#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339138.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_4339138
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                 126.5190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.263(2)
_cell_length_b                   9.6656(6)
_cell_length_c                   25.6609(15)
_cell_measurement_reflns_used    7359
_cell_measurement_temperature    205(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.27
_cell_volume                     6032.3(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      205(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0469
_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            25168
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00000(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          3.190
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1004P)²+0.1403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                6231
_reflns_number_total             8670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014385-file002.cif
_cod_data_source_block           205
_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               4339138
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 0.03174(16) Uani 1 2 d S
O1 O -0.05822(8) 0.0642(2) -0.08737(9) 0.0348(5) Uani 1 1 d .
C1 C -0.12943(16) 0.1950(4) -0.17295(16) 0.0482(9) Uani 1 1 d .
F1 F -0.1656(7) 0.291(3) -0.1841(12) 0.075(5) Uani 0.50 1 d P
F2 F -0.1566(5) 0.0867(8) -0.2038(5) 0.087(5) Uani 0.50 1 d P
F3 F -0.1039(8) 0.241(2) -0.1954(8) 0.117(7) Uani 0.50 1 d P
F1A F -0.1638(6) 0.0915(14) -0.1984(7) 0.101(5) Uani 0.50 1 d P
F2A F -0.1076(9) 0.196(2) -0.2042(9) 0.093(6) Uani 0.50 1 d P
F3A F -0.1563(9) 0.305(3) -0.1885(13) 0.107(8) Uani 0.50 1 d P
C2 C -0.08666(12) 0.1709(3) -0.09974(14) 0.0343(7) Uani 1 1 d .
C3 C -0.08361(15) 0.2616(4) -0.05731(16) 0.0441(9) Uani 1 1 d .
H3A H -0.1041(11) 0.324(3) -0.0716(13) 0.028(9) Uiso 1 1 d .
C4 C -0.04514(12) 0.2507(3) 0.00936(14) 0.0337(7) Uani 1 1 d .
C5 C -0.04283(15) 0.3682(4) 0.05031(17) 0.0441(8) Uani 1 1 d .
F4 F -0.0915(4) 0.4060(11) 0.0340(6) 0.077(4) Uani 0.50 1 d P
F5 F -0.0170(5) 0.3382(14) 0.1144(6) 0.069(3) Uani 0.50 1 d P
F6 F -0.0233(6) 0.4841(14) 0.0426(5) 0.052(2) Uani 0.50 1 d P
F4A F -0.0172(8) 0.333(2) 0.1056(8) 0.161(8) Uani 0.50 1 d P
F5A F -0.0913(3) 0.4186(11) 0.0267(4) 0.071(4) Uani 0.50 1 d P
F6A F -0.0127(7) 0.4667(17) 0.0523(7) 0.114(6) Uani 0.50 1 d P
O2 O -0.01114(8) 0.1564(2) 0.04021(9) 0.0335(5) Uani 1 1 d .
Cu2 Cu 0.251948(12) 0.25393(3) -0.001400(14) 0.02999(14) Uani 1 1 d .
O3 O 0.24195(9) 0.1533(2) -0.08158(10) 0.0493(6) Uani 1 1 d .
C6 C 0.2350(2) -0.0288(5) -0.1452(2) 0.0743(12) Uani 1 1 d .
F7 F 0.21025(15) 0.0514(4) -0.19730(13) 0.1259(11) Uani 1 1 d .
F8 F 0.21589(14) -0.1537(3) -0.16499(14) 0.1120(10) Uani 1 1 d .
F9 F 0.28774(12) -0.0330(3) -0.12063(15) 0.1103(10) Uani 1 1 d .
C7 C 0.22756(13) 0.0301(4) -0.09569(16) 0.0468(8) Uani 1 1 d .
C8 C 0.20665(15) -0.0556(4) -0.07213(19) 0.0543(10) Uani 1 1 d .
H8A H 0.1972(13) -0.143(4) -0.0864(15) 0.046(10) Uiso 1 1 d .
