#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339137.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_4339137
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                 126.6370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.091(2)
_cell_length_b                   9.6322(7)
_cell_length_c                   25.5389(18)
_cell_measurement_reflns_used    6923
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.27
_cell_volume                     5939.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      195(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25132
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00000(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         8541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          10.109
_refine_ls_shift/su_mean         0.018
_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          0.1505
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                6036
_reflns_number_total             8541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014385-file002.cif
_cod_data_source_block           pr195
_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               4339137
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 0.0272(2) Uani 1 2 d S
O1 O -0.05807(11) 0.0638(3) -0.08747(12) 0.0285(7) Uani 1 1 d .
C1 C -0.1298(2) 0.1952(5) -0.1728(2) 0.0421(12) Uani 1 1 d .
F1 F -0.16266(16) 0.2980(3) -0.18721(14) 0.0865(13) Uani 1 1 d .
F2 F -0.16110(16) 0.0861(3) -0.20266(14) 0.0819(11) Uani 1 1 d .
F3 F -0.10602(16) 0.2169(5) -0.20086(16) 0.1075(15) Uani 1 1 d .
C2 C -0.08714(18) 0.1699(4) -0.10015(19) 0.0288(10) Uani 1 1 d .
C3 C -0.0844(2) 0.2609(5) -0.0578(2) 0.0372(12) Uani 1 1 d .
H3A H -0.1043(16) 0.326(4) -0.0719(18) 0.021(11) Uiso 1 1 d .
C4 C -0.04577(19) 0.2504(4) 0.0090(2) 0.0300(10) Uani 1 1 d .
C5 C -0.0424(2) 0.3681(5) 0.0511(2) 0.0394(12) Uani 1 1 d .
F4 F -0.09307(13) 0.4116(3) 0.02910(14) 0.0631(9) Uani 1 1 d .
F5 F -0.01698(17) 0.3357(3) 0.11086(14) 0.0893(13) Uani 1 1 d .
F6 F -0.01921(15) 0.4773(3) 0.04602(17) 0.0724(10) Uani 1 1 d .
O2 O -0.01143(12) 0.1560(3) 0.04013(12) 0.0281(7) Uani 1 1 d .
Cu2 Cu 0.251956(19) 0.25459(4) -0.00139(2) 0.0258(2) Uani 1 1 d .
O3 O 0.24188(13) 0.1526(3) -0.08225(14) 0.0427(8) Uani 1 1 d .
C6 C 0.2356(3) -0.0297(7) -0.1457(3) 0.0677(17) Uani 1 1 d .
F7 F 0.2104(2) 0.0502(5) -0.19836(17) 0.1133(15) Uani 1 1 d .
F8 F 0.21655(19) -0.1552(4) -0.16515(18) 0.1002(14) Uani 1 1 d .
F9 F 0.28791(18) -0.0325(5) -0.1212(2) 0.0996(13) Uani 1 1 d .
C7 C 0.22739(19) 0.0301(5) -0.0964(2) 0.0420(12) Uani 1 1 d .
C8 C 0.2068(2) -0.0545(5) -0.0724(2) 0.0469(13) Uani 1 1 d .
H8A H 0.1993(17) -0.148(5) -0.0849(19) 0.034(12) Uiso 1 1 d .
C9 C 0.19907(19) -0.0130(4) -0.0270(2) 0.0400(12) Uani 1 1 d .
C10 C 0.1746(3) -0.1134(5) -0.0059(3) 0.0555(14) Uani 1 1 d .
F10 F 0.1910(2) -0.0953(4) 0.0528(2) 0.131(2) Uani 1 1 d .
F11 F 0.12177(19) -0.0997(4) -0.0399(3) 0.133(2) Uani 1 1 d .
F12 F 0.18392(15) -0.2437(3) -0.01111(18) 0.0729(10) Uani 1 1 d .
O4 O 0.20955(13) 0.1027(3) -0.00007(16) 0.0408(8) Uani 1 1 d .
