#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339136.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_4339136
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                 126.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.114(6)
_cell_length_b                   9.6665(19)
_cell_length_c                   25.594(5)
_cell_measurement_temperature    175(2)
_cell_volume                     5965(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0417
_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            24987
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          5.129
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1024P)²+0.6452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                6569
_reflns_number_total             8593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014385-file002.cif
_cod_data_source_block           175a
_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_cell_volume        5965(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339136
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 0.02401(19) Uani 1 2 d S
O1 O -0.05860(9) 0.0641(2) -0.08815(10) 0.0253(5) Uani 1 1 d .
C1 C -0.13058(16) 0.1956(4) -0.17363(17) 0.0341(9) Uani 1 1 d .
F1 F -0.16395(12) 0.2987(3) -0.18831(11) 0.0756(9) Uani 1 1 d .
F2 F -0.16237(11) 0.0845(3) -0.20383(11) 0.0702(8) Uani 1 1 d .
F3 F -0.10642(12) 0.2152(4) -0.20189(12) 0.0893(11) Uani 1 1 d .
C2 C -0.08797(14) 0.1700(4) -0.10100(16) 0.0258(8) Uani 1 1 d .
C3 C -0.08546(17) 0.2612(4) -0.05866(18) 0.0339(9) Uani 1 1 d .
H3A H -0.1095(14) 0.325(4) -0.0752(16) 0.028(10) Uiso 1 1 d .
C4 C -0.04625(14) 0.2495(3) 0.00894(16) 0.0263(8) Uani 1 1 d .
C5 C -0.04339(15) 0.3678(4) 0.05024(17) 0.0337(9) Uani 1 1 d .
F4 F -0.09403(9) 0.4107(2) 0.02886(11) 0.0546(7) Uani 1 1 d .
F5 F -0.01705(13) 0.3355(3) 0.11133(11) 0.0757(9) Uani 1 1 d .
F6 F -0.01937(11) 0.4774(3) 0.04570(14) 0.0625(7) Uani 1 1 d .
O2 O -0.01175(9) 0.1558(2) 0.03994(10) 0.0258(5) Uani 1 1 d .
Cu2 Cu 0.251927(14) 0.25527(4) -0.001246(16) 0.02342(17) Uani 1 1 d .
O3 O 0.24162(10) 0.1515(3) -0.08401(12) 0.0395(7) Uani 1 1 d .
C6 C 0.2364(2) -0.0319(5) -0.1459(2) 0.0590(13) Uani 1 1 d .
F7 F 0.21066(16) 0.0465(4) -0.19977(14) 0.1035(12) Uani 1 1 d .
F8 F 0.21766(15) -0.1590(3) -0.16487(15) 0.0878(10) Uani 1 1 d .
F9 F 0.28896(13) -0.0331(4) -0.12108(16) 0.0897(10) Uani 1 1 d .
C7 C 0.22774(15) 0.0296(4) -0.09754(18) 0.0388(9) Uani 1 1 d .
C8 C 0.20676(17) -0.0571(5) -0.0735(2) 0.0429(10) Uani 1 1 d .
H8A H 0.1987(15) -0.147(4) -0.0882(17) 0.037(11) Uiso 1 1 d .
C9 C 0.19865(15) -0.0127(4) -0.02851(19) 0.0351(9) Uani 1 1 d .
C10 C 0.17378(18) -0.1143(4) -0.0072(2) 0.0471(11) Uani 1 1 d .
F10 F 0.18979(19) -0.0930(4) 0.0517(2) 0.1186(15) Uani 1 1 d .
F11 F 0.11999(14) -0.1012(3) -0.0432(2) 0.1179(15) Uani 1 1 d .
F12 F 0.18410(12) -0.2442(2) -0.01096(15) 0.0639(8) Uani 1 1 d .
O4 O 0.20846(10) 0.1035(3) -0.00206(13) 0.0370(6) Uani 1 1 d .
O5 O 0.29487(10) 0.4064(3) -0.00259(12) 0.0347(6) Uani 1 1 d .
C11 C 0.32850(19) 0.6240(4) 0.0006(2) 0.0475(11) Uani 1 1 d .
F13 F 0.37192(16) 0.5857(3) 0.0101(3) 0.1350(19) Uani 1 1 d .