C9 C 0.19946(13) -0.0129(4) -0.02647(17) 0.0446(8) Uani 1 1 d .
C10 C 0.1743(2) -0.1144(4) -0.0058(2) 0.0625(11) Uani 1 1 d .
F10 F 0.2053(6) -0.1104(18) 0.0618(7) 0.135(6) Uani 0.50 1 d P
F11 F 0.1276(6) -0.0840(18) -0.0269(10) 0.122(8) Uani 0.50 1 d P
F12 F 0.1868(7) -0.2422(17) -0.0046(13) 0.078(5) Uani 0.50 1 d P
F12A F 0.1168(7) -0.1191(18) -0.0528(10) 0.110(6) Uani 0.50 1 d P
F10A F 0.1784(6) -0.0834(15) 0.0422(7) 0.099(5) Uani 0.50 1 d P
F11A F 0.1799(8) -0.2444(15) -0.0175(12) 0.079(5) Uani 0.50 1 d P
O4 O 0.21019(8) 0.1024(2) 0.00069(11) 0.0447(6) Uani 1 1 d .
O5 O 0.29338(8) 0.4056(2) -0.00484(10) 0.0423(5) Uani 1 1 d .
C11 C 0.32708(19) 0.6232(4) -0.0010(3) 0.0625(11) Uani 1 1 d .
F13 F 0.3666(3) 0.5815(8) 0.0009(4) 0.066(2) Uani 0.50 1 d P
F14 F 0.2856(3) 0.6413(10) -0.0681(4) 0.081(3) Uani 0.50 1 d P
F15 F 0.3345(8) 0.7481(16) 0.0218(9) 0.092(5) Uani 0.50 1 d P
F13A F 0.3236(7) 0.7495(15) 0.0093(9) 0.084(5) Uani 0.50 1 d P
F14A F 0.3190(8) 0.6025(14) -0.0502(7) 0.202(9) Uani 0.50 1 d P
F15A F 0.3855(4) 0.6111(13) 0.0435(7) 0.178(6) Uani 0.50 1 d P
C12 C 0.30446(12) 0.5214(3) 0.02228(16) 0.0422(8) Uani 1 1 d .
C13 C 0.29784(14) 0.5642(4) 0.06847(17) 0.0479(9) Uani 1 1 d .
H13A H 0.3073(12) 0.655(4) 0.0833(15) 0.047(9) Uiso 1 1 d .
C14 C 0.27720(12) 0.4797(4) 0.09272(15) 0.0428(8) Uani 1 1 d .
C15 C 0.26867(17) 0.5404(5) 0.14077(19) 0.0668(11) Uani 1 1 d .
F16 F 0.28711(15) 0.4600(4) 0.19039(14) 0.1293(12) Uani 1 1 d .
F17 F 0.29054(14) 0.6627(3) 0.16274(15) 0.1207(12) Uani 1 1 d .
F18 F 0.21542(11) 0.5576(3) 0.11254(13) 0.1005(9) Uani 1 1 d .
O6 O 0.26382(8) 0.3558(3) 0.07978(10) 0.0492(6) Uani 1 1 d .
Cu3 Cu 0.5000 0.5000 0.0000 0.03250(16) Uani 1 2 d S
O7 O 0.43746(8) 0.5684(2) -0.08566(9) 0.0390(5) Uani 1 1 d .
C16 C 0.37619(17) 0.7261(5) -0.16609(18) 0.0597(10) Uani 1 1 d .
F19 F 0.3501(6) 0.8346(14) -0.1779(7) 0.100(6) Uani 0.50 1 d P
F20 F 0.4010(6) 0.7359(16) -0.1955(6) 0.122(6) Uani 0.50 1 d P
F21 F 0.3406(5) 0.6292(12) -0.1988(4) 0.108(3) Uani 0.50 1 d P
F19A F 0.3731(7) 0.8578(14) -0.1758(7) 0.121(7) Uani 0.50 1 d P
F20A F 0.3823(6) 0.6607(15) -0.2025(5) 0.108(5) Uani 0.50 1 d P
F21A F 0.3273(4) 0.6927(18) -0.1824(5) 0.121(4) Uani 0.50 1 d P
C17 C 0.41822(12) 0.6880(3) -0.09510(14) 0.0393(8) Uani 1 1 d .
