#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339135.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_4339135
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                 127.0550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.0240(18)
_cell_length_b                   9.6599(5)
_cell_length_c                   25.5727(13)
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.27
_cell_volume                     5919.0(6)
_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      145(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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       24
_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            24702
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00000(15)
_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         8494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          9.230
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0836P)²+0.3569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                6792
_reflns_number_total             8494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014385-file002.cif
_cod_data_source_block           145
_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               4339135
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 0.01906(16) Uani 1 2 d S
O1 O -0.05884(8) 0.0641(2) -0.08865(9) 0.0207(5) Uani 1 1 d .
C1 C -0.13140(13) 0.1951(3) -0.17484(14) 0.0278(7) Uani 1 1 d .
F1 F -0.16553(9) 0.2986(2) -0.18952(9) 0.0596(7) Uani 1 1 d .
F2 F -0.16362(9) 0.0835(2) -0.20507(9) 0.0523(6) Uani 1 1 d .
F3 F -0.10693(9) 0.2170(3) -0.20266(10) 0.0689(8) Uani 1 1 d .
C2 C -0.08879(12) 0.1693(3) -0.10171(14) 0.0205(7) Uani 1 1 d .
C3 C -0.08643(14) 0.2608(3) -0.05924(15) 0.0272(8) Uani 1 1 d .
H3A H -0.1073(13) 0.324(3) -0.0729(15) 0.029(10) Uiso 1 1 d .
C4 C -0.04668(12) 0.2496(3) 0.00879(14) 0.0214(7) Uani 1 1 d .
C5 C -0.04400(13) 0.3687(3) 0.04979(14) 0.0268(7) Uani 1 1 d .
F4 F -0.09470(7) 0.41084(19) 0.02876(9) 0.0413(5) Uani 1 1 d .
F5 F -0.01637(10) 0.3372(2) 0.11185(9) 0.0568(6) Uani 1 1 d .
F6 F -0.01959(8) 0.4783(2) 0.04536(10) 0.0464(5) Uani 1 1 d .
O2 O -0.01192(8) 0.1559(2) 0.04005(9) 0.0211(5) Uani 1 1 d .
Cu2 Cu 0.251811(12) 0.25599(3) -0.001067(14) 0.01872(15) Uani 1 1 d .
O3 O 0.24127(8) 0.1501(2) -0.08565(10) 0.0307(5) Uani 1 1 d .
C6 C 0.23674(17) -0.0354(4) -0.14657(18) 0.0450(9) Uani 1 1 d .
F7 F 0.21137(12) 0.0413(3) -0.20069(11) 0.0806(8) Uani 1 1 d .
F8 F 0.21865(11) -0.1633(2) -0.16484(11) 0.0666(7) Uani 1 1 d .
F9 F 0.29061(10) -0.0353(3) -0.12053(12) 0.0728(8) Uani 1 1 d .
C7 C 0.22809(12) 0.0274(4) -0.09837(15) 0.0304(8) Uani 1 1 d .
C8 C 0.20703(14) -0.0587(4) -0.07398(16) 0.0334(8) Uani 1 1 d .
H8A H 0.1983(13) -0.147(4) -0.0870(15) 0.031(9) Uiso 1 1 d .
C9 C 0.19821(12) -0.0139(3) -0.02992(16) 0.0287(8) Uani 1 1 d .
C10 C 0.17305(14) -0.1150(4) -0.00870(18) 0.0375(8) Uani 1 1 d .
F10 F 0.18873(14) -0.0915(3) 0.05024(14) 0.0933(10) Uani 1 1 d .
F11 F 0.11817(10) -0.1039(3) -0.04687(16) 0.0903(10) Uani 1 1 d .
F12 F 0.18441(9) -0.24506(19) -0.01116(11) 0.0499(6) Uani 1 1 d .
O4 O 0.20718(8) 0.1039(2) -0.00407(10) 0.0294(5) Uani 1 1 d .
O5 O 0.29590(8) 0.4066(2) -0.00064(10) 0.0281(5) Uani 1 1 d .
C11 C 0.32878(15) 0.6249(4) 0.00089(18) 0.0375(8) Uani 1 1 d .
F13 F 0.37413(13) 0.5856(3) 0.0130(2) 0.1126(13) Uani 1 1 d .
