00623(8) 0.0464(5) Uani 1 1 d .
C11 C 0.32688(13) 0.6220(4) -0.00127(17) 0.0728(10) Uani 1 1 d .
F13 F 0.36642(13) 0.5803(4) 0.00094(19) 0.0719(12) Uani 0.50 1 d P
F14 F 0.28527(16) 0.6386(5) -0.06959(18) 0.0854(16) Uani 0.50 1 d P
F15 F 0.32927(17) 0.7535(5) 0.0165(2) 0.0696(17) Uani 0.50 1 d P
F13A F 0.38454(19) 0.6162(7) 0.0464(4) 0.170(3) Uani 0.50 1 d P
F14A F 0.3224(3) 0.5970(7) -0.0479(3) 0.175(2) Uani 0.50 1 d P
F15A F 0.3219(3) 0.7415(7) 0.0069(4) 0.146(3) Uani 0.50 1 d P
C12 C 0.30341(10) 0.5190(3) 0.02127(13) 0.0469(8) Uani 1 1 d .
C13 C 0.29753(11) 0.5624(3) 0.06837(14) 0.0536(9) Uani 1 1 d .
H13A H 0.3038(9) 0.660(3) 0.0826(12) 0.059(9) Uiso 1 1 d .
C14 C 0.27635(10) 0.4754(3) 0.09134(13) 0.0494(9) Uani 1 1 d .
C15 C 0.26877(13) 0.5351(4) 0.14048(15) 0.0737(11) Uani 1 1 d .
F16 F 0.28632(10) 0.4528(3) 0.18846(10) 0.1404(10) Uani 1 1 d .
F17 F 0.29089(9) 0.6569(3) 0.16280(11) 0.1349(9) Uani 1 1 d .
F18 F 0.21609(8) 0.5554(3) 0.11293(10) 0.1113(9) Uani 1 1 d .
O6 O 0.26270(7) 0.3524(2) 0.07781(8) 0.0518(6) Uani 1 1 d .
Cu3 Cu 0.5000 0.5000 0.0000 0.03682(13) Uani 1 2 d S
O7 O 0.43807(6) 0.5693(2) -0.08534(7) 0.0439(5) Uani 1 1 d .
C16 C 0.37644(14) 0.7249(4) -0.16582(15) 0.0688(11) Uani 1 1 d .
F19 F 0.35518(19) 0.8430(5) -0.1756(2) 0.0947(19) Uani 0.50 1 d P
F20 F 0.39947(17) 0.7188(7) -0.19547(18) 0.108(2) Uani 0.50 1 d P
F21 F 0.3366(2) 0.6376(7) -0.1939(3) 0.114(3) Uani 0.50 1 d P
F19A F 0.3802(4) 0.8522(8) -0.1764(3) 0.214(5) Uani 0.50 1 d P
F20A F 0.3714(3) 0.6438(8) -0.2040(2) 0.176(4) Uani 0.50 1 d P
F21A F 0.3282(2) 0.7215(12) -0.1796(3) 0.179(4) Uani 0.50 1 d P
C17 C 0.41868(10) 0.6880(3) -0.09475(12) 0.0442(8) Uani 1 1 d .
C18 C 0.43081(11) 0.7871(3) -0.04922(13) 0.0531(9) Uani 1 1 d .
H18A H 0.4119(9) 0.861(3) -0.0640(12) 0.056(9) Uiso 1 1 d .
C19 C 0.46818(10) 0.7637(3) 0.01660(12) 0.0439(7) Uani 1 1 d .
C20 C 0.47889(13) 0.8840(4) 0.06144(14) 0.0664(11) Uani 1 1 d .
F22 F 0.46655(17) 0.8543(6) 0.10067(18) 0.0869(16) Uani 0.50 1 d P
F23 F 0.53641(16) 0.8993(6) 0.1086(2) 0.0865(17) Uani 0.50 1 d P
F24 F 0.47194(15) 1.0084(4) 0.03563(19) 0.0575(11) Uani 0.50 1 d P
F22A F 0.4572(4) 0.9887(7) 0.0351(3) 0.199(4) Uani 0.50 1 d P
F23A F 0.5235(4) 0.8792(8) 0.1102(3) 0.192(5) Uani 0.50 1 d P
F24A F 0.4421(2) 0.8832(6) 0.0719(3) 0.1569(18) Uani 0.50 1 d P
O8 O 0.49504(6) 0.65614(19) 0.04482(7) 0.0396(5) Uani 1 1 d .