F14 F 0.29357(19) 0.6341(4) -0.06536(18) 0.1238(15) Uani 1 1 d .
F15 F 0.33065(14) 0.7523(3) 0.01748(16) 0.0750(9) Uani 1 1 d .
C12 C 0.30504(14) 0.5231(4) 0.02367(18) 0.0328(9) Uani 1 1 d .
C13 C 0.29844(16) 0.5681(4) 0.06974(19) 0.0378(9) Uani 1 1 d .
H13A H 0.3034(14) 0.661(4) 0.0811(17) 0.030(10) Uiso 1 1 d .
C14 C 0.27752(15) 0.4833(4) 0.09467(18) 0.0359(9) Uani 1 1 d .
C15 C 0.26804(19) 0.5487(5) 0.1415(2) 0.0523(12) Uani 1 1 d .
F16 F 0.28720(16) 0.4699(4) 0.19292(15) 0.1040(12) Uani 1 1 d .
F17 F 0.28967(15) 0.6725(3) 0.16251(16) 0.0908(11) Uani 1 1 d .
F18 F 0.21446(12) 0.5627(4) 0.11258(14) 0.0816(9) Uani 1 1 d .
O6 O 0.26480(10) 0.3603(3) 0.08286(12) 0.0397(7) Uani 1 1 d .
Cu3 Cu 0.5000 0.5000 0.0000 0.02555(19) Uani 1 2 d S
O7 O 0.43635(9) 0.5675(3) -0.08595(11) 0.0304(6) Uani 1 1 d .
C16 C 0.37485(18) 0.7244(5) -0.1670(2) 0.0457(11) Uani 1 1 d .
F19 F 0.35879(17) 0.8490(3) -0.17832(13) 0.1240(16) Uani 1 1 d .
F20 F 0.39124(19) 0.6949(6) -0.20092(15) 0.160(2) Uani 1 1 d .
F21 F 0.33065(18) 0.6550(6) -0.19329(19) 0.191(3) Uani 1 1 d .
C17 C 0.41753(14) 0.6873(4) -0.09546(16) 0.0306(8) Uani 1 1 d .
C18 C 0.43106(16) 0.7882(4) -0.04998(18) 0.0367(9) Uani 1 1 d .
H18A H 0.4183(13) 0.873(4) -0.0593(15) 0.023(9) Uiso 1 1 d .
C19 C 0.46878(14) 0.7653(4) 0.01647(16) 0.0282(8) Uani 1 1 d .
C20 C 0.48119(18) 0.8852(4) 0.06171(19) 0.0423(10) Uani 1 1 d .
F22 F 0.45977(14) 0.8671(3) 0.09288(15) 0.0888(11) Uani 1 1 d .
F23 F 0.53592(11) 0.8973(3) 0.10851(13) 0.0761(8) Uani 1 1 d .
F24 F 0.46639(13) 1.0063(3) 0.03309(13) 0.0710(8) Uani 1 1 d .
O8 O 0.49523(9) 0.6572(2) 0.04524(11) 0.0279(6) Uani 1 1 d .
O9 O 0.18378(10) 0.3889(2) -0.04925(11) 0.0304(6) Uani 1 1 d .
N1 N 0.13624(12) 0.3638(3) -0.10468(13) 0.0301(7) Uani 1 1 d .
C21 C 0.12048(16) 0.4268(4) -0.16715(17) 0.0329(9) Uani 1 1 d .
C23 C 0.1077(2) 0.5774(4) -0.1649(2) 0.0424(10) Uani 1 1 d .
H23A H 0.0766(16) 0.597(4) -0.1636(18) 0.037(11) Uiso 1 1 d .
H23B H 0.1003(14) 0.622(4) -0.2002(18) 0.027(10) Uiso 1 1 d .
H23C H 0.1419(18) 0.610(4) -0.124(2) 0.044(11) Uiso 1 1 d .
C22 C 0.16828(19) 0.4142(5) -0.1722(2) 0.0425(11) Uani 1 1 d .
H22A H 0.1837(15) 0.321(4) -0.1632(17) 0.032(10) Uiso 1 1 d .
H22B H 0.201(2) 0.478(6) -0.149(3) 0.087(18) Uiso 1 1 d .