F14 F 0.29371(14) 0.6340(3) -0.06469(13) 0.0997(11) Uani 1 1 d .
F15 F 0.33238(11) 0.7536(2) 0.01927(12) 0.0605(7) Uani 1 1 d .
C12 C 0.30569(12) 0.5247(3) 0.02509(15) 0.0267(7) Uani 1 1 d .
C13 C 0.29864(13) 0.5712(4) 0.07069(16) 0.0298(8) Uani 1 1 d .
H13A H 0.3078(13) 0.664(4) 0.0848(15) 0.032(9) Uiso 1 1 d .
C14 C 0.27774(12) 0.4873(4) 0.09581(14) 0.0288(8) Uani 1 1 d .
C15 C 0.26732(15) 0.5543(4) 0.14179(17) 0.0407(9) Uani 1 1 d .
F16 F 0.28705(12) 0.4778(3) 0.19424(11) 0.0771(8) Uani 1 1 d .
F17 F 0.28890(11) 0.6792(3) 0.16240(12) 0.0693(7) Uani 1 1 d .
F18 F 0.21293(9) 0.5665(3) 0.11183(11) 0.0645(7) Uani 1 1 d .
O6 O 0.26544(8) 0.3635(2) 0.08520(10) 0.0302(5) Uani 1 1 d .
Cu3 Cu 0.5000 0.5000 0.0000 0.02060(16) Uani 1 2 d S
O7 O 0.43561(8) 0.5667(2) -0.08625(9) 0.0244(5) Uani 1 1 d .
C16 C 0.37374(14) 0.7233(4) -0.16826(16) 0.0364(8) Uani 1 1 d .
F19 F 0.35794(14) 0.8494(3) -0.17926(11) 0.1037(12) Uani 1 1 d .
F20 F 0.39076(14) 0.6941(4) -0.20156(12) 0.1344(16) Uani 1 1 d .
F21 F 0.32863(13) 0.6535(4) -0.19428(15) 0.163(2) Uani 1 1 d .
C17 C 0.41667(12) 0.6874(3) -0.09593(14) 0.0247(7) Uani 1 1 d .
C18 C 0.43054(14) 0.7885(4) -0.05055(15) 0.0294(8) Uani 1 1 d .
H18A H 0.4182(12) 0.871(3) -0.0619(14) 0.021(8) Uiso 1 1 d .
C19 C 0.46896(12) 0.7657(3) 0.01649(14) 0.0228(7) Uani 1 1 d .
C20 C 0.48179(14) 0.8865(3) 0.06199(16) 0.0340(8) Uani 1 1 d .
F22 F 0.45953(10) 0.8693(2) 0.09283(11) 0.0647(7) Uani 1 1 d .
F23 F 0.53678(8) 0.8986(2) 0.10882(10) 0.0564(6) Uani 1 1 d .
F24 F 0.46574(10) 1.0076(2) 0.03229(10) 0.0546(6) Uani 1 1 d .
O8 O 0.49537(8) 0.6575(2) 0.04547(9) 0.0224(5) Uani 1 1 d .
O9 O 0.18517(8) 0.3885(2) -0.04797(9) 0.0237(5) Uani 1 1 d .
N1 N 0.13715(10) 0.3629(3) -0.10401(11) 0.0233(6) Uani 1 1 d .
C21 C 0.12121(13) 0.4260(3) -0.16654(14) 0.0251(7) Uani 1 1 d .
C23 C 0.10781(17) 0.5772(4) -0.16439(18) 0.0332(8) Uani 1 1 d .
H23A H 0.0771(13) 0.593(3) -0.1622(14) 0.021(8) Uiso 1 1 d .
H23B H 0.0977(13) 0.624(3) -0.2026(16) 0.029(9) Uiso 1 1 d .
H23C H 0.1388(14) 0.615(3) -0.1251(17) 0.033(9) Uiso 1 1 d .
C22 C 0.16890(15) 0.4141(4) -0.17174(18) 0.0320(8) Uani 1 1 d .
H22A H 0.1809(12) 0.322(4) -0.1641(14) 0.019(8) Uiso 1 1 d .
H22B H 0.1978(16) 0.473(4) -0.1428(19) 0.047(11) Uiso 1 1 d .
H22C H 0.1572(14) 0.451(4) -0.2115(18) 0.040(10) Uiso 1 1 d .