O9 O 0.18125(6) 0.3886(2) -0.05188(8) 0.0465(5) Uani 1 1 d .
N1 N 0.13449(8) 0.3641(2) -0.10665(9) 0.0443(6) Uani 1 1 d .
C21 C 0.11967(10) 0.4256(3) -0.16843(12) 0.0497(8) Uani 1 1 d .
C23 C 0.10690(13) 0.5772(4) -0.16672(15) 0.0622(10) Uani 1 1 d .
H23A H 0.1457(11) 0.621(3) -0.1243(14) 0.095(11) Uiso 1 1 d .
H23B H 0.0846(10) 0.591(3) -0.1572(12) 0.061(10) Uiso 1 1 d .
H23C H 0.1046(10) 0.621(3) -0.2000(12) 0.069(10) Uiso 1 1 d .
C22 C 0.16655(11) 0.4113(4) -0.17351(13) 0.0606(10) Uani 1 1 d .
H22A H 0.1997(10) 0.464(3) -0.1456(12) 0.072(10) Uiso 1 1 d .
H22B H 0.1582(9) 0.449(3) -0.2104(11) 0.056(9) Uiso 1 1 d .
H22C H 0.1889(13) 0.306(4) -0.1644(16) 0.119(14) Uiso 1 1 d .
C24 C 0.06866(10) 0.3375(3) -0.21746(12) 0.0488(8) Uani 1 1 d .
C25 C 0.02435(14) 0.4095(4) -0.27905(15) 0.0703(12) Uani 1 1 d .
H25A H -0.0060(11) 0.360(3) -0.3060(14) 0.084(11) Uiso 1 1 d .
H25B H 0.181(6) 0.62(2) -0.362(7) 1.09(18) Uiso 1 1 d .
H25C H 0.0181(9) 0.476(3) -0.2730(11) 0.037(8) Uiso 1 1 d .
C26 C 0.08322(13) 0.2007(4) -0.23338(15) 0.0643(10) Uani 1 1 d .
H26A H 0.0566(9) 0.151(3) -0.2500(12) 0.051(9) Uiso 1 1 d .
H26B H 0.1183(11) 0.160(3) -0.1911(13) 0.087(11) Uiso 1 1 d .
H26C H 0.1050(14) 0.243(5) -0.2629(18) 0.155(18) Uiso 1 1 d .
N2 N 0.04969(8) 0.3024(3) -0.17645(10) 0.0480(6) Uani 1 1 d .
O10 O 0.00164(8) 0.2571(2) -0.20032(9) 0.0649(7) Uani 1 1 d .
C27 C 0.09127(10) 0.3063(3) -0.11309(12) 0.0417(7) Uani 1 1 d .
C28 C 0.08991(10) 0.2547(3) -0.06175(12) 0.0420(7) Uani 1 1 d .
C29 C 0.04913(10) 0.1776(3) -0.06499(13) 0.0474(8) Uani 1 1 d .
H29A H 0.0220(7) 0.158(2) -0.0959(9) 0.017(6) Uiso 1 1 d .
N3 N 0.06272(8) 0.1427(2) -0.00850(10) 0.0461(6) Uani 1 1 d .
N4 N 0.11356(8) 0.1972(3) 0.03361(10) 0.0459(6) Uani 1 1 d .
C30 C 0.14641(11) 0.1703(4) 0.10354(12) 0.0660(10) Uani 1 1 d .
H30A H 0.1831 0.2042 0.1230 0.041(7) Uiso 1 1 calc R
H30B H 0.1489 0.0709 0.1099 0.156(19) Uiso 1 1 calc R
C31 C 0.12670(14) 0.2314(4) 0.13883(16) 0.0853(13) Uani 1 1 d .
H31A H 0.0907 0.1955 0.1216 0.23(2) Uiso 1 1 calc R
H31B H 0.1510 0.2056 0.1839 0.24(3) Uiso 1 1 calc R
C32 C 0.12430(17) 0.3836(4) 0.1329(2) 0.1156(16) Uani 1 1 d .