C18 C 0.43118(15) 0.7873(4) -0.04930(16) 0.0458(9) Uani 1 1 d .
H18A H 0.4171(12) 0.866(3) -0.0613(13) 0.034(9) Uiso 1 1 d .
C19 C 0.46870(13) 0.7650(3) 0.01689(15) 0.0365(7) Uani 1 1 d .
C20 C 0.48023(19) 0.8840(4) 0.06218(19) 0.0545(10) Uani 1 1 d .
F22 F 0.4645(5) 0.8613(13) 0.0979(4) 0.076(3) Uani 0.50 1 d P
F23 F 0.5353(4) 0.9008(11) 0.1063(6) 0.071(3) Uani 0.50 1 d P
F24 F 0.4740(5) 1.0064(12) 0.0372(7) 0.074(4) Uani 0.50 1 d P
F22A F 0.4600(5) 0.9978(11) 0.0333(6) 0.106(5) Uani 0.50 1 d P
F23A F 0.5292(6) 0.8834(15) 0.1123(6) 0.167(7) Uani 0.50 1 d P
F24A F 0.4472(8) 0.8768(14) 0.0778(8) 0.185(8) Uani 0.50 1 d P
O8 O 0.49515(8) 0.6566(2) 0.04517(9) 0.0355(5) Uani 1 1 d .
O9 O 0.18212(8) 0.3886(2) -0.05088(10) 0.0407(5) Uani 1 1 d .
N1 N 0.13498(11) 0.3646(3) -0.10578(12) 0.0381(6) Uani 1 1 d .
C21 C 0.11958(14) 0.4265(3) -0.16801(14) 0.0434(8) Uani 1 1 d .
C23 C 0.1064(2) 0.5769(4) -0.1665(2) 0.0560(10) Uani 1 1 d .
H23A H 0.1376(15) 0.610(4) -0.1267(18) 0.057(11) Uiso 1 1 d .
H23B H 0.0774(15) 0.589(4) -0.1613(17) 0.065(12) Uiso 1 1 d .
H23C H 0.0996(13) 0.615(3) -0.2020(16) 0.046(10) Uiso 1 1 d .
C22 C 0.16714(18) 0.4127(5) -0.1728(2) 0.0551(10) Uani 1 1 d .
H22A H 0.1984(16) 0.468(4) -0.1434(18) 0.064(12) Uiso 1 1 d .
H22B H 0.1567(14) 0.449(4) -0.2091(19) 0.063(12) Uiso 1 1 d .
H22C H 0.1809(14) 0.308(4) -0.1672(17) 0.066(11) Uiso 1 1 d .
C24 C 0.06846(13) 0.3378(3) -0.21708(15) 0.0424(8) Uani 1 1 d .
C25 C 0.02355(19) 0.4132(5) -0.2780(2) 0.0569(10) Uani 1 1 d .
H25B H 0.0358(14) 0.425(4) -0.3028(18) 0.065(12) Uiso 1 1 d .
H25A H -0.0079(15) 0.357(4) -0.3041(17) 0.057(11) Uiso 1 1 d .
H25C H 0.0149(14) 0.494(4) -0.2675(17) 0.063(12) Uiso 1 1 d .
C26 C 0.0820(2) 0.2007(4) -0.2331(2) 0.0539(10) Uani 1 1 d .
H26A H 0.0475(14) 0.143(4) -0.2565(16) 0.053(10) Uiso 1 1 d .
H26B H 0.1102(15) 0.156(4) -0.1957(19) 0.062(12) Uiso 1 1 d .
H26C H 0.0935(13) 0.220(4) -0.2565(17) 0.050(11) Uiso 1 1 d .
N2 N 0.04988(11) 0.3033(3) -0.17598(12) 0.0414(6) Uani 1 1 d .