C24 C 0.06890(12) 0.3370(3) -0.21655(13) 0.0241(7) Uani 1 1 d .
C25 C 0.02308(16) 0.4110(4) -0.27874(16) 0.0339(8) Uani 1 1 d .
H25A H 0.0104(14) 0.486(4) -0.2677(16) 0.046(11) Uiso 1 1 d .
H25B H -0.0111(14) 0.346(4) -0.3079(16) 0.040(9) Uiso 1 1 d .
H25C H 0.0340(14) 0.426(4) -0.3058(18) 0.044(10) Uiso 1 1 d .
C26 C 0.08309(17) 0.1987(4) -0.23212(18) 0.0328(8) Uani 1 1 d .
H26A H 0.1124(15) 0.159(4) -0.1910(19) 0.046(11) Uiso 1 1 d .
H26B H 0.0931(13) 0.218(4) -0.2579(17) 0.038(10) Uiso 1 1 d .
H26C H 0.0500(14) 0.141(4) -0.2569(16) 0.037(9) Uiso 1 1 d .
N2 N 0.05025(10) 0.3026(3) -0.17541(11) 0.0237(6) Uani 1 1 d .
O10 O 0.00129(9) 0.2582(2) -0.19962(10) 0.0330(6) Uani 1 1 d .
C27 C 0.09313(12) 0.3071(3) -0.11069(13) 0.0212(7) Uani 1 1 d .
C28 C 0.09171(12) 0.2565(3) -0.05873(13) 0.0212(7) Uani 1 1 d .
C29 C 0.04976(13) 0.1793(3) -0.06387(15) 0.0239(7) Uani 1 1 d .
H29A H 0.0157(13) 0.152(3) -0.1006(15) 0.019(8) Uiso 1 1 d .
N3 N 0.06447(10) 0.1427(3) -0.00547(11) 0.0237(6) Uani 1 1 d .
N4 N 0.11665(9) 0.1979(3) 0.03778(11) 0.0212(6) Uani 1 1 d .
C30 C 0.14940(13) 0.1709(4) 0.10823(14) 0.0258(7) Uani 1 1 d .
H30A H 0.1816(14) 0.212(3) 0.1229(15) 0.030(9) Uiso 1 1 d .
H30B H 0.1518(12) 0.070(3) 0.1125(14) 0.026(8) Uiso 1 1 d .
C31 C 0.12610(14) 0.2356(3) 0.14054(15) 0.0271(7) Uani 1 1 d .
H31A H 0.1523(12) 0.210(3) 0.1879(15) 0.031(8) Uiso 1 1 d .
H31B H 0.0936(13) 0.194(3) 0.1267(15) 0.036(9) Uiso 1 1 d .
C32 C 0.12031(18) 0.3898(4) 0.13279(19) 0.0400(9) Uani 1 1 d .
H32A H 0.1074(12) 0.431(3) 0.1544(14) 0.033(9) Uiso 1 1 d .
H32B H 0.0949(15) 0.418(4) 0.0876(18) 0.057(11) Uiso 1 1 d .
H32C H 0.1559(14) 0.435(3) 0.1512(15) 0.041(10) Uiso 1 1 d .
C33 C 0.13352(13) 0.2661(3) 0.00747(14) 0.0214(7) Uani 1 1 d .
H33A H 0.1652(13) 0.308(3) 0.0299(14) 0.024(8) Uiso 1 1 d .
O11 O 0.31767(8) 0.1221(2) 0.05035(9) 0.0260(5) Uani 1 1 d .
N5 N 0.36384(10) 0.1509(3) 0.10790(11) 0.0248(6) Uani 1 1 d .
C34 C 0.37738(14) 0.0868(3) 0.16919(14) 0.0294(8) Uani 1 1 d .
C35 C 0.39252(17) -0.0636(4) 0.16807(19) 0.0359(8) Uani 1 1 d .
H35A H 0.4245(15) -0.078(4) 0.1671(17) 0.045(10) Uiso 1 1 d .
H35B H 0.3635(16) -0.102(4) 0.1279(19) 0.047(11) Uiso 1 1 d .
H35C H 0.4022(14) -0.113(4) 0.2067(17) 0.040(10) Uiso 1 1 d .