H32A H 0.1109 0.4218 0.1556 0.27(3) Uiso 1 1 calc R
H32B H 0.1002 0.4089 0.0883 0.21(2) Uiso 1 1 calc R
H32C H 0.1602 0.4191 0.1511 0.63(9) Uiso 1 1 calc R
C33 C 0.13096(10) 0.2659(3) 0.00358(12) 0.0419(7) Uani 1 1 d .
H33A H 0.1671(8) 0.313(2) 0.0301(9) 0.034(7) Uiso 1 1 d .
O11 O 0.32134(7) 0.1143(2) 0.05238(8) 0.0473(5) Uani 1 1 d .
N5 N 0.36665(8) 0.1426(2) 0.10818(9) 0.0453(6) Uani 1 1 d .
C34 C 0.38007(11) 0.0810(3) 0.16946(12) 0.0511(8) Uani 1 1 d .
C35 C 0.39537(14) -0.0690(4) 0.16906(15) 0.0636(10) Uani 1 1 d .
H35A H 0.3561(12) -0.108(4) 0.1244(15) 0.103(12) Uiso 1 1 d .
H35B H 0.3969(11) -0.121(3) 0.1988(13) 0.074(11) Uiso 1 1 d .
H35C H 0.4173(12) -0.083(4) 0.1592(14) 0.085(12) Uiso 1 1 d .
C36 C 0.33086(12) 0.0887(4) 0.17053(14) 0.0637(10) Uani 1 1 d .
H36A H 0.2970(14) 0.038(5) 0.1422(17) 0.128(15) Uiso 1 1 d .
H36B H 0.3128(11) 0.195(4) 0.1628(14) 0.083(11) Uiso 1 1 d .
H36C H 0.3375(10) 0.055(3) 0.2038(12) 0.053(9) Uiso 1 1 d .
C37 C 0.42867(11) 0.1736(3) 0.21881(12) 0.0510(8) Uani 1 1 d .
C38 C 0.41209(14) 0.3089(4) 0.23288(15) 0.0650(10) Uani 1 1 d .
H38A H 0.4421(11) 0.370(3) 0.2534(14) 0.080(11) Uiso 1 1 d .
H38B H 0.3904(13) 0.291(4) 0.2540(16) 0.105(13) Uiso 1 1 d .
H38C H 0.3763(11) 0.348(3) 0.1902(13) 0.073(10) Uiso 1 1 d .
C39 C 0.47318(15) 0.1027(4) 0.28156(15) 0.0693(12) Uani 1 1 d .
H39A H 0.5047(11) 0.152(3) 0.3093(13) 0.071(10) Uiso 1 1 d .
H39B H 0.4832(9) 0.039(3) 0.2761(11) 0.035(9) Uiso 1 1 d .
H39C H 0.366(7) 0.03(2) 0.254(7) 1.7(2) Uiso 1 1 d .
N6 N 0.44957(9) 0.2118(3) 0.18051(10) 0.0490(7) Uani 1 1 d .
O12 O 0.49736(8) 0.2614(2) 0.20588(9) 0.0661(7) Uani 1 1 d .
C40 C 0.40969(10) 0.2032(3) 0.11664(11) 0.0412(7) Uani 1 1 d .
C41 C 0.41349(10) 0.2510(3) 0.06661(12) 0.0386(7) Uani 1 1 d .
C42 C 0.45437(10) 0.3319(3) 0.07172(12) 0.0422(8) Uani 1 1 d .
H42A H 0.4796(9) 0.372(3) 0.1059(11) 0.043(8) Uiso 1 1 d .
N7 N 0.44377(8) 0.3537(2) 0.01502(9) 0.0427(6) Uani 1 1 d .
N8 N 0.39663(8) 0.2847(3) -0.02729(9) 0.0440(6) Uani 1 1 d .
C43 C 0.37169(11) 0.2803(4) -0.09737(12) 0.0624(10) Uani 1 1 d .
H43A H 0.3959 0.3256 -0.1049 0.044(8) Uiso 1 1 calc R
H43B H 0.3677 0.1846 -0.1109 0.105(14) Uiso 1 1 calc R
C44 C 0.31855(13) 0.3476(6) -0.13598(14) 0.0964(15) Uani 1 1 d .
H44A H 0.3230 0.4461 -0.1271 0.29(4) Uiso 1 1 calc R
H44B H 0.2956 0.3108 -0.1246 0.108(13) Uiso 1 1 calc R
C45 C 0.29031(16) 0.3230(6) -0.20968(15) 0.134(2) Uani 1 1 d .