H22C H 0.1590(16) 0.448(4) -0.213(2) 0.048(12) Uiso 1 1 d .
C24 C 0.06881(15) 0.3383(4) -0.21675(16) 0.0317(9) Uani 1 1 d .
C25 C 0.0234(2) 0.4120(5) -0.2788(2) 0.0433(11) Uani 1 1 d .
H25A H 0.0149(16) 0.479(5) -0.2685(19) 0.038(13) Uiso 1 1 d .
H25B H -0.0045(18) 0.354(5) -0.306(2) 0.049(13) Uiso 1 1 d .
H25C H 0.034(2) 0.421(5) -0.313(2) 0.074(15) Uiso 1 1 d .
C26 C 0.0828(2) 0.2008(5) -0.2325(2) 0.0410(10) Uani 1 1 d .
H26A H 0.1105(18) 0.160(5) -0.191(2) 0.056(13) Uiso 1 1 d .
H26B H 0.0947(15) 0.225(4) -0.2611(19) 0.043(11) Uiso 1 1 d .
H26C H 0.055(2) 0.147(5) -0.259(2) 0.063(15) Uiso 1 1 d .
N2 N 0.05004(12) 0.3037(3) -0.17551(13) 0.0309(7) Uani 1 1 d .
O10 O 0.00152(11) 0.2590(3) -0.19944(12) 0.0419(7) Uani 1 1 d .
C27 C 0.09253(14) 0.3080(4) -0.11144(16) 0.0272(8) Uani 1 1 d .
C28 C 0.09119(15) 0.2567(3) -0.05918(16) 0.0268(8) Uani 1 1 d .
C29 C 0.04975(16) 0.1795(4) -0.06413(18) 0.0303(8) Uani 1 1 d .
H29A H 0.0165(13) 0.151(3) -0.0992(16) 0.014(8) Uiso 1 1 d .
N3 N 0.06413(12) 0.1431(3) -0.00618(13) 0.0300(7) Uani 1 1 d .
N4 N 0.11593(11) 0.1973(3) 0.03673(13) 0.0279(7) Uani 1 1 d .
C30 C 0.14860(16) 0.1700(5) 0.10686(17) 0.0322(9) Uani 1 1 d .
H30A H 0.1789(15) 0.206(4) 0.1219(16) 0.026(10) Uiso 1 1 d .
H30B H 0.1517(14) 0.063(4) 0.1135(16) 0.033(10) Uiso 1 1 d .
C31 C 0.12577(17) 0.2347(4) 0.13971(18) 0.0360(9) Uani 1 1 d .
H31A H 0.1552(16) 0.214(4) 0.1895(19) 0.047(11) Uiso 1 1 d .
H31B H 0.0904(15) 0.188(4) 0.1238(16) 0.037(10) Uiso 1 1 d .
C32 C 0.1207(2) 0.3887(5) 0.1326(3) 0.0549(12) Uani 1 1 d .
H32A H 0.1085(15) 0.426(4) 0.1556(18) 0.044(11) Uiso 1 1 d .
H32B H 0.0987(19) 0.421(5) 0.092(2) 0.073(16) Uiso 1 1 d .
H32C H 0.1590(19) 0.429(5) 0.153(2) 0.070(14) Uiso 1 1 d .
C33 C 0.13265(16) 0.2657(4) 0.00637(17) 0.0271(8) Uani 1 1 d .
H33A H 0.1643(14) 0.305(4) 0.0309(16) 0.024(10) Uiso 1 1 d .
O11 O 0.31887(10) 0.1197(3) 0.05079(11) 0.0340(6) Uani 1 1 d .
N5 N 0.36484(13) 0.1486(3) 0.10799(14) 0.0331(7) Uani 1 1 d .
C34 C 0.37849(17) 0.0848(4) 0.16911(17) 0.0376(9) Uani 1 1 d .
C35 C 0.3933(2) -0.0652(5) 0.1682(2) 0.0468(11) Uani 1 1 d .
H35A H 0.4254(19) -0.077(4) 0.169(2) 0.057(13) Uiso 1 1 d .
H35B H 0.3593(19) -0.102(5) 0.125(2) 0.058(13) Uiso 1 1 d .
H35C H 0.4005(17) -0.116(4) 0.203(2) 0.053(13) Uiso 1 1 d .