O10 O 0.00179(10) 0.2583(2) -0.19982(11) 0.0554(6) Uani 1 1 d .
C27 C 0.09196(12) 0.3074(3) -0.11216(14) 0.0357(7) Uani 1 1 d .
C28 C 0.09050(13) 0.2561(3) -0.06079(15) 0.0357(7) Uani 1 1 d .
C29 C 0.04928(14) 0.1796(3) -0.06461(17) 0.0398(8) Uani 1 1 d .
H29A H 0.0188(11) 0.156(3) -0.0986(13) 0.022(8) Uiso 1 1 d .
N3 N 0.06340(10) 0.1428(3) -0.00745(12) 0.0388(6) Uani 1 1 d .
N4 N 0.11487(10) 0.1974(3) 0.03518(12) 0.0376(6) Uani 1 1 d .
C30 C 0.14733(14) 0.1701(4) 0.10465(14) 0.0495(9) Uani 1 1 d .
H30A H 0.1844 0.2036 0.1248 0.037(8) Uiso 1 1 calc R
H30B H 0.1495 0.0707 0.1111 0.087(14) Uiso 1 1 calc R
C31 C 0.12606(15) 0.2335(4) 0.13890(16) 0.0569(10) Uani 1 1 d .
H31A H 0.0900 0.1956 0.1213 0.066(11) Uiso 1 1 calc R
H31B H 0.1504 0.2096 0.1845 0.096(14) Uiso 1 1 calc R
C32 C 0.1220(2) 0.3852(4) 0.1323(2) 0.0805(13) Uani 1 1 d .
H32A H 0.1085 0.4218 0.1552 0.119(18) Uiso 1 1 calc R
H32B H 0.0971 0.4094 0.0872 0.14(2) Uiso 1 1 calc R
H32C H 0.1576 0.4233 0.1501 0.14(2) Uiso 1 1 calc R
C33 C 0.13138(14) 0.2657(3) 0.00442(16) 0.0353(8) Uani 1 1 d .
H33A H 0.1622(11) 0.306(3) 0.0267(13) 0.024(8) Uiso 1 1 d .
O11 O 0.32065(9) 0.1162(2) 0.05185(10) 0.0436(5) Uani 1 1 d .
N5 N 0.36609(11) 0.1451(3) 0.10794(11) 0.0402(6) Uani 1 1 d .
C34 C 0.37975(15) 0.0829(4) 0.16945(15) 0.0472(9) Uani 1 1 d .
C35 C 0.3953(2) -0.0667(4) 0.1689(2) 0.0577(10) Uani 1 1 d .
H35A H 0.3639(16) -0.104(4) 0.127(2) 0.069(12) Uiso 1 1 d .
H35B H 0.3998(14) -0.108(4) 0.2032(17) 0.058(11) Uiso 1 1 d .
H35C H 0.4240(15) -0.072(4) 0.1652(16) 0.055(11) Uiso 1 1 d .
C36 C 0.33012(19) 0.0896(5) 0.1708(2) 0.0577(11) Uani 1 1 d .
H36A H 0.3027(19) 0.034(5) 0.141(2) 0.090(16) Uiso 1 1 d .
H36B H 0.3194(14) 0.193(5) 0.1673(17) 0.066(12) Uiso 1 1 d .
H36C H 0.3397(13) 0.048(4) 0.2092(17) 0.052(10) Uiso 1 1 d .
C37 C 0.42875(14) 0.1748(4) 0.21957(15) 0.0466(8) Uani 1 1 d .
C38 C 0.4126(2) 0.3104(5) 0.2335(2) 0.0605(11) Uani 1 1 d .
H38A H 0.4480(16) 0.370(4) 0.2575(18) 0.068(12) Uiso 1 1 d .
H38B H 0.4015(15) 0.294(4) 0.2546(19) 0.060(13) Uiso 1 1 d .
H38C H 0.3835(15) 0.351(4) 0.1957(19) 0.059(11) Uiso 1 1 d .