H45B H 0.2556 0.3693 -0.2345 0.20(3) Uiso 1 1 calc R
H45C H 0.2850 0.2256 -0.2187 0.59(8) Uiso 1 1 calc R
H45D H 0.3131 0.3591 -0.2209 0.111(15) Uiso 1 1 calc R
C46 C 0.37700(10) 0.2228(3) 0.00134(12) 0.0418(7) Uani 1 1 d .
H46A H 0.3417(8) 0.172(3) -0.0236(10) 0.038(7) Uiso 1 1 d .
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
O1 Cu1 O1 180.00(19) 3 .
O1 Cu1 O2 92.02(7) 3 3
O1 Cu1 O2 87.98(7) . 3
O1 Cu1 O2 87.98(7) 3 .
O1 Cu1 O2 92.02(7) . .
O2 Cu1 O2 180.00(9) 3 .
O1 Cu1 N3 93.20(7) 3 .
O1 Cu1 N3 86.80(7) . .
O2 Cu1 N3 90.43(7) 3 .
O2 Cu1 N3 89.57(7) . .
O1 Cu1 N3 86.80(7) 3 3
O1 Cu1 N3 93.20(7) . 3
O2 Cu1 N3 89.57(7) 3 3
O2 Cu1 N3 90.42(7) . 3
N3 Cu1 N3 180.00(9) . 3
C2 O1 Cu1 124.70(16) . .
F1A C1 F2A 112.6(6) . .
F1A C1 F1 88.3(6) . .
F2A C1 F1 118.0(4) . .
F1A C1 F2 127.6(6) . .
F2A C1 F2 18.3(6) . .
F1 C1 F2 105.0(4) . .
F1A C1 F3A 103.2(7) . .
F2A C1 F3A 107.7(5) . .
F1 C1 F3A 15.4(6) . .
F2 C1 F3A 92.5(5) . .
F1A C1 F3 25.1(6) . .
F2A C1 F3 89.0(5) . .
F1 C1 F3 107.8(5) . .
F2 C1 F3 105.8(5) . .
F3A C1 F3 120.8(5) . .
F1A C1 C2 107.6(4) . .
F2A C1 C2 112.7(4) . .
F1 C1 C2 114.8(3) . .
F2 C1 C2 111.5(4) . .
F3A C1 C2 112.8(4) . .
F3 C1 C2 111.3(3) . .
C1 F1 F1A 45.4(4) . .
F1A F3 C1 70.4(12) . .
F3 F1A C1 84.5(14) . .
F3 F1A F1 119.8(14) . .
C1 F1A F1 46.3(4) . .
O1 C2 C3 128.6(2) . .
O1 C2 C1 113.3(2) . .
C3 C2 C1 118.1(2) . .
C2 C3 C4 121.9(3) . .
O2 C4 C3 128.0(3) . .
O2 C4 C5 115.4(2) . .
C3 C4 C5 116.6(2) . .
F4A C5 F5A 113.4(7) . .
F4A C5 F6A 92.3(6) . .
F5A C5 F6A 107.1(6) . .
F4A C5 F6 108.4(5) . .
F5A C5 F6 91.9(5) . .
F6A C5 F6 18.5(4) . .
F4A C5 F4 107.1(6) . .
F5A C5 F4 10.2(5) . .
F6A C5 F4 116.1(5) . .
F6 C5 F4 101.7(3) . .
F4A C5 F5 9.8(6) . .
F5A C5 F5 107.5(5) . .
F6A C5 F5 101.8(4) . .
F6 C5 F5 117.3(3) . .
F4 C5 F5 100.2(4) . .
F4A C5 C4 115.4(5) . .
F5A C5 C4 114.2(4) . .
F6A C5 C4 112.1(5) . .
F6 C5 C4 110.9(3) . .
F4 C5 C4 112.3(3) . .
F5 C5 C4 113.3(3) . .
C4 O2 Cu1 124.62(16) . .
O4 Cu2 O5 179.39(7) . .
O4 Cu2 O3 88.47(8) . .
O5 Cu2 O3 90.99(8) . .
O4 Cu2 O6 92.03(8) . .
O5 Cu2 O6 88.51(8) . .
O3 Cu2 O6 179.06(6) . .