C36 C 0.3285(2) 0.0903(6) 0.1704(2) 0.0469(11) Uani 1 1 d .
H36A H 0.3146(15) 0.179(5) 0.1650(18) 0.037(11) Uiso 1 1 d .
H36B H 0.3375(16) 0.055(5) 0.211(2) 0.050(12) Uiso 1 1 d .
H36C H 0.296(3) 0.033(7) 0.145(3) 0.11(2) Uiso 1 1 d .
C37 C 0.42796(16) 0.1762(4) 0.22021(16) 0.0373(9) Uani 1 1 d .
C38 C 0.4115(2) 0.3120(5) 0.2343(2) 0.0503(12) Uani 1 1 d .
H38A H 0.3821(19) 0.348(5) 0.192(2) 0.064(14) Uiso 1 1 d .
H38B H 0.4376(19) 0.364(5) 0.260(2) 0.051(14) Uiso 1 1 d .
H38C H 0.3980(16) 0.298(4) 0.261(2) 0.049(12) Uiso 1 1 d .
C39 C 0.4727(2) 0.1035(6) 0.2832(2) 0.0518(12) Uani 1 1 d .
H39A H 0.4858(18) 0.041(5) 0.275(2) 0.048(14) Uiso 1 1 d .
H39B H 0.462(2) 0.091(5) 0.315(3) 0.078(16) Uiso 1 1 d .
H39C H 0.5004(18) 0.166(4) 0.310(2) 0.040(12) Uiso 1 1 d .
N6 N 0.44948(13) 0.2142(3) 0.18210(14) 0.0368(8) Uani 1 1 d .
O12 O 0.49804(11) 0.2622(3) 0.20856(13) 0.0479(8) Uani 1 1 d .
C40 C 0.40921(15) 0.2074(4) 0.11738(16) 0.0313(8) Uani 1 1 d .
C41 C 0.41371(15) 0.2528(4) 0.06707(16) 0.0283(8) Uani 1 1 d .
C42 C 0.45516(15) 0.3325(4) 0.07302(18) 0.0309(9) Uani 1 1 d .
H42A H 0.4863(14) 0.369(3) 0.1060(16) 0.020(9) Uiso 1 1 d .
N7 N 0.44508(11) 0.3515(3) 0.01566(13) 0.0304(7) Uani 1 1 d .
N8 N 0.39673(11) 0.2824(3) -0.02749(13) 0.0291(7) Uani 1 1 d .
C43 C 0.37102(16) 0.2770(5) -0.09782(17) 0.0362(9) Uani 1 1 d .
H43A H 0.3959(14) 0.322(3) -0.1012(15) 0.024(9) Uiso 1 1 d .
H43B H 0.3667(15) 0.177(4) -0.1080(17) 0.042(11) Uiso 1 1 d .
C44 C 0.3161(2) 0.3474(7) -0.1381(2) 0.0551(14) Uani 1 1 d .
H44A H 0.324(2) 0.443(6) -0.131(2) 0.09(2) Uiso 1 1 d .
H44B H 0.2925(17) 0.317(4) -0.1309(19) 0.058(13) Uiso 1 1 d .
C45 C 0.2883(3) 0.3282(10) -0.2106(2) 0.0756(19) Uani 1 1 d .
H45A H 0.256(2) 0.383(6) -0.235(2) 0.078(18) Uiso 1 1 d .
H45B H 0.289(2) 0.236(5) -0.218(2) 0.064(19) Uiso 1 1 d .
H45C H 0.3126(19) 0.357(5) -0.222(2) 0.066(14) Uiso 1 1 d .
C46 C 0.37708(15) 0.2237(4) 0.00158(17) 0.0293(8) Uani 1 1 d .
H46A H 0.3457(15) 0.167(4) -0.0240(17) 0.036(10) 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 180.0(3) . 3
O1 Cu1 O2 87.82(9) . 3
O1 Cu1 O2 92.18(9) 3 3
O1 Cu1 O2 92.18(9) . .
O1 Cu1 O2 87.82(9) 3 .
O2 Cu1 O2 180.00(11) 3 .
O1 Cu1 N3 87.03(10) . .
O1 Cu1 N3 92.97(10) 3 .
O2 Cu1 N3 90.25(9) 3 .
O2 Cu1 N3 89.75(9) . .