O5 O 0.29392(12) 0.4065(3) -0.00423(14) 0.0382(7) Uani 1 1 d .
C11 C 0.3280(3) 0.6223(5) 0.0003(3) 0.0548(14) Uani 1 1 d .
F13 F 0.3714(2) 0.5867(4) 0.0104(3) 0.156(3) Uani 1 1 d .
F14 F 0.2937(2) 0.6336(4) -0.0650(2) 0.139(2) Uani 1 1 d .
F15 F 0.32937(18) 0.7511(3) 0.01651(19) 0.0846(12) Uani 1 1 d .
C12 C 0.30455(18) 0.5231(4) 0.0230(2) 0.0354(11) Uani 1 1 d .
C13 C 0.2982(2) 0.5651(5) 0.0692(2) 0.0422(12) Uani 1 1 d .
H13A H 0.3032(16) 0.658(4) 0.0810(18) 0.025(11) Uiso 1 1 d .
C14 C 0.27742(19) 0.4808(5) 0.0933(2) 0.0398(11) Uani 1 1 d .
C15 C 0.2683(3) 0.5455(6) 0.1411(3) 0.0572(14) Uani 1 1 d .
F16 F 0.2873(2) 0.4641(5) 0.19096(18) 0.1176(16) Uani 1 1 d .
F17 F 0.2903(2) 0.6656(4) 0.1628(2) 0.1096(15) Uani 1 1 d .
F18 F 0.21514(16) 0.5601(4) 0.11245(18) 0.0916(12) Uani 1 1 d .
O6 O 0.26428(13) 0.3572(3) 0.08071(15) 0.0433(8) Uani 1 1 d .
Cu3 Cu 0.5000 0.5000 0.0000 0.0284(2) Uani 1 2 d S
O7 O 0.43689(12) 0.5681(3) -0.08590(13) 0.0341(7) Uani 1 1 d .
C16 C 0.3755(3) 0.7225(7) -0.1673(3) 0.0540(14) Uani 1 1 d .
F19 F 0.3604(6) 0.8531(8) -0.1766(5) 0.070(4) Uani 0.50 1 d P
F20 F 0.3954(6) 0.7033(19) -0.1990(6) 0.084(5) Uani 0.50 1 d P
F21 F 0.3317(5) 0.6493(17) -0.1943(7) 0.100(6) Uani 0.50 1 d P
F19A F 0.3312(10) 0.756(6) -0.1817(7) 0.272(19) Uani 0.50 1 d P
F20A F 0.3882(16) 0.828(4) -0.1806(9) 0.34(2) Uani 0.50 1 d P
F21A F 0.3656(14) 0.639(2) -0.2050(7) 0.196(15) Uani 0.50 1 d P
C17 C 0.41845(18) 0.6886(4) -0.0949(2) 0.0334(10) Uani 1 1 d .
C18 C 0.4314(2) 0.7871(5) -0.0493(2) 0.0399(12) Uani 1 1 d .
H18A H 0.4182(17) 0.869(4) -0.0591(19) 0.029(12) Uiso 1 1 d .
C19 C 0.46847(19) 0.7656(4) 0.0166(2) 0.0324(10) Uani 1 1 d .
C20 C 0.4798(3) 0.8841(5) 0.0616(2) 0.0499(14) Uani 1 1 d .
F22 F 0.46031(19) 0.8656(4) 0.0933(2) 0.1062(16) Uani 1 1 d .
F23 F 0.53476(16) 0.8961(3) 0.10863(17) 0.0917(12) Uani 1 1 d .
F24 F 0.46731(17) 1.0046(3) 0.03447(16) 0.0828(12) Uani 1 1 d .
O8 O 0.49536(12) 0.6568(3) 0.04543(13) 0.0318(7) Uani 1 1 d .
O9 O 0.18282(13) 0.3893(3) -0.05020(13) 0.0363(7) Uani 1 1 d .
N1 N 0.13547(16) 0.3643(3) -0.10513(17) 0.0348(9) Uani 1 1 d .
