#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339134.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_4339134
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                 127.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.032(6)
_cell_length_b                   9.6811(19)
_cell_length_c                   25.641(5)
_cell_measurement_temperature    115(2)
_cell_volume                     5936(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      115(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       33
_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       -28
_diffrn_reflns_number            44030
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         8567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          4.820
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0563P)²+8.1833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                7493
_reflns_number_total             8567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014385-file002.cif
_cod_data_source_block           115as
_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        5936(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339134
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
Cu3 Cu 0.248307(11) 0.25638(3) 0.001033(13) 0.01455(11) Uani 1 1 d .
O1 O 0.06508(7) 0.56592(18) 0.08644(8) 0.0194(4) Uani 1 1 d .
C1 C 0.12753(13) 0.7227(3) 0.16895(14) 0.0290(7) Uani 1 1 d .
F1 F 0.10977(13) 0.6926(4) 0.20244(11) 0.1110(13) Uani 1 1 d .
F2 F 0.14271(12) 0.8507(2) 0.18012(10) 0.0823(9) Uani 1 1 d .
F3 F 0.17277(11) 0.6519(4) 0.19522(13) 0.1327(16) Uani 1 1 d .
C2 C 0.08403(11) 0.6871(3) 0.09656(13) 0.0201(6) Uani 1 1 d .
C3 C 0.06964(12) 0.7892(3) 0.05063(14) 0.0237(6) Uani 1 1 d .
H3A H 0.0838(11) 0.870(3) 0.0630(13) 0.018(7) Uiso 1 1 d .
C4 C 0.03097(11) 0.7667(3) -0.01629(13) 0.0181(6) Uani 1 1 d .
C5 C 0.01763(12) 0.8876(3) -0.06235(13) 0.0253(7) Uani 1 1 d .
F4 F 0.04050(9) 0.8704(2) -0.09282(10) 0.0475(5) Uani 1 1 d .
F5 F 0.03448(8) 1.00903(17) -0.03168(9) 0.0409(5) Uani 1 1 d .
F6 F -0.03734(7) 0.89948(18) -0.10887(8) 0.0416(5) Uani 1 1 d .
O2 O 0.00458(7) 0.65792(18) -0.04559(8) 0.0182(4) Uani 1 1 d .
Cu2 Cu 0.5000 0.0000 0.0000 0.01497(13) Uani 1 2 d S
O3 O 0.20351(7) 0.40684(18) -0.00052(9) 0.0210(4) Uani 1 1 d .
C6 C 0.17101(13) 0.6255(3) -0.00117(15) 0.0293(7) Uani 1 1 d .
F7 F 0.20683(11) 0.6348(2) 0.06455(11) 0.0740(8) Uani 1 1 d .
F8 F 0.12432(10) 0.5847(2) -0.01449(16) 0.0855(10) Uani 1 1 d .
F9 F 0.16607(9) 0.75446(17) -0.02088(10) 0.0478(5) Uani 1 1 d .
C7 C 0.19378(11) 0.5254(3) -0.02608(13) 0.0201(6) Uani 1 1 d .
C8 C 0.20116(12) 0.5732(3) -0.07131(14) 0.0236(6) Uani 1 1 d .
H8A H 0.1929(12) 0.662(3) -0.0835(14) 0.024(8) Uiso 1 1 d .
C9 C 0.22203(11) 0.4904(3) -0.09682(13) 0.0215(6) Uani 1 1 d .
C10 C 0.23319(13) 0.5589(3) -0.14193(14) 0.0308(7) Uani 1 1 d .
F10 F 0.28810(8) 0.5701(2) -0.11111(10) 0.0486(5) Uani 1 1 d .
F11 F 0.21162(9) 0.6845(2) -0.16223(10) 0.0532(6) Uani 1 1 d .
F12 F 0.21310(10) 0.4829(2) -0.19518(9) 0.0560(6) Uani 1 1 d .
O4 O 0.23410(7) 0.36547(19) -0.08674(9) 0.0219(4) Uani 1 1 d .
O5 O 0.25891(7) 0.14913(19) 0.08696(9) 0.0231(4) Uani 1 1 d .
C11 C 0.26255(14) -0.0375(3) 0.14689(15) 0.0343(8) Uani 1 1 d .
F13 F 0.28087(9) -0.1663(2) 0.16514(10) 0.0492(5) Uani 1 1 d .