O1 Cu1 N3 92.97(10) . 3
O1 Cu1 N3 87.03(10) 3 3
O2 Cu1 N3 89.75(9) 3 3
O2 Cu1 N3 90.25(9) . 3
N3 Cu1 N3 180.00(11) . 3
C2 O1 Cu1 124.5(2) . .
F3 C1 F1 108.6(3) . .
F3 C1 F2 103.9(3) . .
F1 C1 F2 106.7(3) . .
F3 C1 C2 111.0(3) . .
F1 C1 C2 114.7(3) . .
F2 C1 C2 111.4(3) . .
O1 C2 C3 128.4(3) . .
O1 C2 C1 113.5(3) . .
C3 C2 C1 118.1(3) . .
C2 C3 C4 122.4(4) . .
O2 C4 C3 127.8(3) . .
O2 C4 C5 115.2(3) . .
C3 C4 C5 116.9(3) . .
F5 C5 F6 109.0(3) . .
F5 C5 F4 106.9(3) . .
F6 C5 F4 105.3(3) . .
F5 C5 C4 113.3(3) . .
F6 C5 C4 110.2(3) . .
F4 C5 C4 111.8(3) . .
C4 O2 Cu1 124.6(2) . .
O4 Cu2 O5 178.62(9) . .
O4 Cu2 O11 85.41(10) . .
O5 Cu2 O11 94.82(10) . .
O4 Cu2 O9 92.42(10) . .
O5 Cu2 O9 87.41(10) . .
O11 Cu2 O9 176.44(7) . .
O4 Cu2 O3 86.57(10) . .
O5 Cu2 O3 92.11(10) . .
O11 Cu2 O3 81.51(10) . .
O9 Cu2 O3 101.20(9) . .
O4 Cu2 O6 94.65(10) . .
O5 Cu2 O6 86.68(10) . .
O11 Cu2 O6 97.43(10) . .
O9 Cu2 O6 79.92(9) . .
O3 Cu2 O6 178.33(8) . .
C7 O3 Cu2 122.6(2) . .
F8 C6 F9 107.3(5) . .
F8 C6 F7 107.0(4) . .
F9 C6 F7 106.9(4) . .
F8 C6 C7 114.7(4) . .
F9 C6 C7 110.8(4) . .
F7 C6 C7 109.8(4) . .
O3 C7 C8 128.3(4) . .
O3 C7 C6 114.0(4) . .
C8 C7 C6 117.7(4) . .
C9 C8 C7 122.3(4) . .
O4 C9 C8 128.9(4) . .
O4 C9 C10 113.1(3) . .
C8 C9 C10 118.0(4) . .
F10 C10 F12 107.4(4) . .
F10 C10 F11 104.2(4) . .
F12 C10 F11 106.9(4) . .
F10 C10 C9 113.3(4) . .
F12 C10 C9 113.8(4) . .
F11 C10 C9 110.8(4) . .
C9 O4 Cu2 128.1(2) . .
C12 O5 Cu2 127.7(2) . .
F13 C11 F15 112.6(4) . .
F13 C11 F14 101.9(4) . .
F15 C11 F14 101.0(4) . .
F13 C11 C12 114.6(4) . .
F15 C11 C12 115.2(4) . .
F14 C11 C12 109.7(4) . .
O5 C12 C13 128.9(4) . .
O5 C12 C11 113.0(3) . .
C13 C12 C11 118.0(4) . .
C12 C13 C14 122.7(4) . .
O6 C14 C13 127.8(4) . .
O6 C14 C15 114.6(4) . .
C13 C14 C15 117.5(4) . .
F16 C15 F17 107.8(4) . .
F16 C15 F18 106.0(4) . .
F17 C15 F18 106.0(4) . .
F16 C15 C14 111.7(4) . .
F17 C15 C14 114.8(4) . .
F18 C15 C14 110.1(3) . .
C14 O6 Cu2 122.3(2) . .
O8 Cu3 O8 180.00(12) 3_665 .
O8 Cu3 O7 92.06(10) 3_665 3_665
O8 Cu3 O7 87.94(10) . 3_665
O8 Cu3 O7 87.94(10) 3_665 .
O8 Cu3 O7 92.06(10) . .
O7 Cu3 O7 180.0(3) 3_665 .