C21 C 0.1199(2) 0.4265(4) -0.1680(2) 0.0365(11) Uani 1 1 d .
C23 C 0.1068(3) 0.5772(5) -0.1655(3) 0.0505(14) Uani 1 1 d .
H23A H 0.071(2) 0.596(5) -0.161(2) 0.059(15) Uiso 1 1 d .
H23B H 0.1001(16) 0.622(4) -0.198(2) 0.023(11) Uiso 1 1 d .
H23C H 0.143(3) 0.604(6) -0.122(3) 0.10(2) Uiso 1 1 d .
C22 C 0.1674(3) 0.4153(7) -0.1725(3) 0.0489(14) Uani 1 1 d .
H22A H 0.1773(19) 0.341(5) -0.170(2) 0.029(15) Uiso 1 1 d .
H22B H 0.198(3) 0.491(7) -0.147(3) 0.10(2) Uiso 1 1 d .
H22C H 0.157(2) 0.447(5) -0.213(3) 0.057(15) Uiso 1 1 d .
C24 C 0.0685(2) 0.3381(4) -0.2170(2) 0.0368(11) Uani 1 1 d .
C25 C 0.0239(3) 0.4115(7) -0.2784(3) 0.0493(14) Uani 1 1 d .
H25A H 0.013(2) 0.488(5) -0.272(2) 0.053(17) Uiso 1 1 d .
H25B H -0.005(2) 0.360(5) -0.303(2) 0.050(16) Uiso 1 1 d .
H25C H 0.039(2) 0.421(5) -0.308(2) 0.060(15) Uiso 1 1 d .
C26 C 0.0824(3) 0.2003(6) -0.2325(3) 0.0479(14) Uani 1 1 d .
H26A H 0.1125(18) 0.162(4) -0.191(2) 0.031(12) Uiso 1 1 d .
H26B H 0.092(2) 0.222(5) -0.258(3) 0.063(17) Uiso 1 1 d .
H26C H 0.052(2) 0.155(5) -0.254(3) 0.051(17) Uiso 1 1 d .
N2 N 0.04992(16) 0.3040(4) -0.17589(16) 0.0348(9) Uani 1 1 d .
O10 O 0.00163(14) 0.2589(3) -0.19963(15) 0.0485(9) Uani 1 1 d .
C27 C 0.09228(19) 0.3077(4) -0.1114(2) 0.0322(10) Uani 1 1 d .
C28 C 0.09069(19) 0.2562(4) -0.0600(2) 0.0295(10) Uani 1 1 d .
C29 C 0.0503(2) 0.1794(4) -0.0634(2) 0.0343(11) Uani 1 1 d .
H29A H 0.0217(15) 0.157(3) -0.0948(17) 0.000(9) Uiso 1 1 d .
N3 N 0.06372(15) 0.1433(4) -0.00689(17) 0.0340(9) Uani 1 1 d .
N4 N 0.11521(15) 0.1969(3) 0.03560(16) 0.0309(8) Uani 1 1 d .
C30 C 0.1471(2) 0.1698(6) 0.1051(2) 0.0394(12) Uani 1 1 d .
H30A H 0.1773(17) 0.202(4) 0.1211(17) 0.010(11) Uiso 1 1 d .
H30B H 0.1504(18) 0.070(5) 0.109(2) 0.039(13) Uiso 1 1 d .
C31 C 0.1255(2) 0.2337(5) 0.1390(2) 0.0446(13) Uani 1 1 d .
H31A H 0.151(2) 0.225(5) 0.185(3) 0.070(16) Uiso 1 1 d .
H31B H 0.0860(17) 0.182(4) 0.1207(18) 0.029(11) Uiso 1 1 d .
C32 C 0.1212(4) 0.3869(6) 0.1319(4) 0.0674(18) Uani 1 1 d .
H32A H 0.1093(18) 0.422(4) 0.155(2) 0.043(13) Uiso 1 1 d .
H32B H 0.101(2) 0.418(6) 0.087(3) 0.09(2) Uiso 1 1 d .