C36 C 0.32768(17) 0.0921(5) 0.17042(19) 0.0356(9) Uani 1 1 d .
H36A H 0.3161(13) 0.178(4) 0.1661(15) 0.027(9) Uiso 1 1 d .
H36B H 0.3374(13) 0.053(4) 0.2085(18) 0.037(10) Uiso 1 1 d .
H36C H 0.2994(17) 0.040(4) 0.139(2) 0.054(12) Uiso 1 1 d .
C37 C 0.42776(13) 0.1776(3) 0.22097(14) 0.0300(8) Uani 1 1 d .
C38 C 0.41127(19) 0.3144(4) 0.23493(19) 0.0396(9) Uani 1 1 d .
H38A H 0.3811(17) 0.354(4) 0.193(2) 0.065(13) Uiso 1 1 d .
H38B H 0.4426(15) 0.369(4) 0.2602(17) 0.039(10) Uiso 1 1 d .
H38C H 0.3985(15) 0.297(4) 0.2587(19) 0.051(11) Uiso 1 1 d .
C39 C 0.47274(18) 0.1045(4) 0.28414(17) 0.0405(9) Uani 1 1 d .
H39A H 0.4896(15) 0.036(4) 0.2765(18) 0.051(12) Uiso 1 1 d .
H39B H 0.4603(15) 0.085(4) 0.3092(19) 0.059(12) Uiso 1 1 d .
H39C H 0.5053(15) 0.167(4) 0.3121(16) 0.038(10) Uiso 1 1 d .
N6 N 0.44923(10) 0.2154(3) 0.18294(11) 0.0278(6) Uani 1 1 d .
O12 O 0.49857(9) 0.2624(2) 0.21008(10) 0.0389(6) Uani 1 1 d .
C40 C 0.40888(12) 0.2089(3) 0.11782(13) 0.0240(7) Uani 1 1 d .
C41 C 0.41376(12) 0.2530(3) 0.06772(14) 0.0225(7) Uani 1 1 d .
C42 C 0.45562(13) 0.3315(3) 0.07378(15) 0.0252(7) Uani 1 1 d .
H42A H 0.4866(13) 0.368(3) 0.1076(15) 0.019(8) Uiso 1 1 d .
N7 N 0.44569(10) 0.3502(3) 0.01638(11) 0.0241(6) Uani 1 1 d .
N8 N 0.39663(9) 0.2818(3) -0.02725(11) 0.0224(6) Uani 1 1 d .
C43 C 0.37076(13) 0.2759(4) -0.09765(15) 0.0281(8) Uani 1 1 d .
H43A H 0.3939(12) 0.318(3) -0.1022(13) 0.019(8) Uiso 1 1 d .
H43B H 0.3677(12) 0.179(4) -0.1100(14) 0.030(9) Uiso 1 1 d .
C44 C 0.31508(15) 0.3477(5) -0.13876(17) 0.0430(10) Uani 1 1 d .
H44A H 0.3212(16) 0.439(4) -0.1265(19) 0.064(14) Uiso 1 1 d .
H44B H 0.2908(14) 0.311(4) -0.1300(16) 0.047(10) Uiso 1 1 d .
C45 C 0.2876(2) 0.3275(7) -0.21092(19) 0.0601(13) Uani 1 1 d .
H45A H 0.2558(17) 0.379(5) -0.234(2) 0.071(15) Uiso 1 1 d .
H45B H 0.2842(16) 0.232(4) -0.2209(18) 0.053(13) Uiso 1 1 d .
H45C H 0.3132(15) 0.355(4) -0.2221(16) 0.053(11) Uiso 1 1 d .
C46 C 0.37670(13) 0.2235(3) 0.00170(14) 0.0240(7) Uani 1 1 d .
H46A H 0.3449(13) 0.168(3) -0.0214(14) 0.026(8) 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(2) . 3
O1 Cu1 O2 87.68(8) . 3
O1 Cu1 O2 92.32(8) 3 3
O1 Cu1 O2 92.32(8) . .
O1 Cu1 O2 87.68(8) 3 .
O2 Cu1 O2 180.00(10) 3 .
O1 Cu1 N3 87.04(8) . .
O1 Cu1 N3 92.96(8) 3 .
O2 Cu1 N3 90.18(8) 3 .