O8 Cu3 N7 93.62(10) 3_665 3_665
O8 Cu3 N7 86.38(10) . 3_665
O7 Cu3 N7 94.46(10) 3_665 3_665
O7 Cu3 N7 85.54(10) . 3_665
O8 Cu3 N7 86.38(10) 3_665 .
O8 Cu3 N7 93.62(10) . .
O7 Cu3 N7 85.54(10) 3_665 .
O7 Cu3 N7 94.46(10) . .
N7 Cu3 N7 180.00(11) 3_665 .
C17 O7 Cu3 123.3(2) . .
F20 C16 F19 108.1(5) . .
F20 C16 F21 103.6(5) . .
F19 C16 F21 104.3(5) . .
F20 C16 C17 112.2(4) . .
F19 C16 C17 115.6(4) . .
F21 C16 C17 112.1(4) . .
O7 C17 C18 128.4(3) . .
O7 C17 C16 114.3(3) . .
C18 C17 C16 117.3(3) . .
C17 C18 C19 122.2(4) . .
O8 C19 C18 128.4(3) . .
O8 C19 C20 114.2(3) . .
C18 C19 C20 117.4(3) . .
F22 C20 F24 109.6(3) . .
F22 C20 F23 105.0(3) . .
F24 C20 F23 104.2(4) . .
F22 C20 C19 112.2(4) . .
F24 C20 C19 114.2(3) . .
F23 C20 C19 110.9(3) . .
C19 O8 Cu3 123.0(2) . .
N1 O9 Cu2 125.3(2) . .
O9 N1 C27 125.0(3) . .
O9 N1 C21 121.8(3) . .
C27 N1 C21 111.6(3) . .
N1 C21 C22 110.3(3) . .
N1 C21 C23 106.0(3) . .
C22 C21 C23 110.7(4) . .
N1 C21 C24 99.8(3) . .
C22 C21 C24 115.0(3) . .
C23 C21 C24 114.1(3) . .
N2 C24 C25 110.9(3) . .
N2 C24 C26 105.9(3) . .
C25 C24 C26 110.6(3) . .
N2 C24 C21 99.4(3) . .
C25 C24 C21 115.6(3) . .
C26 C24 C21 113.4(3) . .
O10 N2 C27 125.1(3) . .
O10 N2 C24 122.9(3) . .
C27 N2 C24 111.4(3) . .
N1 C27 N2 108.3(3) . .
N1 C27 C28 126.1(3) . .
N2 C27 C28 125.5(3) . .
C33 C28 C29 104.8(3) . .
C33 C28 C27 126.9(3) . .
C29 C28 C27 128.2(3) . .
N3 C29 C28 111.6(3) . .
C29 N3 N4 104.4(3) . .
C29 N3 Cu1 118.8(2) . .
N4 N3 Cu1 136.8(2) . .
C33 N4 N3 111.8(3) . .
C33 N4 C30 126.5(3) . .
N3 N4 C30 121.4(3) . .
N4 C30 C31 114.4(3) . .
C32 C31 C30 113.1(4) . .
N4 C33 C28 107.4(3) . .
N5 O11 Cu2 123.5(2) . .
O11 N5 C40 124.5(3) . .
O11 N5 C34 121.8(3) . .
C40 N5 C34 111.7(3) . .
N5 C34 C36 110.6(3) . .
N5 C34 C35 106.1(3) . .
C36 C34 C35 109.5(4) . .
N5 C34 C37 99.9(3) . .
C36 C34 C37 115.2(3) . .
C35 C34 C37 114.6(4) . .
N6 C37 C39 110.4(4) . .
N6 C37 C38 105.7(3) . .
C39 C37 C38 110.9(4) . .
N6 C37 C34 99.4(3) . .
C39 C37 C34 115.3(4) . .
C38 C37 C34 114.2(4) . .
O12 N6 C40 124.9(3) . .
O12 N6 C37 123.2(3) . .
C40 N6 C37 111.4(3) . .
N5 C40 N6 108.0(3) . .
N5 C40 C41 126.1(3) . .
N6 C40 C41 125.9(3) . .
C46 C41 C42 104.9(3) . .
C46 C41 C40 126.2(3) . .
C42 C41 C40 128.9(3) . .