H32C H 0.158(2) 0.420(5) 0.152(2) 0.061(17) Uiso 1 1 d .
C33 C 0.1318(2) 0.2649(4) 0.0052(2) 0.0311(10) Uani 1 1 d .
H33A H 0.162(2) 0.309(5) 0.027(2) 0.050(16) Uiso 1 1 d .
O11 O 0.32023(13) 0.1176(3) 0.05141(14) 0.0381(8) Uani 1 1 d .
N5 N 0.36563(16) 0.1467(4) 0.10784(16) 0.0360(9) Uani 1 1 d .
C34 C 0.3792(2) 0.0837(4) 0.1694(2) 0.0418(12) Uani 1 1 d .
C35 C 0.3947(3) -0.0653(6) 0.1684(3) 0.0546(16) Uani 1 1 d .
H35A H 0.429(2) -0.078(4) 0.167(2) 0.048(14) Uiso 1 1 d .
H35B H 0.359(3) -0.094(6) 0.123(3) 0.082(19) Uiso 1 1 d .
H35C H 0.402(2) -0.105(5) 0.199(2) 0.040(15) Uiso 1 1 d .
C36 C 0.3295(3) 0.0895(7) 0.1703(3) 0.0526(15) Uani 1 1 d .
H36A H 0.318(2) 0.181(5) 0.169(2) 0.054(15) Uiso 1 1 d .
H36B H 0.3372(18) 0.062(5) 0.205(2) 0.033(13) Uiso 1 1 d .
H36C H 0.299(4) 0.014(9) 0.136(4) 0.17(4) Uiso 1 1 d .
C37 C 0.4285(2) 0.1749(4) 0.2199(2) 0.0401(12) Uani 1 1 d .
C38 C 0.4118(3) 0.3113(6) 0.2334(3) 0.0522(15) Uani 1 1 d .
H38A H 0.3825(19) 0.357(4) 0.191(2) 0.039(12) Uiso 1 1 d .
H38B H 0.443(2) 0.366(5) 0.256(2) 0.052(16) Uiso 1 1 d .
H38C H 0.402(2) 0.304(5) 0.257(2) 0.048(16) Uiso 1 1 d .
C39 C 0.4732(3) 0.1036(7) 0.2821(3) 0.0565(16) Uani 1 1 d .
H39A H 0.485(2) 0.024(5) 0.273(2) 0.053(16) Uiso 1 1 d .
H39B H 0.459(3) 0.091(6) 0.303(3) 0.09(2) Uiso 1 1 d .
H39C H 0.501(2) 0.154(5) 0.307(3) 0.048(17) Uiso 1 1 d .
N6 N 0.44977(17) 0.2135(4) 0.18157(17) 0.0408(10) Uani 1 1 d .
O12 O 0.49757(15) 0.2615(3) 0.20749(15) 0.0530(9) Uani 1 1 d .
C40 C 0.40948(19) 0.2060(4) 0.11712(19) 0.0332(10) Uani 1 1 d .
C41 C 0.41389(19) 0.2521(4) 0.0672(2) 0.0310(10) Uani 1 1 d .
C42 C 0.45467(19) 0.3331(4) 0.0725(2) 0.0325(10) Uani 1 1 d .
H42A H 0.4858(18) 0.367(4) 0.110(2) 0.035(12) Uiso 1 1 d .
N7 N 0.44495(15) 0.3525(4) 0.01596(16) 0.0341(9) Uani 1 1 d .
N8 N 0.39683(15) 0.2833(4) -0.02727(16) 0.0318(8) Uani 1 1 d .
C43 C 0.3718(2) 0.2779(6) -0.0973(2) 0.0421(12) Uani 1 1 d .
H43A H 0.4007(19) 0.322(4) -0.102(2) 0.050(13) Uiso 1 1 d .
H43B H 0.369(2) 0.179(6) -0.112(3) 0.076(18) Uiso 1 1 d .
C44 C 0.3173(3) 0.3480(9) -0.1376(3) 0.0655(19) Uani 1 1 d .