C39 C 0.4735(2) 0.1023(5) 0.2816(2) 0.0623(11) Uani 1 1 d .
H39A H 0.5043(17) 0.160(4) 0.3104(19) 0.073(13) Uiso 1 1 d .
H39B H 0.4865(14) 0.027(4) 0.2732(17) 0.058(12) Uiso 1 1 d .
H39C H 0.4622(16) 0.089(4) 0.305(2) 0.076(14) Uiso 1 1 d .
N6 N 0.44963(11) 0.2129(3) 0.18128(12) 0.0445(7) Uani 1 1 d .
O12 O 0.49750(10) 0.2621(3) 0.20714(11) 0.0592(7) Uani 1 1 d .
C40 C 0.40950(13) 0.2052(3) 0.11680(14) 0.0381(7) Uani 1 1 d .
C41 C 0.41376(12) 0.2514(3) 0.06699(14) 0.0347(7) Uani 1 1 d .
C42 C 0.45460(13) 0.3323(3) 0.07211(15) 0.0380(8) Uani 1 1 d .
H42A H 0.4829(12) 0.375(3) 0.1079(14) 0.035(8) Uiso 1 1 d .
N7 N 0.44456(10) 0.3529(3) 0.01526(12) 0.0382(6) Uani 1 1 d .
N8 N 0.39688(10) 0.2836(3) -0.02748(11) 0.0380(6) Uani 1 1 d .
C43 C 0.37171(13) 0.2787(4) -0.09729(14) 0.0506(9) Uani 1 1 d .
H43A H 0.3675 0.1829 -0.1107 0.101(16) Uiso 1 1 calc R
H43B H 0.3962 0.3232 -0.1049 0.049(9) Uiso 1 1 calc R
C44 C 0.31774(15) 0.3470(6) -0.13713(16) 0.0743(13) Uani 1 1 d .
H44A H 0.3223 0.4451 -0.1271 0.14(2) Uiso 1 1 calc R
H44B H 0.2943 0.3090 -0.1266 0.062(10) Uiso 1 1 calc R
C45 C 0.2900(2) 0.3278(7) -0.20966(17) 0.0991(18) Uani 1 1 d .
H45B H 0.2552 0.3747 -0.2342 0.15(3) Uiso 1 1 calc R
H45C H 0.2843 0.2310 -0.2200 0.099(18) Uiso 1 1 calc R
H45D H 0.3130 0.3657 -0.2203 0.114(17) Uiso 1 1 calc R
C46 C 0.37764(14) 0.2232(4) 0.00187(15) 0.0379(8) Uani 1 1 d .
H46A H 0.3470(12) 0.175(3) -0.0220(13) 0.031(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 87.77(8) . 3
O1 Cu1 O2 92.23(8) 3 3
O1 Cu1 O2 92.23(8) . .
O1 Cu1 O2 87.77(8) 3 .
O2 Cu1 O2 180.00(10) 3 .
O1 Cu1 N3 93.14(8) . 3
O1 Cu1 N3 86.86(8) 3 3
O2 Cu1 N3 89.69(8) 3 3
O2 Cu1 N3 90.31(8) . 3
O1 Cu1 N3 86.86(8) . .
O1 Cu1 N3 93.14(8) 3 .
O2 Cu1 N3 90.31(8) 3 .
O2 Cu1 N3 89.69(8) . .
N3 Cu1 N3 180.00(14) 3 .
C2 O1 Cu1 124.39(18) . .
F2A C1 F1A 103.9(11) . .
F2A C1 F3A 105.6(17) . .
F1A C1 F3A 108.7(14) . .
F2A C1 F3 21.1(16) . .
F1A C1 F3 123.6(12) . .
F3A C1 F3 90.7(16) . .
F2A C1 F1 120.9(15) . .
F1A C1 F1 96.9(14) . .
F3A C1 F1 17(3) . .
F3 C1 F1 107.3(16) . .
F2A C1 F2 89.9(12) . .
F1A C1 F2 14.4(12) . .
F3A C1 F2 116.4(14) . .