F14 F 0.20811(8) -0.0382(2) 0.12003(11) 0.0570(6) Uani 1 1 d .
F15 F 0.28811(11) 0.0379(2) 0.20165(10) 0.0621(6) Uani 1 1 d .
C12 C 0.27163(11) 0.0255(3) 0.09910(13) 0.0229(6) Uani 1 1 d .
C13 C 0.29291(12) -0.0607(3) 0.07454(14) 0.0253(7) Uani 1 1 d .
H13A H 0.2995(13) -0.148(4) 0.0868(15) 0.032(9) Uiso 1 1 d .
C14 C 0.30208(11) -0.0136(3) 0.03087(14) 0.0215(6) Uani 1 1 d .
C15 C 0.32802(13) -0.1155(3) 0.01017(15) 0.0293(7) Uani 1 1 d .
F16 F 0.31542(8) -0.24646(16) 0.01129(10) 0.0387(5) Uani 1 1 d .
F17 F 0.38327(8) -0.1065(2) 0.04968(13) 0.0678(7) Uani 1 1 d .
F18 F 0.31204(12) -0.0905(2) -0.04943(12) 0.0740(8) Uani 1 1 d .
O6 O 0.29372(7) 0.10423(19) 0.00561(9) 0.0224(4) Uani 1 1 d .
Cu1 Cu 0.0000 0.5000 0.0000 0.01621(13) Uani 1 2 d S
O7 O 0.55919(7) 0.06409(17) 0.08894(8) 0.0162(4) Uani 1 1 d .
C16 C 0.63237(12) 0.1946(3) 0.17560(13) 0.0222(6) Uani 1 1 d .
F24 F 0.59510(7) 0.41090(17) -0.02901(8) 0.0311(4) Uani 1 1 d .
F23 F 0.51981(7) 0.47979(17) -0.04497(9) 0.0353(4) Uani 1 1 d .
F22 F 0.51541(8) 0.33871(18) -0.11248(8) 0.0427(5) Uani 1 1 d .
C17 C 0.58928(10) 0.1693(3) 0.10201(12) 0.0163(6) Uani 1 1 d .
C18 C 0.58691(12) 0.2615(3) 0.05924(13) 0.0210(6) Uani 1 1 d .
H18A H 0.6104(13) 0.331(3) 0.0749(15) 0.029(8) Uiso 1 1 d .
C19 C 0.54699(11) 0.2497(3) -0.00855(13) 0.0174(6) Uani 1 1 d .
C20 C 0.54422(11) 0.3698(3) -0.04970(13) 0.0205(6) Uani 1 1 d .
F21 F 0.66461(7) 0.08296(18) 0.20578(8) 0.0391(5) Uani 1 1 d .
F20 F 0.66685(8) 0.29847(19) 0.19030(8) 0.0455(5) Uani 1 1 d .
F19 F 0.60738(8) 0.2187(3) 0.20304(9) 0.0532(6) Uani 1 1 d .
O8 O 0.51178(7) 0.15611(18) -0.04031(8) 0.0168(4) Uani 1 1 d .
O1A O 0.31398(7) 0.38799(18) 0.04750(8) 0.0180(4) Uani 1 1 d .
N1A N 0.36246(9) 0.3622(2) 0.10352(10) 0.0167(5) Uani 1 1 d .
C1A C 0.37859(11) 0.4255(3) 0.16661(12) 0.0189(6) Uani 1 1 d .
C2A C 0.39209(14) 0.5772(3) 0.16449(16) 0.0258(7) Uani 1 1 d .
H2AA H 0.3613(14) 0.617(3) 0.1258(17) 0.033(9) Uiso 1 1 d .
H2AB H 0.4243(12) 0.590(3) 0.1624(13) 0.019(7) Uiso 1 1 d .
H2AC H 0.4017(12) 0.619(3) 0.2010(15) 0.024(8) Uiso 1 1 d .
C3A C 0.33083(13) 0.4149(4) 0.17169(15) 0.0253(7) Uani 1 1 d .
H3AA H 0.3006(14) 0.469(4) 0.1389(17) 0.036(9) Uiso 1 1 d .
H3AB H 0.3430(12) 0.452(3) 0.2126(16) 0.027(8) Uiso 1 1 d .
H3AC H 0.3175(11) 0.326(3) 0.1662(13) 0.013(7) Uiso 1 1 d .