O4 Cu2 O11 84.96(7) . .
O5 Cu2 O11 95.25(7) . .
O3 Cu2 O11 81.73(7) . .
O6 Cu2 O11 97.52(7) . .
O4 Cu2 O9 93.15(7) . .
O5 Cu2 O9 86.67(7) . .
O3 Cu2 O9 100.18(7) . .
O6 Cu2 O9 80.58(7) . .
O11 Cu2 O9 177.28(6) . .
C7 O3 Cu2 123.4(2) . .
F8 C6 F9 105.9(3) . .
F8 C6 F7 107.0(3) . .
F9 C6 F7 107.0(3) . .
F8 C6 C7 114.8(3) . .
F9 C6 C7 110.5(3) . .
F7 C6 C7 111.3(3) . .
O3 C7 C8 128.4(3) . .
O3 C7 C6 113.5(3) . .
C8 C7 C6 118.1(3) . .
C7 C8 C9 122.2(3) . .
O4 C9 C8 128.2(3) . .
O4 C9 C10 113.3(3) . .
C8 C9 C10 118.5(3) . .
F10A C10 F12A 116.4(6) . .
F10A C10 F11 70.5(4) . .
F12A C10 F11 117.4(5) . .
F10A C10 F12 118.4(5) . .
F12A C10 F12 3.1(5) . .
F11 C10 F12 115.4(4) . .
F10A C10 F10 33.6(4) . .
F12A C10 F10 95.1(5) . .
F11 C10 F10 103.4(5) . .
F12 C10 F10 98.0(4) . .
F10A C10 F11A 103.1(5) . .
F12A C10 F11A 99.0(5) . .
F11 C10 F11A 32.8(4) . .
F12 C10 F11A 96.1(3) . .
F10 C10 F11A 134.7(5) . .
F10A C10 C9 116.6(4) . .
F12A C10 C9 113.4(5) . .
F11 C10 C9 116.2(4) . .
F12 C10 C9 113.3(4) . .
F10 C10 C9 108.0(3) . .
F11A C10 C9 105.4(3) . .
F10A F10 C10 54.6(5) . .
F11A F11 C10 90.3(7) . .
F11A F11 F10A 143.4(8) . .
C10 F11 F10A 53.8(3) . .
F10 F10A C10 91.7(8) . .
F10 F10A F11 145.2(9) . .
C10 F10A F11 55.6(3) . .
F11 F11A C10 56.8(5) . .
C9 O4 Cu2 127.2(2) . .
C12 O5 Cu2 126.8(2) . .
F14A C11 F15A 115.8(7) . .
F14A C11 F13 59.3(4) . .
F15A C11 F13 121.7(6) . .
F14A C11 F15 120.3(5) . .
F15A C11 F15 9.0(5) . .
F13 C11 F15 116.1(4) . .
F14A C11 F13A 102.4(6) . .
F15A C11 F13A 96.0(5) . .
F13 C11 F13A 44.1(4) . .
F15 C11 F13A 87.3(4) . .
F14A C11 F14 43.6(4) . .
F15A C11 F14 89.8(5) . .
F13 C11 F14 102.6(4) . .
F15 C11 F14 98.2(3) . .
F13A C11 F14 142.8(5) . .
F14A C11 C12 117.9(4) . .
F15A C11 C12 115.2(6) . .
F13 C11 C12 115.5(3) . .
F15 C11 C12 115.6(4) . .
F13A C11 C12 105.1(4) . .
F14 C11 C12 105.5(3) . .
F13A F13 F14A 132.7(7) . .
F13A F13 C11 77.9(5) . .
F14A F13 C11 56.8(4) . .
F14A F14 C11 52.5(4) . .
F13 F13A C11 58.0(4) . .
F14 F14A C11 83.9(6) . .
F14 F14A F13 146.9(9) . .
C11 F14A F13 63.9(4) . .
O5 C12 C13 128.9(3) . .
O5 C12 C11 113.4(3) . .
C13 C12 C11 117.8(3) . .
C14 C13 C12 121.4(3) . .
O6 C14 C13 128.6(3) . .
O6 C14 C15 113.9(3) . .
C13 C14 C15 117.4(3) . .
F16 C15 F17 108.7(3) . .
F16 C15 F18 106.7(3) . .
F17 C15 F18 104.2(3) . .