F3 C1 F2 110.1(11) . .
F1 C1 F2 107.3(13) . .
F2A C1 C2 112.7(10) . .
F1A C1 C2 109.6(7) . .
F3A C1 C2 115.6(13) . .
F3 C1 C2 107.9(9) . .
F1 C1 C2 110.8(11) . .
F2 C1 C2 113.4(5) . .
F1A F1 F3A 101(8) . .
F1A F1 C1 41.1(10) . .
F3A F1 C1 70(7) . .
F2A F2 F1A 133(4) . .
F2A F2 C1 45.8(7) . .
F1A F2 C1 88(4) . .
F2A F3 C1 82(4) . .
F2A F3 F3A 113(5) . .
C1 F3 F3A 43.9(12) . .
F1 F1A C1 42.1(7) . .
F1 F1A F2 109(4) . .
C1 F1A F2 77(4) . .
F1 F1A F3A 10.5(13) . .
C1 F1A F3A 34.8(7) . .
F2 F1A F3A 98(4) . .
F1 F1A F2A 69.4(9) . .
C1 F1A F2A 38.1(6) . .
F2 F1A F2A 41(4) . .
F3A F1A F2A 59.1(9) . .
F2 F2A C1 44.3(7) . .
F2 F2A F3 120(4) . .
C1 F2A F3 77(3) . .
F2 F2A F1A 6.6(6) . .
C1 F2A F1A 38.0(7) . .
F3 F2A F1A 113(4) . .
F1 F3A C1 93(8) . .
F1 F3A F3 138(9) . .
C1 F3A F3 45.5(9) . .
F1 F3A F1A 69(8) . .
C1 F3A F1A 36.5(10) . .
F3 F3A F1A 71.7(12) . .
O1 C2 C3 128.2(3) . .
O1 C2 C1 112.7(3) . .
C3 C2 C1 119.2(3) . .
C2 C3 C4 123.2(3) . .
O2 C4 C3 127.6(3) . .
O2 C4 C5 115.3(3) . .
C3 C4 C5 117.1(3) . .
F4A C5 F5A 114.6(10) . .
F4A C5 F6A 102.7(12) . .
F5A C5 F6A 108.3(10) . .
F4A C5 F6 112.7(11) . .
F5A C5 F6 95.3(8) . .
F6A C5 F6 13.6(13) . .
F4A C5 F4 105.7(11) . .
F5A C5 F4 9.9(8) . .
F6A C5 F4 115.7(9) . .
F6 C5 F4 103.2(8) . .
F4A C5 F5 6.6(14) . .
F5A C5 F5 108.6(7) . .
F6A C5 F5 102.8(9) . .
F6 C5 F5 111.6(8) . .
F4 C5 F5 99.9(7) . .
F4A C5 C4 109.7(9) . .
F5A C5 C4 112.5(5) . .
F6A C5 C4 108.6(7) . .
F6 C5 C4 111.6(5) . .
F4 C5 C4 113.8(6) . .
F5 C5 C4 115.5(6) . .
C4 O2 Cu1 124.32(18) . .
O4 Cu2 O5 179.17(7) . .
O4 Cu2 O3 87.81(9) . .
O5 Cu2 O3 91.43(9) . .
O4 Cu2 O9 92.63(8) . .
O5 Cu2 O9 87.17(8) . .
O3 Cu2 O9 100.51(8) . .
O4 Cu2 O11 85.12(8) . .
O5 Cu2 O11 95.11(8) . .
O3 Cu2 O11 81.85(8) . .
O9 Cu2 O11 176.70(6) . .
O4 Cu2 O6 93.14(9) . .
O5 Cu2 O6 87.62(9) . .
O3 Cu2 O6 178.72(7) . .
O9 Cu2 O6 80.31(8) . .
O11 Cu2 O6 97.38(8) . .
C7 O3 Cu2 122.8(2) . .
F7 C6 F8 107.2(4) . .
F7 C6 F9 107.1(4) . .
F8 C6 F9 106.6(4) . .