C4A C 0.43104(11) 0.3362(3) 0.21664(12) 0.0185(6) Uani 1 1 d .
C5A C 0.47715(13) 0.4103(3) 0.27891(14) 0.0250(7) Uani 1 1 d .
H5AA H 0.5117(15) 0.350(4) 0.3059(17) 0.043(10) Uiso 1 1 d .
H5AB H 0.4659(12) 0.429(3) 0.3054(15) 0.030(8) Uiso 1 1 d .
H5AC H 0.4874(12) 0.493(3) 0.2685(14) 0.029(8) Uiso 1 1 d .
C6A C 0.41659(14) 0.1978(3) 0.23209(15) 0.0249(7) Uani 1 1 d .
H6AA H 0.4482(13) 0.142(3) 0.2551(15) 0.026(8) Uiso 1 1 d .
H6AB H 0.3885(14) 0.158(3) 0.1912(17) 0.038(9) Uiso 1 1 d .
H6AC H 0.4067(13) 0.213(4) 0.2597(17) 0.040(9) Uiso 1 1 d .
N2A N 0.44978(9) 0.3017(2) 0.17538(10) 0.0179(5) Uani 1 1 d .
O2A O 0.49868(8) 0.2573(2) 0.19965(9) 0.0259(5) Uani 1 1 d .
C7A C 0.40641(10) 0.3058(3) 0.11031(12) 0.0160(6) Uani 1 1 d .
C8A C 0.40802(11) 0.2564(3) 0.05854(13) 0.0170(6) Uani 1 1 d .
C9A C 0.45020(12) 0.1785(3) 0.06359(13) 0.0184(6) Uani 1 1 d .
H9AA H 0.4848(11) 0.150(3) 0.1018(13) 0.011(6) Uiso 1 1 d .
N3A N 0.43534(9) 0.1428(2) 0.00510(10) 0.0189(5) Uani 1 1 d .
N4A N 0.38306(9) 0.1982(2) -0.03849(10) 0.0168(5) Uani 1 1 d .
C41A C 0.34990(12) 0.1715(3) -0.10907(13) 0.0203(6) Uani 1 1 d .
H41A H 0.3140(12) 0.209(3) -0.1270(13) 0.020(7) Uiso 1 1 d .
H41B H 0.3448(11) 0.074(3) -0.1159(13) 0.017(7) Uiso 1 1 d .
C42A C 0.37400(12) 0.2356(3) -0.14110(14) 0.0210(6) Uani 1 1 d .
H42A H 0.3483(12) 0.209(3) -0.1869(15) 0.021(7) Uiso 1 1 d .
H42B H 0.4090(12) 0.194(3) -0.1245(13) 0.023(7) Uiso 1 1 d .
C43A C 0.38025(15) 0.3909(3) -0.13291(17) 0.0307(7) Uani 1 1 d .
H43A H 0.3933(12) 0.431(3) -0.1541(14) 0.025(8) Uiso 1 1 d .
H43B H 0.4040(14) 0.413(3) -0.0888(18) 0.044(10) Uiso 1 1 d .
H43C H 0.3446(14) 0.433(3) -0.1518(15) 0.034(9) Uiso 1 1 d .
C10A C 0.36610(12) 0.2664(3) -0.00803(13) 0.0165(6) Uani 1 1 d .
H10A H 0.3332(12) 0.307(3) -0.0310(13) 0.014(7) Uiso 1 1 d .
O1B O 0.18310(7) 0.12389(18) -0.05007(8) 0.0188(4) Uani 1 1 d .
N1B N 0.13671(9) 0.1527(2) -0.10797(10) 0.0179(5) Uani 1 1 d .
C1B C 0.12345(12) 0.0876(3) -0.16927(13) 0.0215(6) Uani 1 1 d .
C2B C 0.10778(14) -0.0624(3) -0.16828(16) 0.0260(7) Uani 1 1 d .
H2BA H 0.1384(14) -0.100(3) -0.1298(16) 0.029(8) Uiso 1 1 d .
H2BB H 0.0985(12) -0.110(3) -0.2045(15) 0.022(8) Uiso 1 1 d .
H2BC H 0.0742(14) -0.072(3) -0.1685(15) 0.034(9) Uiso 1 1 d .
C3B C 0.17322(14) 0.0930(4) -0.17041(16) 0.0266(7) Uani 1 1 d .