N7 C42 C41 111.1(3) . .
C42 N7 N8 104.8(3) . .
C42 N7 Cu3 123.1(2) . .
N8 N7 Cu3 131.8(2) . .
C46 N8 N7 112.0(3) . .
C46 N8 C43 125.9(3) . .
N7 N8 C43 122.1(3) . .
N8 C43 C44 112.4(3) . .
C43 C44 C45 111.0(5) . .
N8 C46 C41 107.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.954(2) .
Cu1 O1 1.954(2) 3
Cu1 O2 1.967(2) 3
Cu1 O2 1.967(2) .
Cu1 N3 2.456(3) .
Cu1 N3 2.456(3) 3
O1 C2 1.261(4) .
C1 F3 1.311(4) .
C1 F1 1.301(4) .
C1 F2 1.334(5) .
C1 C2 1.518(5) .
C2 C3 1.363(5) .
C3 C4 1.397(5) .
C4 O2 1.242(4) .
C4 C5 1.524(5) .
C5 F5 1.298(4) .
C5 F6 1.327(4) .
C5 F4 1.341(4) .
Cu2 O4 1.958(2) .
Cu2 O5 1.965(2) .
Cu2 O11 2.082(3) .
Cu2 O9 2.090(3) .
Cu2 O3 2.191(3) .
Cu2 O6 2.194(3) .
O3 C7 1.229(5) .
C6 F8 1.317(6) .
C6 F9 1.306(6) .
C6 F7 1.341(6) .
C6 C7 1.529(6) .
C7 C8 1.396(6) .
C8 C9 1.380(6) .
C9 O4 1.252(4) .
C9 C10 1.520(6) .
C10 F10 1.294(5) .
C10 F12 1.311(5) .
C10 F11 1.304(5) .
O5 C12 1.254(4) .
C11 F13 1.235(5) .
C11 F15 1.302(5) .
C11 F14 1.356(6) .
C11 C12 1.516(6) .
C12 C13 1.378(5) .
C13 C14 1.400(6) .
C14 O6 1.230(5) .
C14 C15 1.526(6) .
C15 F16 1.317(5) .
C15 F17 1.314(5) .
C15 F18 1.318(5) .
Cu3 O8 1.967(2) 3_665
Cu3 O8 1.967(2) .
Cu3 O7 1.971(2) 3_665
Cu3 O7 1.971(2) .
Cu3 N7 2.398(3) 3_665
Cu3 N7 2.398(3) .
O7 C17 1.247(4) .
C16 F20 1.262(5) .
C16 F19 1.266(5) .
C16 F21 1.265(6) .
C16 C17 1.521(5) .
C17 C18 1.380(5) .
C18 C19 1.384(5) .
C19 O8 1.252(4) .
C19 C20 1.518(5) .
C20 F22 1.304(5) .
C20 F24 1.310(5) .
C20 F23 1.341(5) .
O9 N1 1.299(4) .
N1 C27 1.334(4) .
N1 C21 1.498(4) .
C21 C22 1.525(6) .
C21 C23 1.516(6) .
C21 C24 1.548(5) .
C24 N2 1.504(4) .
C24 C25 1.516(6) .
C24 C26 1.521(6) .
N2 O10 1.274(4) .
N2 C27 1.347(4) .
C27 C28 1.450(5) .
C28 C33 1.368(5) .
C28 C29 1.393(5) .
C29 N3 1.320(4) .
N3 N4 1.364(4) .
N4 C33 1.328(4) .
N4 C30 1.464(4) .
C30 C31 1.505(5) .
C31 C32 1.496(6) .
O11 N5 1.307(4) .
N5 C40 1.334(5) .
N5 C34 1.492(4) .
C34 C36 1.526(6) .
C34 C35 1.521(6) .
C34 C37 1.542(5) .
C37 N6 1.504(5) .
C37 C39 1.518(6) .
C37 C38 1.520(6) .
N6 O12 1.275(4) .
N6 C40 1.346(4) .
C40 C41 1.442(5) .
C41 C46 1.375(5) .
C41 C42 1.396(5) .
C42 N7 1.322(4) .
N7 N8 1.364(4) .
N8 C46 1.324(4) .
N8 C43 1.474(4) .
C43 C44 1.490(6) .
C44 C45 1.524(6) .