H44A H 0.326(2) 0.452(6) -0.123(3) 0.070(18) Uiso 1 1 d .
H44B H 0.296(2) 0.313(6) -0.134(3) 0.061(19) Uiso 1 1 d .
C45 C 0.2890(4) 0.3296(13) -0.2100(3) 0.088(3) Uani 1 1 d .
H45A H 0.260(3) 0.392(9) -0.232(4) 0.12(3) Uiso 1 1 d .
H45B H 0.292(3) 0.247(6) -0.219(3) 0.09(3) Uiso 1 1 d .
H45C H 0.314(2) 0.355(5) -0.222(2) 0.068(17) Uiso 1 1 d .
C46 C 0.3777(2) 0.2234(5) 0.0019(2) 0.0334(10) Uani 1 1 d .
H46A H 0.347(2) 0.169(4) -0.020(2) 0.044(14) 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 87.66(10) . 3
O1 Cu1 O2 92.34(10) 3 3
O1 Cu1 O2 92.34(10) . .
O1 Cu1 O2 87.66(10) 3 .
O2 Cu1 O2 180.00(14) 3 .
O1 Cu1 N3 86.83(12) . .
O1 Cu1 N3 93.17(12) 3 .
O2 Cu1 N3 90.31(11) 3 .
O2 Cu1 N3 89.69(11) . .
O1 Cu1 N3 93.17(12) . 3
O1 Cu1 N3 86.83(12) 3 3
O2 Cu1 N3 89.69(11) 3 3
O2 Cu1 N3 90.31(11) . 3
N3 Cu1 N3 180.00(13) . 3
C2 O1 Cu1 124.4(2) . .
F1 C1 F3 107.6(4) . .
F1 C1 F2 106.7(5) . .
F3 C1 F2 104.5(4) . .
F1 C1 C2 114.6(4) . .
F3 C1 C2 111.0(4) . .
F2 C1 C2 111.8(4) . .
O1 C2 C3 128.3(4) . .
O1 C2 C1 113.4(3) . .
C3 C2 C1 118.4(4) . .
C2 C3 C4 122.9(4) . .
O2 C4 C3 127.5(4) . .
O2 C4 C5 114.4(4) . .
C3 C4 C5 118.0(4) . .
F5 C5 F6 109.9(4) . .
F5 C5 F4 107.4(4) . .
F6 C5 F4 104.3(4) . .
F5 C5 C4 113.8(4) . .
F6 C5 C4 110.0(4) . .
F4 C5 C4 110.9(4) . .
C4 O2 Cu1 124.4(2) . .
O4 Cu2 O5 179.07(11) . .
O4 Cu2 O9 92.68(12) . .
O5 Cu2 O9 87.09(11) . .
O4 Cu2 O11 85.29(12) . .
O5 Cu2 O11 94.99(12) . .
O9 Cu2 O11 176.72(9) . .
O4 Cu2 O3 87.43(12) . .
O5 Cu2 O3 91.73(12) . .
O9 Cu2 O3 100.94(11) . .
O11 Cu2 O3 81.56(11) . .
O4 Cu2 O6 93.56(12) . .
O5 Cu2 O6 87.30(12) . .
O9 Cu2 O6 80.12(11) . .
O11 Cu2 O6 97.41(11) . .
O3 Cu2 O6 178.52(11) . .
C7 O3 Cu2 122.9(3) . .
F9 C6 F8 107.2(6) . .
F9 C6 F7 107.2(5) . .
F8 C6 F7 107.2(5) . .
F9 C6 C7 110.8(5) . .
F8 C6 C7 114.3(5) . .
F7 C6 C7 109.8(5) . .
O3 C7 C8 127.8(5) . .
O3 C7 C6 113.4(4) . .
C8 C7 C6 118.8(5) . .
C9 C8 C7 123.7(5) . .
O4 C9 C8 127.8(4) . .
O4 C9 C10 113.2(4) . .
C8 C9 C10 119.0(4) . .