H3BA H 0.2031(15) 0.046(4) -0.1360(17) 0.037(9) Uiso 1 1 d .
H3BB H 0.1855(12) 0.180(4) -0.1687(14) 0.024(8) Uiso 1 1 d .
H3BC H 0.1627(13) 0.053(3) -0.2110(16) 0.032(8) Uiso 1 1 d .
C4B C 0.07224(12) 0.1786(3) -0.22173(13) 0.0239(6) Uani 1 1 d .
C5B C 0.02760(15) 0.1051(4) -0.28480(15) 0.0307(7) Uani 1 1 d .
H5BA H -0.0026(14) 0.165(4) -0.3115(16) 0.037(9) Uiso 1 1 d .
H5BB H 0.0136(13) 0.023(4) -0.2768(15) 0.032(9) Uiso 1 1 d .
H5BC H 0.0428(15) 0.080(4) -0.3074(18) 0.054(11) Uiso 1 1 d .
C6B C 0.08864(15) 0.3153(3) -0.23578(16) 0.0301(7) Uani 1 1 d .
H6BA H 0.0554(13) 0.375(3) -0.2617(15) 0.026(8) Uiso 1 1 d .
H6BB H 0.1010(13) 0.300(3) -0.2596(16) 0.031(9) Uiso 1 1 d .
H6BC H 0.1164(15) 0.359(4) -0.1973(18) 0.041(10) Uiso 1 1 d .
N2B N 0.05053(9) 0.2164(2) -0.18386(10) 0.0212(5) Uani 1 1 d .
O2B O 0.00136(8) 0.2626(2) -0.21109(9) 0.0303(5) Uani 1 1 d .
C7B C 0.09138(11) 0.2098(3) -0.11813(12) 0.0179(6) Uani 1 1 d .
C8B C 0.08637(11) 0.2528(3) -0.06833(13) 0.0178(6) Uani 1 1 d .
C9B C 0.04358(11) 0.3311(3) -0.07458(13) 0.0190(6) Uani 1 1 d .
H9BA H 0.0113(12) 0.365(3) -0.1116(14) 0.015(7) Uiso 1 1 d .
N3B N 0.05380(9) 0.3491(2) -0.01694(10) 0.0186(5) Uani 1 1 d .
N4B N 0.10325(9) 0.2812(2) 0.02695(10) 0.0179(5) Uani 1 1 d .
C41B C 0.12910(12) 0.2750(3) 0.09745(13) 0.0217(6) Uani 1 1 d .
H41D H 0.1316(11) 0.178(3) 0.1093(13) 0.022(7) Uiso 1 1 d .
H41E H 0.1027(11) 0.316(3) 0.1006(11) 0.008(6) Uiso 1 1 d .
C42B C 0.18519(13) 0.3473(4) 0.13881(15) 0.0323(7) Uani 1 1 d .
H42C H 0.2071(12) 0.309(3) 0.1280(14) 0.029(8) Uiso 1 1 d .
H42D H 0.1809(13) 0.445(4) 0.1283(16) 0.040(10) Uiso 1 1 d .
C43B C 0.21292(17) 0.3283(5) 0.21128(16) 0.0466(10) Uani 1 1 d .
H43D H 0.2477(16) 0.376(4) 0.2384(19) 0.060(12) Uiso 1 1 d .
H43E H 0.2178(14) 0.227(4) 0.2224(16) 0.042(10) Uiso 1 1 d .
H43F H 0.1891(14) 0.358(3) 0.2214(16) 0.040(9) Uiso 1 1 d .
C10B C 0.12340(11) 0.2235(3) -0.00214(13) 0.0184(6) Uani 1 1 d .
H10B H 0.1549(11) 0.175(3) 0.0207(13) 0.010(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
O6 Cu3 O3 177.97(7) . .
O6 Cu3 O1A 92.46(8) . .
O3 Cu3 O1A 87.52(7) . .
O6 Cu3 O1B 85.88(8) . .
O3 Cu3 O1B 94.25(7) . .
O1A Cu3 O1B 176.37(6) . .
O6 Cu3 O5 85.10(7) . .
O3 Cu3 O5 92.92(7) . .
O1A Cu3 O5 101.62(7) . .
O1B Cu3 O5 81.46(7) . .
O6 Cu3 O4 96.60(7) . .
O3 Cu3 O4 85.39(7) . .
O1A Cu3 O4 79.82(7) . .