O2 Cu1 N3 89.82(8) . .
O1 Cu1 N3 92.96(8) . 3
O1 Cu1 N3 87.04(8) 3 3
O2 Cu1 N3 89.82(8) 3 3
O2 Cu1 N3 90.18(8) . 3
N3 Cu1 N3 180.00(9) . 3
C2 O1 Cu1 124.36(17) . .
F3 C1 F1 108.5(3) . .
F3 C1 F2 105.2(3) . .
F1 C1 F2 106.2(3) . .
F3 C1 C2 111.2(3) . .
F1 C1 C2 114.1(2) . .
F2 C1 C2 111.0(3) . .
O1 C2 C3 128.5(3) . .
O1 C2 C1 113.2(2) . .
C3 C2 C1 118.3(3) . .
C2 C3 C4 122.3(3) . .
O2 C4 C3 127.8(3) . .
O2 C4 C5 115.6(2) . .
C3 C4 C5 116.6(3) . .
F5 C5 F6 108.0(3) . .
F5 C5 F4 107.2(2) . .
F6 C5 F4 106.0(2) . .
F5 C5 C4 113.0(2) . .
F6 C5 C4 110.2(2) . .
F4 C5 C4 112.2(2) . .
C4 O2 Cu1 124.58(18) . .
O4 Cu2 O5 178.27(7) . .
O4 Cu2 O11 85.68(8) . .
O5 Cu2 O11 94.46(8) . .
O4 Cu2 O9 92.40(8) . .
O5 Cu2 O9 87.56(8) . .
O11 Cu2 O9 176.31(6) . .
O4 Cu2 O3 85.66(8) . .
O5 Cu2 O3 92.66(8) . .
O11 Cu2 O3 81.43(8) . .
O9 Cu2 O3 101.58(7) . .
O4 Cu2 O6 95.80(8) . .
O5 Cu2 O6 85.89(8) . .
O11 Cu2 O6 97.35(8) . .
O9 Cu2 O6 79.70(7) . .
O3 Cu2 O6 178.04(7) . .
C7 O3 Cu2 122.2(2) . .
F8 C6 F9 107.2(3) . .
F8 C6 F7 107.3(3) . .
F9 C6 F7 106.4(3) . .
F8 C6 C7 115.1(3) . .
F9 C6 C7 110.0(3) . .
F7 C6 C7 110.4(3) . .
O3 C7 C8 128.0(3) . .
O3 C7 C6 114.3(3) . .
C8 C7 C6 117.7(3) . .
C9 C8 C7 122.7(3) . .
O4 C9 C8 129.0(3) . .
O4 C9 C10 112.8(3) . .
C8 C9 C10 118.2(3) . .
F10 C10 F12 107.4(3) . .
F10 C10 F11 105.2(3) . .
F12 C10 F11 106.6(3) . .
F10 C10 C9 113.0(3) . .
F12 C10 C9 113.5(3) . .
F11 C10 C9 110.6(3) . .
C9 O4 Cu2 128.5(2) . .
C12 O5 Cu2 128.2(2) . .
F13 C11 F15 110.7(3) . .
F13 C11 F14 104.2(3) . .
F15 C11 F14 102.6(3) . .
F13 C11 C12 113.5(3) . .
F15 C11 C12 114.6(3) . .
F14 C11 C12 110.1(3) . .
O5 C12 C13 129.1(3) . .
O5 C12 C11 112.5(3) . .
C13 C12 C11 118.4(3) . .
C12 C13 C14 122.7(3) . .
O6 C14 C13 128.3(3) . .
O6 C14 C15 114.0(3) . .
C13 C14 C15 117.7(3) . .
F16 C15 F17 107.1(3) . .
F16 C15 F18 106.2(3) . .
F17 C15 F18 106.6(3) . .
F16 C15 C14 111.7(3) . .
F17 C15 C14 114.5(3) . .
F18 C15 C14 110.1(3) . .
C14 O6 Cu2 121.3(2) . .
O7 Cu3 O7 180.0(2) 3_665 .
O7 Cu3 O8 92.15(8) 3_665 3_665
O7 Cu3 O8 87.85(8) . 3_665
O7 Cu3 O8 87.85(8) 3_665 .
O7 Cu3 O8 92.15(8) . .
O8 Cu3 O8 180.00(10) 3_665 .