F11 C10 F10 103.5(6) . .
F11 C10 F12 106.4(5) . .
F10 C10 F12 107.1(5) . .
F11 C10 C9 111.5(5) . .
F10 C10 C9 114.0(5) . .
F12 C10 C9 113.7(5) . .
C9 O4 Cu2 127.7(3) . .
C12 O5 Cu2 127.0(3) . .
F13 C11 F15 112.0(5) . .
F13 C11 F14 102.4(6) . .
F15 C11 F14 99.9(5) . .
F13 C11 C12 115.6(5) . .
F15 C11 C12 114.8(5) . .
F14 C11 C12 110.1(5) . .
O5 C12 C13 128.4(4) . .
O5 C12 C11 112.3(4) . .
C13 C12 C11 119.2(4) . .
C12 C13 C14 123.3(4) . .
O6 C14 C13 127.8(5) . .
O6 C14 C15 114.7(4) . .
C13 C14 C15 117.5(4) . .
F17 C15 F16 108.0(5) . .
F17 C15 F18 106.6(5) . .
F16 C15 F18 106.8(5) . .
F17 C15 C14 114.8(4) . .
F16 C15 C14 110.5(5) . .
F18 C15 C14 109.7(4) . .
C14 O6 Cu2 122.8(3) . .
O8 Cu3 O8 180.00(15) 3_665 .
O8 Cu3 O7 87.67(11) 3_665 .
O8 Cu3 O7 92.33(11) . .
O8 Cu3 O7 92.33(11) 3_665 3_665
O8 Cu3 O7 87.67(11) . 3_665
O7 Cu3 O7 180.0(4) . 3_665
O8 Cu3 N7 93.18(11) 3_665 3_665
O8 Cu3 N7 86.82(11) . 3_665
O7 Cu3 N7 85.29(12) . 3_665
O7 Cu3 N7 94.71(12) 3_665 3_665
O8 Cu3 N7 86.82(11) 3_665 .
O8 Cu3 N7 93.18(11) . .
O7 Cu3 N7 94.71(12) . .
O7 Cu3 N7 85.29(12) 3_665 .
N7 Cu3 N7 180.00(13) 3_665 .
C17 O7 Cu3 122.9(3) . .
F21A C16 F20 49.6(18) . .
F21A C16 F21 59.5(16) . .
F20 C16 F21 107.6(10) . .
F21A C16 F19 129.1(10) . .
F20 C16 F19 105.5(10) . .
F21 C16 F19 107.4(10) . .
F21A C16 F19A 104.3(16) . .
F20 C16 F19A 134.7(12) . .
F21 C16 F19A 51.7(19) . .
F19 C16 F19A 59(2) . .
F21A C16 F20A 108.7(17) . .
F20 C16 F20A 66(3) . .
F21 C16 F20A 135.6(14) . .
F19 C16 F20A 43(3) . .
F19A C16 F20A 99.7(19) . .
F21A C16 C17 118.2(9) . .
F20 C16 C17 110.9(7) . .
F21 C16 C17 113.0(7) . .
F19 C16 C17 112.1(6) . .
F19A C16 C17 114.3(11) . .
F20A C16 C17 109.9(10) . .
C16 F19 F19A 56.0(10) . .
C16 F19 F20A 62.3(17) . .
F19A F19 F20A 114.9(19) . .
F21A F20 F20A 106.4(19) . .
F21A F20 C16 58.8(12) . .
F20A F20 C16 54.5(13) . .
F19A F21 F21A 108(2) . .
F19A F21 C16 60.3(15) . .
F21A F21 C16 55.0(9) . .
F21 F19A F19 128(3) . .
F21 F19A C16 68.0(14) . .
F19 F19A C16 65(2) . .
F20 F20A F19 127(2) . .
F20 F20A C16 59.5(18) . .
F19 F20A C16 74(2) . .
F20 F21A C16 71.7(15) . .
F20 F21A F21 134(2) . .
C16 F21A F21 65.5(14) . .