O1B Cu3 O4 97.15(7) . .
O5 Cu3 O4 177.74(6) . .
C2 O1 Cu1 123.30(17) . .
F1 C1 F3 105.2(3) . .
F1 C1 F2 107.6(3) . .
F3 C1 F2 106.0(3) . .
F1 C1 C2 111.4(2) . .
F3 C1 C2 111.8(3) . .
F2 C1 C2 114.4(2) . .
O1 C2 C3 128.1(3) . .
O1 C2 C1 114.0(2) . .
C3 C2 C1 117.9(3) . .
C4 C3 C2 122.3(3) . .
O2 C4 C3 128.5(3) . .
O2 C4 C5 113.7(2) . .
C3 C4 C5 117.7(2) . .
F4 C5 F6 106.6(2) . .
F4 C5 F5 108.1(2) . .
F6 C5 F5 105.9(2) . .
F4 C5 C4 111.8(2) . .
F6 C5 C4 111.1(2) . .
F5 C5 C4 112.9(2) . .
C4 O2 Cu1 122.55(17) . .
O7 Cu2 O7 179.996(1) . 3_655
O7 Cu2 O8 87.53(7) . 3_655
O7 Cu2 O8 92.47(7) 3_655 3_655
O7 Cu2 O8 92.47(7) . .
O7 Cu2 O8 87.53(7) 3_655 .
O8 Cu2 O8 180.0 3_655 .
O7 Cu2 N3A 92.90(8) . 3_655
O7 Cu2 N3A 87.10(8) 3_655 3_655
O8 Cu2 N3A 89.69(7) 3_655 3_655
O8 Cu2 N3A 90.31(7) . 3_655
O7 Cu2 N3A 87.10(8) . .
O7 Cu2 N3A 92.90(8) 3_655 .
O8 Cu2 N3A 90.31(7) 3_655 .
O8 Cu2 N3A 89.69(7) . .
N3A Cu2 N3A 179.999(1) 3_655 .
C7 O3 Cu3 128.56(17) . .
F8 C6 F9 109.7(3) . .
F8 C6 F7 105.7(3) . .
F9 C6 F7 103.6(2) . .
F8 C6 C7 112.6(2) . .
F9 C6 C7 114.4(2) . .
F7 C6 C7 110.1(2) . .
O3 C7 C8 129.2(3) . .
O3 C7 C6 112.3(2) . .
C8 C7 C6 118.4(2) . .
C7 C8 C9 122.9(3) . .
O4 C9 C8 128.1(3) . .
O4 C9 C10 114.1(2) . .
C8 C9 C10 117.9(3) . .
F11 C10 F10 107.1(3) . .
F11 C10 F12 107.0(2) . .
F10 C10 F12 106.4(3) . .
F11 C10 C9 114.5(2) . .
F10 C10 C9 110.1(2) . .
F12 C10 C9 111.3(3) . .
C9 O4 Cu3 120.82(18) . .
C12 O5 Cu3 121.71(18) . .
F13 C11 F14 107.1(3) . .
F13 C11 F15 106.9(3) . .
F14 C11 F15 106.8(3) . .
F13 C11 C12 114.8(3) . .
F14 C11 C12 110.1(2) . .
F15 C11 C12 110.8(3) . .
O5 C12 C13 127.9(3) . .
O5 C12 C11 114.1(3) . .
C13 C12 C11 118.0(3) . .
C14 C13 C12 122.2(3) . .
O6 C14 C13 129.7(3) . .
O6 C14 C15 112.9(2) . .
C13 C14 C15 117.4(2) . .
F18 C15 F17 106.5(3) . .
F18 C15 F16 107.0(3) . .
F17 C15 F16 106.7(2) . .
F18 C15 C14 112.2(2) . .
F17 C15 C14 110.8(2) . .
F16 C15 C14 113.2(2) . .
C14 O6 Cu3 128.74(18) . .
O1 Cu1 O1 180.0 . 3_565
O1 Cu1 O2 87.82(7) . 3_565
O1 Cu1 O2 92.18(7) 3_565 3_565
O1 Cu1 O2 92.18(7) . .
O1 Cu1 O2 87.82(7) 3_565 .
O2 Cu1 O2 180.0 3_565 .