F16 C15 C14 112.4(3) . .
F17 C15 C14 114.4(3) . .
F18 C15 C14 109.8(2) . .
C14 O6 Cu2 123.3(2) . .
O8 Cu3 O8 180.00(10) . 3_665
O8 Cu3 O7 87.75(7) . 3_665
O8 Cu3 O7 92.25(7) 3_665 3_665
O8 Cu3 O7 92.25(7) . .
O8 Cu3 O7 87.75(7) 3_665 .
O7 Cu3 O7 180.0(2) 3_665 .
O8 Cu3 N7 92.73(8) . .
O8 Cu3 N7 87.27(8) 3_665 .
O7 Cu3 N7 85.54(7) 3_665 .
O7 Cu3 N7 94.46(7) . .
O8 Cu3 N7 87.27(8) . 3_665
O8 Cu3 N7 92.73(8) 3_665 3_665
O7 Cu3 N7 94.46(7) 3_665 3_665
O7 Cu3 N7 85.54(7) . 3_665
N7 Cu3 N7 180.00(13) . 3_665
C17 O7 Cu3 123.81(16) . .
F20A C16 F19A 116.1(7) . .
F20A C16 F19 128.9(4) . .
F19A C16 F19 35.6(6) . .
F20A C16 F21A 100.8(6) . .
F19A C16 F21A 101.2(7) . .
F19 C16 F21A 66.6(6) . .
F20A C16 F21 59.3(5) . .
F19A C16 F21 132.9(5) . .
F19 C16 F21 106.2(5) . .
F21A C16 F21 44.9(5) . .
F20A C16 F20 48.8(6) . .
F19A C16 F20 76.9(6) . .
F19 C16 F20 108.2(5) . .
F21A C16 F20 138.9(4) . .
F21 C16 F20 107.0(5) . .
F20A C16 C17 116.1(4) . .
F19A C16 C17 111.2(4) . .
F19 C16 C17 114.7(4) . .
F21A C16 C17 109.6(5) . .
F21 C16 C17 111.3(4) . .
F20 C16 C17 109.1(3) . .
F19A F19 C16 73.5(8) . .
F19A F19 F21A 129.3(10) . .
C16 F19 F21A 57.6(4) . .
F20A F20 C16 59.9(5) . .
F20A F20 F19A 102.8(7) . .
C16 F20 F19A 50.7(4) . .
F21A F21 F20A 119.0(10) . .
F21A F21 C16 67.5(7) . .
F20A F21 C16 56.5(4) . .
F19 F19A C16 70.9(8) . .
F19 F19A F20 117.1(9) . .
C16 F19A F20 52.3(4) . .
F20 F20A C16 71.3(6) . .
F20 F20A F21 133.6(9) . .
C16 F20A F21 64.2(5) . .
F21 F21A C16 67.6(6) . .
F21 F21A F19 116.6(9) . .
C16 F21A F19 55.8(5) . .
O7 C17 C18 127.9(2) . .
O7 C17 C16 114.3(3) . .
C18 C17 C16 117.8(3) . .
C17 C18 C19 122.4(3) . .
O8 C19 C18 128.5(3) . .
O8 C19 C20 114.7(2) . .
C18 C19 C20 116.8(3) . .
F22A C20 F23A 122.9(6) . .
F22A C20 F24A 82.3(6) . .
F23A C20 F24A 111.5(7) . .
F22A C20 F22 108.4(6) . .
F23A C20 F22 81.0(6) . .
F24A C20 F22 32.5(3) . .
F22A C20 F24 21.0(6) . .
F23A C20 F24 108.0(5) . .
F24A C20 F24 102.0(4) . .
F22 C20 F24 123.7(4) . .
F22A C20 F23 112.8(6) . .
F23A C20 F23 17.3(7) . .
F24A C20 F23 126.6(4) . .
F22 C20 F23 97.6(3) . .
F24 C20 F23 94.8(4) . .
F22A C20 C19 114.9(4) . .
F23A C20 C19 111.7(5) . .
F24A C20 C19 109.1(4) . .
F22 C20 C19 112.8(4) . .
F24 C20 C19 114.2(3) . .
F23 C20 C19 109.1(3) . .
F24A F22 C20 73.4(7) . .
F24A F22 F23A 117.0(9) . .
C20 F22 F23A 46.4(3) . .