O7 C17 C18 128.3(4) . .
O7 C17 C16 112.6(4) . .
C18 C17 C16 119.1(4) . .
C17 C18 C19 123.4(4) . .
O8 C19 C18 127.8(4) . .
O8 C19 C20 114.2(4) . .
C18 C19 C20 118.0(4) . .
F22 C20 F24 111.9(5) . .
F22 C20 F23 103.5(4) . .
F24 C20 F23 102.2(5) . .
F22 C20 C19 113.6(4) . .
F24 C20 C19 114.3(4) . .
F23 C20 C19 110.1(4) . .
C19 O8 Cu3 122.9(3) . .
N1 O9 Cu2 125.8(2) . .
O9 N1 C27 125.0(3) . .
O9 N1 C21 121.6(3) . .
C27 N1 C21 112.1(4) . .
N1 C21 C22 110.4(4) . .
N1 C21 C23 105.0(3) . .
C22 C21 C23 110.8(4) . .
N1 C21 C24 99.8(3) . .
C22 C21 C24 115.9(4) . .
C23 C21 C24 113.8(4) . .
N2 C24 C25 111.1(4) . .
N2 C24 C26 105.6(4) . .
C25 C24 C26 110.9(4) . .
N2 C24 C21 99.5(3) . .
C25 C24 C21 115.3(4) . .
C26 C24 C21 113.5(4) . .
O10 N2 C27 124.6(4) . .
O10 N2 C24 122.8(3) . .
C27 N2 C24 111.9(4) . .
N1 C27 N2 107.6(4) . .
N1 C27 C28 126.7(4) . .
N2 C27 C28 125.7(4) . .
C33 C28 C29 103.5(4) . .
C33 C28 C27 126.7(4) . .
C29 C28 C27 129.7(4) . .
N3 C29 C28 113.4(4) . .
C29 N3 N4 103.8(3) . .
C29 N3 Cu1 119.6(3) . .
N4 N3 Cu1 136.5(2) . .
C33 N4 N3 111.8(3) . .
C33 N4 C30 127.0(4) . .
N3 N4 C30 121.1(4) . .
N4 C30 C31 115.8(4) . .
C32 C31 C30 112.0(5) . .
N4 C33 C28 107.6(4) . .
N5 O11 Cu2 123.6(2) . .
O11 N5 C40 124.8(3) . .
O11 N5 C34 121.9(3) . .
C40 N5 C34 111.7(4) . .
N5 C34 C36 110.4(4) . .
N5 C34 C35 105.0(4) . .
C36 C34 C35 110.7(4) . .
N5 C34 C37 99.8(3) . .
C36 C34 C37 115.9(4) . .
C35 C34 C37 113.8(5) . .
N6 C37 C39 110.1(5) . .
N6 C37 C38 105.2(4) . .
C39 C37 C38 111.3(4) . .
N6 C37 C34 99.8(3) . .
C39 C37 C34 115.7(4) . .
C38 C37 C34 113.6(5) . .
O12 N6 C40 125.2(4) . .
O12 N6 C37 123.1(3) . .
C40 N6 C37 111.2(4) . .
N5 C40 N6 108.5(4) . .
N5 C40 C41 126.0(4) . .
N6 C40 C41 125.5(4) . .
C46 C41 C42 104.3(4) . .
C46 C41 C40 126.4(4) . .
C42 C41 C40 129.3(4) . .
N7 C42 C41 111.8(4) . .
C42 N7 N8 104.8(3) . .
C42 N7 Cu3 123.5(3) . .
N8 N7 Cu3 131.4(2) . .
C46 N8 N7 111.6(3) . .
C46 N8 C43 126.3(4) . .
N7 N8 C43 122.0(4) . .
N8 C43 C44 112.4(4) . .
C43 C44 C45 112.2(7) . .
N8 C46 C41 107.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.940(3) .
Cu1 O1 1.940(3) 3
Cu1 O2 1.962(2) 3
Cu1 O2 1.962(2) .
Cu1 N3 2.453(3) .