O1 Cu1 N3B 85.29(8) . 3_565
O1 Cu1 N3B 94.71(8) 3_565 3_565
O2 Cu1 N3B 93.92(7) 3_565 3_565
O2 Cu1 N3B 86.08(7) . 3_565
O1 Cu1 N3B 94.71(8) . .
O1 Cu1 N3B 85.29(8) 3_565 .
O2 Cu1 N3B 86.08(7) 3_565 .
O2 Cu1 N3B 93.92(7) . .
N3B Cu1 N3B 180.0 3_565 .
C17 O7 Cu2 124.26(16) . .
F19 C16 F20 108.2(2) . .
F19 C16 F21 106.2(2) . .
F20 C16 F21 106.3(2) . .
F19 C16 C17 110.8(2) . .
F20 C16 C17 113.9(2) . .
F21 C16 C17 111.1(2) . .
O7 C17 C18 128.6(2) . .
O7 C17 C16 113.0(2) . .
C18 C17 C16 118.3(2) . .
C17 C18 C19 121.9(3) . .
O8 C19 C18 128.4(2) . .
O8 C19 C20 115.3(2) . .
C18 C19 C20 116.2(2) . .
F22 C20 F23 107.5(2) . .
F22 C20 F24 107.4(2) . .
F23 C20 F24 106.5(2) . .
F22 C20 C19 112.8(2) . .
F23 C20 C19 110.1(2) . .
F24 C20 C19 112.2(2) . .
C19 O8 Cu2 124.15(16) . .
N1A O1A Cu3 124.55(15) . .
O1A N1A C7A 125.1(2) . .
O1A N1A C1A 121.4(2) . .
C7A N1A C1A 112.0(2) . .
N1A C1A C3A 110.9(2) . .
N1A C1A C2A 105.7(2) . .
C3A C1A C2A 110.5(2) . .
N1A C1A C4A 99.6(2) . .
C3A C1A C4A 115.4(2) . .
C2A C1A C4A 113.8(2) . .
N2A C4A C5A 110.6(2) . .
N2A C4A C6A 105.8(2) . .
C5A C4A C6A 111.2(2) . .
N2A C4A C1A 99.56(19) . .
C5A C4A C1A 115.4(2) . .
C6A C4A C1A 113.2(2) . .
O2A N2A C7A 125.1(2) . .
O2A N2A C4A 122.8(2) . .
C7A N2A C4A 111.5(2) . .
N1A C7A N2A 108.0(2) . .
N1A C7A C8A 126.6(2) . .
N2A C7A C8A 125.4(2) . .
C10A C8A C9A 104.3(2) . .
C10A C8A C7A 127.0(2) . .
C9A C8A C7A 128.5(2) . .
N3A C9A C8A 111.5(2) . .
C9A N3A N4A 104.8(2) . .
C9A N3A Cu2 118.17(17) . .
N4A N3A Cu2 136.97(16) . .
C10A N4A N3A 111.7(2) . .
C10A N4A C41A 126.4(2) . .
N3A N4A C41A 121.6(2) . .
N4A C41A C42A 113.9(2) . .
C41A C42A C43A 113.0(2) . .
N4A C10A C8A 107.6(2) . .
N1B O1B Cu3 123.19(15) . .
O1B N1B C7B 124.5(2) . .
O1B N1B C1B 121.4(2) . .
C7B N1B C1B 111.9(2) . .
N1B C1B C3B 111.4(2) . .
N1B C1B C2B 105.6(2) . .
C3B C1B C2B 110.4(2) . .
N1B C1B C4B 99.4(2) . .
C3B C1B C4B 115.7(2) . .
C2B C1B C4B 113.3(2) . .
N2B C4B C5B 110.7(2) . .
N2B C4B C6B 105.6(2) . .
C5B C4B C6B 111.0(2) . .
N2B C4B C1B 99.6(2) . .
C5B C4B C1B 115.4(2) . .
C6B C4B C1B 113.6(2) . .
O2B N2B C7B 125.0(2) . .
O2B N2B C4B 122.9(2) . .
C7B N2B C4B 111.7(2) . .
N1B C7B N2B 108.0(2) . .
N1B C7B C8B 126.0(2) . .
N2B C7B C8B 126.0(2) . .
C10B C8B C9B 104.5(2) . .
C10B C8B C7B 126.4(2) . .
C9B C8B C7B 129.2(2) . .
N3B C9B C8B 111.2(2) . .
C9B N3B N4B 104.9(2) . .