O7 Cu3 N7 94.65(8) 3_665 3_665
O7 Cu3 N7 85.35(8) . 3_665
O8 Cu3 N7 93.76(8) 3_665 3_665
O8 Cu3 N7 86.24(8) . 3_665
O7 Cu3 N7 85.35(8) 3_665 .
O7 Cu3 N7 94.65(8) . .
O8 Cu3 N7 86.24(8) 3_665 .
O8 Cu3 N7 93.76(8) . .
N7 Cu3 N7 180.00(9) 3_665 .
C17 O7 Cu3 123.19(18) . .
F20 C16 F19 108.2(4) . .
F20 C16 F21 105.2(4) . .
F19 C16 F21 104.6(4) . .
F20 C16 C17 112.2(3) . .
F19 C16 C17 114.5(3) . .
F21 C16 C17 111.5(3) . .
O7 C17 C18 128.5(3) . .
O7 C17 C16 113.7(3) . .
C18 C17 C16 117.8(3) . .
C17 C18 C19 122.1(3) . .
O8 C19 C18 128.5(3) . .
O8 C19 C20 114.2(3) . .
C18 C19 C20 117.4(3) . .
F22 C20 F24 108.4(3) . .
F22 C20 F23 105.9(3) . .
F24 C20 F23 105.3(3) . .
F22 C20 C19 112.0(3) . .
F24 C20 C19 113.8(3) . .
F23 C20 C19 111.0(3) . .
C19 O8 Cu3 122.76(18) . .
N1 O9 Cu2 124.63(17) . .
O9 N1 C27 124.6(2) . .
O9 N1 C21 121.8(2) . .
C27 N1 C21 111.9(2) . .
N1 C21 C22 110.6(3) . .
N1 C21 C23 105.8(2) . .
C22 C21 C23 111.0(3) . .
N1 C21 C24 99.7(2) . .
C22 C21 C24 115.1(3) . .
C23 C21 C24 113.6(3) . .
N2 C24 C25 110.8(3) . .
N2 C24 C26 105.7(3) . .
C25 C24 C26 111.0(3) . .
N2 C24 C21 99.5(2) . .
C25 C24 C21 115.5(3) . .
C26 C24 C21 113.3(3) . .
O10 N2 C27 124.9(2) . .
O10 N2 C24 122.9(2) . .
C27 N2 C24 111.7(2) . .
N1 C27 N2 107.9(2) . .
N1 C27 C28 126.5(3) . .
N2 C27 C28 125.6(3) . .
C33 C28 C29 104.7(3) . .
C33 C28 C27 126.9(3) . .
C29 C28 C27 128.3(3) . .
N3 C29 C28 111.5(3) . .
C29 N3 N4 104.4(2) . .
C29 N3 Cu1 118.47(19) . .
N4 N3 Cu1 137.09(17) . .
C33 N4 N3 112.0(2) . .
C33 N4 C30 126.6(3) . .
N3 N4 C30 121.2(2) . .
N4 C30 C31 114.4(3) . .
C32 C31 C30 113.3(3) . .
N4 C33 C28 107.4(3) . .
N5 O11 Cu2 123.27(17) . .
O11 N5 C40 124.6(2) . .
O11 N5 C34 121.8(2) . .
C40 N5 C34 111.6(2) . .
N5 C34 C36 111.0(3) . .
N5 C34 C35 105.7(2) . .
C36 C34 C35 109.9(3) . .
N5 C34 C37 99.8(2) . .
C36 C34 C37 115.5(3) . .
C35 C34 C37 114.0(3) . .
N6 C37 C39 110.4(3) . .
N6 C37 C38 105.5(3) . .
C39 C37 C38 111.1(3) . .
N6 C37 C34 99.4(2) . .
C39 C37 C34 115.6(3) . .
C38 C37 C34 113.8(3) . .
O12 N6 C40 124.8(3) . .
O12 N6 C37 122.9(2) . .
C40 N6 C37 111.9(2) . .
N5 C40 N6 107.9(3) . .
N5 C40 C41 126.0(3) . .
N6 C40 C41 126.1(3) . .
C46 C41 C42 104.9(3) . .
C46 C41 C40 126.0(3) . .
C42 C41 C40 129.1(3) . .