C20 F22A F24A 51.9(4) . .
C20 F23A F22 52.7(5) . .
F22 F24A C20 74.1(7) . .
F22 F24A F22A 111.3(9) . .
C20 F24A F22A 45.8(4) . .
C19 O8 Cu3 123.22(16) . .
N1 O9 Cu2 126.69(16) . .
O9 N1 C27 124.7(2) . .
O9 N1 C21 121.9(2) . .
C27 N1 C21 112.2(2) . .
N1 C21 C22 110.5(2) . .
N1 C21 C23 105.8(2) . .
C22 C21 C23 111.1(3) . .
N1 C21 C24 100.0(2) . .
C22 C21 C24 114.7(3) . .
C23 C21 C24 113.7(2) . .
N2 C24 C26 106.6(3) . .
N2 C24 C25 111.4(3) . .
C26 C24 C25 109.7(3) . .
N2 C24 C21 99.5(2) . .
C26 C24 C21 112.7(2) . .
C25 C24 C21 116.2(3) . .
O10 N2 C27 125.1(2) . .
O10 N2 C24 122.7(2) . .
C27 N2 C24 111.6(2) . .
N1 C27 N2 107.9(2) . .
N1 C27 C28 126.1(2) . .
N2 C27 C28 125.9(2) . .
C33 C28 C29 104.0(2) . .
C33 C28 C27 126.6(2) . .
C29 C28 C27 129.4(2) . .
N3 C29 C28 112.7(2) . .
C29 N3 N4 104.4(2) . .
C29 N3 Cu1 119.65(17) . .
N4 N3 Cu1 135.86(16) . .
C33 N4 N3 112.4(2) . .
C33 N4 C30 125.3(2) . .
N3 N4 C30 122.1(2) . .
N4 C30 C31 116.9(3) . .
C32 C31 C30 110.4(4) . .
N4 C33 C28 106.4(2) . .
N5 O11 Cu2 124.66(17) . .
O11 N5 C40 124.7(2) . .
O11 N5 C34 122.0(2) . .
C40 N5 C34 112.0(2) . .
N5 C34 C36 110.1(2) . .
N5 C34 C35 105.3(2) . .
C36 C34 C35 110.8(3) . .
N5 C34 C37 99.7(2) . .
C36 C34 C37 115.5(3) . .
C35 C34 C37 114.3(2) . .
N6 C37 C38 106.0(3) . .
N6 C37 C39 110.6(3) . .
C38 C37 C39 110.2(3) . .
N6 C37 C34 99.9(2) . .
C38 C37 C34 113.9(3) . .
C39 C37 C34 115.4(3) . .
O12 N6 C40 125.0(3) . .
O12 N6 C37 123.3(2) . .
C40 N6 C37 111.2(2) . .
N5 C40 N6 108.3(2) . .
N5 C40 C41 126.1(2) . .
N6 C40 C41 125.6(2) . .
C46 C41 C42 104.5(2) . .
C46 C41 C40 126.4(2) . .
C42 C41 C40 129.1(2) . .
N7 C42 C41 111.3(2) . .
C42 N7 N8 105.2(2) . .
C42 N7 Cu3 122.72(17) . .
N8 N7 Cu3 132.05(16) . .
C46 N8 N7 112.5(2) . .
C46 N8 C43 125.8(2) . .
N7 N8 C43 121.7(2) . .
C44 C43 N8 112.2(3) . .
C43 C44 C45 110.4(4) . .
N8 C46 C41 106.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9533(14) 3
Cu1 O1 1.9533(14) .
Cu1 O2 1.9637(17) 3
Cu1 O2 1.9637(17) .
Cu1 N3 2.466(2) .
Cu1 N3 2.466(2) 3
O1 C2 1.253(3) .
C1 F1A 1.250(9) .
C1 F2A 1.269(7) .
C1 F1 1.269(6) .
C1 F2 1.290(6) .
C1 F3A 1.296(8) .
C1 F3 1.321(7) .
C1 C2 1.540(3) .
F1 F1A 1.755(11) .
F3 F1A 0.564(13) .
C2 C3 1.365(4) .
C3 C4 1.395(3) .
C4 O2 1.246(3) .
C4 C5 1.510(4) .
C5 F4A 1.094(6) .
C5 F5A 1.275(7) .
C5 F6A 1.265(8) .