Cu1 N3 2.453(3) 3
O1 C2 1.255(5) .
C1 F1 1.288(5) .
C1 F3 1.296(6) .
C1 F2 1.310(6) .
C1 C2 1.520(6) .
C2 C3 1.357(6) .
C3 C4 1.381(6) .
C4 O2 1.243(5) .
C4 C5 1.523(6) .
C5 F5 1.272(5) .
C5 F6 1.311(5) .
C5 F4 1.339(5) .
Cu2 O4 1.955(3) .
Cu2 O5 1.962(3) .
Cu2 O9 2.114(3) .
Cu2 O11 2.115(3) .
Cu2 O3 2.139(3) .
Cu2 O6 2.141(3) .
O3 C7 1.235(5) .
C6 F9 1.302(7) .
C6 F8 1.303(6) .
C6 F7 1.326(7) .
C6 C7 1.533(8) .
C7 C8 1.371(7) .
C8 C9 1.370(7) .
C9 O4 1.248(5) .
C9 C10 1.498(7) .
C10 F11 1.286(7) .
C10 F10 1.279(7) .
C10 F12 1.310(5) .
O5 C12 1.258(5) .
C11 F13 1.219(6) .
C11 F15 1.301(6) .
C11 F14 1.345(7) .
C11 C12 1.494(7) .
C12 C13 1.366(6) .
C13 C14 1.373(7) .
C14 O6 1.235(5) .
C14 C15 1.534(7) .
C15 F17 1.282(6) .
C15 F16 1.301(6) .
C15 F18 1.311(6) .
Cu3 O8 1.959(3) 3_665
Cu3 O8 1.959(3) .
Cu3 O7 1.969(3) .
Cu3 O7 1.969(3) 3_665
Cu3 N7 2.395(3) 3_665
Cu3 N7 2.395(3) .
O7 C17 1.247(5) .
C16 F21A 1.149(14) .
C16 F20 1.275(11) .
C16 F21 1.276(12) .
C16 F19 1.310(10) .
C16 F19A 1.196(18) .
C16 F20A 1.204(19) .
C16 C17 1.530(7) .
F19 F19A 1.24(5) .
F19 F20A 0.93(6) .
F20 F21A 1.02(3) .
F20 F20A 1.35(5) .
F21 F19A 1.08(3) .
F21 F21A 1.21(3) .
C17 C18 1.367(6) .
C18 C19 1.371(6) .
C19 O8 1.259(5) .
C19 C20 1.508(6) .
C20 F22 1.264(6) .
C20 F24 1.288(5) .
C20 F23 1.348(6) .
O9 N1 1.292(4) .
N1 C27 1.327(5) .
N1 C21 1.502(5) .
C21 C22 1.505(7) .
C21 C23 1.516(7) .
C21 C24 1.541(6) .
C24 N2 1.493(5) .
C24 C25 1.499(7) .
C24 C26 1.512(7) .
N2 O10 1.271(5) .
N2 C27 1.353(5) .
C27 C28 1.431(6) .
C28 C33 1.361(6) .
C28 C29 1.381(6) .
C29 N3 1.293(6) .
N3 N4 1.356(5) .
N4 C33 1.321(5) .
N4 C30 1.451(5) .
C30 C31 1.493(7) .
C31 C32 1.482(7) .
O11 N5 1.293(4) .
N5 C40 1.323(6) .
N5 C34 1.497(5) .
C34 C36 1.511(8) .
C34 C35 1.514(7) .
C34 C37 1.534(7) .
C37 N6 1.500(6) .
C37 C39 1.502(7) .
C37 C38 1.519(7) .
N6 O12 1.259(5) .
N6 C40 1.343(5) .
C40 C41 1.430(6) .
C41 C46 1.369(6) .
C41 C42 1.391(6) .
C42 N7 1.304(5) .
N7 N8 1.361(5) .
N8 C46 1.316(5) .
N8 C43 1.469(5) .
C43 C44 1.479(8) .
C44 C45 1.516(8) .