C9B N3B Cu1 123.58(18) . .
N4B N3B Cu1 130.93(16) . .
C10B N4B N3B 112.0(2) . .
C10B N4B C41B 126.0(2) . .
N3B N4B C41B 122.1(2) . .
N4B C41B C42B 112.2(2) . .
C43B C42B C41B 110.8(3) . .
N4B C10B C8B 107.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu3 O6 1.9620(18) .
Cu3 O3 1.9668(18) .
Cu3 O1A 2.0224(19) .
Cu3 O1B 2.0229(19) .
Cu3 O5 2.2770(19) .
Cu3 O4 2.2804(19) .
O1 C2 1.261(3) .
O1 Cu1 1.975(2) .
C1 F1 1.289(4) .
C1 F3 1.289(4) .
C1 F2 1.292(4) .
C1 C2 1.529(4) .
C2 C3 1.391(4) .
C3 C4 1.389(4) .
C4 O2 1.258(3) .
C4 C5 1.533(4) .
C5 F4 1.327(3) .
C5 F6 1.334(3) .
C5 F5 1.332(3) .
O2 Cu1 1.9792(18) .
Cu2 O7 1.9597(19) .
Cu2 O7 1.9598(19) 3_655
Cu2 O8 1.9798(17) 3_655
Cu2 O8 1.9799(17) .
Cu2 N3A 2.451(2) 3_655
Cu2 N3A 2.451(2) .
O3 C7 1.266(3) .
C6 F8 1.288(4) .
C6 F9 1.321(3) .
C6 F7 1.346(4) .
C6 C7 1.531(4) .
C7 C8 1.385(4) .
C8 C9 1.400(4) .
C9 O4 1.244(3) .
C9 C10 1.536(4) .
C10 F11 1.327(4) .
C10 F10 1.334(4) .
C10 F12 1.331(4) .
O5 C12 1.237(3) .
C11 F13 1.328(4) .
C11 F14 1.336(4) .
C11 F15 1.338(4) .
C11 C12 1.534(4) .
C12 C13 1.410(4) .
C13 C14 1.382(4) .
C14 O6 1.260(3) .
C14 C15 1.537(4) .
C15 F18 1.318(4) .
C15 F17 1.324(4) .
C15 F16 1.328(3) .
Cu1 O1 1.975(2) 3_565
Cu1 O2 1.9791(18) 3_565
Cu1 N3B 2.405(2) 3_565
Cu1 N3B 2.405(2) .
O7 C17 1.265(3) .
C16 F19 1.324(3) .
C16 F20 1.324(3) .
C16 F21 1.341(3) .
C16 C17 1.530(4) .
F24 C20 1.339(3) .
F23 C20 1.339(3) .
F22 C20 1.321(3) .
C17 C18 1.382(4) .
C18 C19 1.397(4) .
C19 O8 1.249(3) .
C19 C20 1.539(4) .
O1A N1A 1.309(3) .
N1A C7A 1.339(3) .
N1A C1A 1.509(3) .
C1A C3A 1.520(4) .
C1A C2A 1.534(4) .
C1A C4A 1.558(4) .
C4A N2A 1.506(3) .
C4A C5A 1.518(4) .
C4A C6A 1.532(4) .
N2A O2A 1.274(3) .
N2A C7A 1.361(3) .
C7A C8A 1.439(4) .
C8A C10A 1.381(4) .
C8A C9A 1.411(4) .
C9A N3A 1.326(3) .
N3A N4A 1.371(3) .
N4A C10A 1.337(3) .
N4A C41A 1.467(3) .
C41A C42A 1.517(4) .
C42A C43A 1.514(4) .
O1B N1B 1.312(3) .
N1B C7B 1.340(3) .
N1B C1B 1.506(3) .
C1B C3B 1.513(4) .
C1B C2B 1.532(4) .
C1B C4B 1.564(4) .
C4B N2B 1.506(4) .
C4B C5B 1.515(4) .
C4B C6B 1.530(4) .
N2B O2B 1.273(3) .
N2B C7B 1.359(3) .
C7B C8B 1.435(4) .
C8B C10B 1.384(4) .
C8B C9B 1.415(4) .
C9B N3B 1.327(4) .
N3B N4B 1.372(3) .
N4B C10B 1.334(3) .
N4B C41B 1.475(3) .
C41B C42B 1.514(4) .
C42B C43B 1.519(4) .