C5 F6 1.332(5) .
C5 F4 1.364(5) .
C5 F5 1.396(5) .
Cu2 O4 1.9573(19) .
Cu2 O5 1.9628(19) .
Cu2 O3 2.098(2) .
Cu2 O6 2.095(2) .
Cu2 O11 2.1697(18) .
Cu2 O9 2.1708(18) .
O3 C7 1.241(4) .
C6 F8 1.312(4) .
C6 F9 1.323(4) .
C6 F7 1.317(4) .
C6 C7 1.517(5) .
C7 C8 1.379(5) .
C8 C9 1.389(5) .
C9 O4 1.252(3) .
C9 C10 1.526(5) .
C10 F10A 1.177(6) .
C10 F12A 1.178(8) .
C10 F11 1.203(5) .
C10 F12 1.380(6) .
C10 F10 1.442(6) .
C10 F11A 1.437(5) .
F10 F10A 0.799(7) .
F11 F11A 0.779(9) .
F11 F10A 1.374(6) .
O5 C12 1.248(3) .
C11 F14A 1.153(7) .
C11 F15A 1.199(8) .
C11 F13 1.237(5) .
C11 F15 1.338(6) .
C11 F13A 1.426(6) .
C11 F14 1.444(5) .
C11 C12 1.526(5) .
F13 F13A 1.015(9) .
F13 F14A 1.185(7) .
F14 F14A 1.001(8) .
C12 C13 1.391(4) .
C13 C14 1.386(4) .
C14 O6 1.239(4) .
C14 C15 1.528(5) .
C15 F16 1.290(4) .
C15 F17 1.307(4) .
C15 F18 1.327(4) .
Cu3 O8 1.9590(18) .
Cu3 O8 1.9590(18) 3_665
Cu3 O7 1.9805(15) 3_665
Cu3 O7 1.9805(15) .
Cu3 N7 2.420(2) .
Cu3 N7 2.420(2) 3_665
O7 C17 1.246(3) .
C16 F20A 1.195(7) .
C16 F19A 1.279(8) .
C16 F19 1.261(6) .
C16 F21A 1.288(8) .
C16 F21 1.290(6) .
C16 F20 1.308(6) .
C16 C17 1.531(4) .
F19 F19A 0.777(13) .
F19 F21A 1.399(12) .
F20 F20A 1.039(11) .
F20 F19A 1.609(11) .
F21 F21A 0.985(10) .
F21 F20A 1.232(11) .
C17 C18 1.384(4) .
C18 C19 1.391(4) .
C19 O8 1.254(3) .
C19 C20 1.531(4) .
C20 F22A 1.179(7) .
C20 F23A 1.184(7) .
C20 F24A 1.296(7) .
C20 F22 1.301(6) .
C20 F24 1.329(5) .
C20 F23 1.428(5) .
F22 F24A 0.727(7) .
F22 F23A 1.616(12) .
F22A F24A 1.631(10) .
O9 N1 1.300(2) .
N1 C27 1.345(3) .
N1 C21 1.496(3) .
C21 C22 1.513(4) .
C21 C23 1.523(5) .
C21 C24 1.551(4) .
C24 N2 1.512(4) .
C24 C26 1.525(5) .
C24 C25 1.511(4) .
N2 O10 1.281(3) .
N2 C27 1.348(3) .
C27 C28 1.436(4) .
C28 C33 1.383(3) .
C28 C29 1.406(4) .
C29 N3 1.300(4) .
N3 N4 1.363(3) .
N4 C33 1.343(4) .
N4 C30 1.476(3) .
C30 C31 1.476(5) .
C31 C32 1.476(5) .
O11 N5 1.301(2) .
N5 C40 1.329(3) .
N5 C34 1.500(3) .
C34 C36 1.514(4) .
C34 C35 1.524(5) .
C34 C37 1.541(4) .
C37 N6 1.502(4) .
C37 C38 1.520(5) .
C37 C39 1.524(4) .
N6 O12 1.282(3) .
N6 C40 1.349(3) .
C40 C41 1.437(4) .
C41 C46 1.386(3) .
C41 C42 1.406(4) .
C42 N7 1.313(3) .
N7 N8 1.355(3) .
N8 C46 1.334(4) .
N8 C43 1.488(3) .
C43 C44 1.455(4) .
C44 C45 1.571(4) .