N7 C42 C41 111.5(3) . .
C42 N7 N8 104.5(2) . .
C42 N7 Cu3 123.7(2) . .
N8 N7 Cu3 131.33(17) . .
C46 N8 N7 112.1(2) . .
C46 N8 C43 125.7(3) . .
N7 N8 C43 122.2(2) . .
N8 C43 C44 112.5(3) . .
C43 C44 C45 110.6(4) . .
N8 C46 C41 107.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9538(18) .
Cu1 O1 1.9538(18) 3
Cu1 O2 1.9715(19) 3
Cu1 O2 1.9715(19) .
Cu1 N3 2.448(2) .
Cu1 N3 2.448(2) 3
O1 C2 1.262(3) .
C1 F3 1.312(4) .
C1 F1 1.314(4) .
C1 F2 1.339(4) .
C1 C2 1.521(4) .
C2 C3 1.368(4) .
C3 C4 1.400(4) .
C4 O2 1.242(3) .
C4 C5 1.526(4) .
C5 F5 1.309(3) .
C5 F6 1.331(4) .
C5 F4 1.336(3) .
Cu2 O4 1.958(2) .
Cu2 O5 1.963(2) .
Cu2 O11 2.044(2) .
Cu2 O9 2.047(2) .
Cu2 O3 2.236(2) .
Cu2 O6 2.242(2) .
O3 C7 1.229(4) .
C6 F8 1.316(4) .
C6 F9 1.327(4) .
C6 F7 1.332(4) .
C6 C7 1.530(5) .
C7 C8 1.399(5) .
C8 C9 1.374(5) .
C9 O4 1.261(4) .
C9 C10 1.521(5) .
C10 F10 1.300(4) .
C10 F12 1.313(4) .
C10 F11 1.319(4) .
O5 C12 1.259(4) .
C11 F13 1.259(4) .
C11 F15 1.311(4) .
C11 F14 1.342(4) .
C11 C12 1.522(5) .
C12 C13 1.380(4) .
C13 C14 1.396(5) .
C14 O6 1.232(4) .
C14 C15 1.531(5) .
C15 F16 1.318(4) .
C15 F17 1.320(4) .
C15 F18 1.326(4) .
Cu3 O7 1.9696(19) 3_665
Cu3 O7 1.9696(19) .
Cu3 O8 1.9702(19) 3_665
Cu3 O8 1.9702(19) .
Cu3 N7 2.398(2) 3_665
Cu3 N7 2.398(2) .
O7 C17 1.254(4) .
C16 F20 1.261(4) .
C16 F19 1.275(4) .
C16 F21 1.283(4) .
C16 C17 1.526(4) .
C17 C18 1.376(5) .
C18 C19 1.391(4) .
C19 O8 1.250(3) .
C19 C20 1.525(4) .
C20 F22 1.316(4) .
C20 F24 1.318(4) .
C20 F23 1.338(4) .
O9 N1 1.305(3) .
N1 C27 1.340(4) .
N1 C21 1.495(4) .
C21 C22 1.520(4) .
C21 C23 1.525(5) .
C21 C24 1.556(4) .
C24 N2 1.497(4) .
C24 C25 1.515(4) .
C24 C26 1.527(5) .
N2 O10 1.277(3) .
N2 C27 1.353(4) .
C27 C28 1.440(4) .
C28 C33 1.375(4) .
C28 C29 1.400(4) .
C29 N3 1.325(4) .
N3 N4 1.369(3) .
N4 C33 1.329(4) .
N4 C30 1.465(4) .
C30 C31 1.503(4) .
C31 C32 1.499(5) .
O11 N5 1.306(3) .
N5 C40 1.339(4) .
N5 C34 1.496(4) .
C34 C36 1.512(5) .
C34 C35 1.528(5) .
C34 C37 1.548(4) .
C37 N6 1.500(4) .
C37 C39 1.517(5) .
C37 C38 1.528(5) .
N6 O12 1.282(3) .
N6 C40 1.347(4) .
C40 C41 1.439(4) .
C41 C46 1.381(4) .
C41 C42 1.394(4) .
C42 N7 1.322(4) .
N7 N8 1.368(3) .
N8 C46 1.326(4) .
N8 C43 1.470(4) .
C43 C44 1.504(5) .
C44 C45 1.513(5) .