F7 C6 C7 110.4(4) . .
F8 C6 C7 114.8(4) . .
F9 C6 C7 110.4(3) . .
O3 C7 C8 128.2(3) . .
O3 C7 C6 113.6(3) . .
C8 C7 C6 118.3(4) . .
C9 C8 C7 122.6(4) . .
O4 C9 C8 128.5(3) . .
O4 C9 C10 113.6(3) . .
C8 C9 C10 118.0(3) . .
F10A C10 F11 77.2(12) . .
F10A C10 F11A 121.2(13) . .
F11 C10 F11A 113.7(12) . .
F10A C10 F12 111.4(14) . .
F11 C10 F12 119.5(11) . .
F11A C10 F12 12(2) . .
F10A C10 F10 30.2(9) . .
F11 C10 F10 106.8(12) . .
F11A C10 F10 103.0(13) . .
F12 C10 F10 91.5(14) . .
F10A C10 F12A 101.9(11) . .
F11 C10 F12A 26.7(15) . .
F11A C10 F12A 92.1(12) . .
F12 C10 F12A 100.7(12) . .
F10 C10 F12A 129.5(11) . .
F10A C10 C9 115.5(7) . .
F11 C10 C9 112.5(9) . .
F11A C10 C9 112.1(10) . .
F12 C10 C9 115.4(9) . .
F10 C10 C9 108.1(8) . .
F12A C10 C9 110.1(10) . .
F10A F10 C10 59.1(17) . .
F12A F11 C10 94(3) . .
F12A F11 F10A 140(4) . .
C10 F11 F10A 51.1(8) . .
F11 F12A C10 59(2) . .
F10 F10A C10 90.7(19) . .
F10 F10A F11 141(2) . .
C10 F10A F11 51.7(8) . .
C9 O4 Cu2 127.6(2) . .
C12 O5 Cu2 127.5(2) . .
F14A C11 F13A 114.0(12) . .
F14A C11 F13 63.6(9) . .
F13A C11 F13 120.4(10) . .
F14A C11 F15 121.3(11) . .
F13A C11 F15 13.0(15) . .
F13 C11 F15 112.4(10) . .
F14A C11 F15A 102.5(10) . .
F13A C11 F15A 97.4(10) . .
F13 C11 F15A 40.0(6) . .
F15 C11 F15A 85.2(11) . .
F14A C11 F14 39.8(11) . .
F13A C11 F14 90.6(10) . .
F13 C11 F14 103.0(7) . .
F15 C11 F14 102.9(9) . .
F15A C11 F14 139.8(8) . .
F14A C11 C12 118.1(6) . .
F13A C11 C12 115.5(10) . .
F13 C11 C12 115.4(5) . .
F15 C11 C12 115.1(9) . .
F15A C11 C12 105.5(6) . .
F14 C11 C12 106.2(5) . .
F14A F13 F15A 134.1(14) . .
F14A F13 C11 54.9(6) . .
F15A F13 C11 81.2(10) . .
F14A F14 C11 54.3(9) . .
F14A F14 F13A 84.2(12) . .
C11 F14 F13A 41.6(6) . .
C11 F15 F15A 50.3(7) . .
C11 F13A F14 47.8(7) . .
F13 F14A C11 61.5(8) . .
F13 F14A F14 146.6(17) . .
C11 F14A F14 85.9(14) . .
F13 F15A C11 58.9(8) . .
F13 F15A F15 92.8(12) . .
C11 F15A F15 44.5(7) . .
O5 C12 C13 128.1(3) . .
O5 C12 C11 113.4(3) . .
C13 C12 C11 118.5(3) . .
C14 C13 C12 123.1(3) . .
O6 C14 C13 127.7(3) . .
O6 C14 C15 113.8(3) . .
C13 C14 C15 118.5(3) . .
F16 C15 F17 107.8(4) . .
F16 C15 F18 106.5(4) . .
F17 C15 F18 105.1(4) . .
F16 C15 C14 112.5(4) . .
F17 C15 C14 114.4(3) . .
F18 C15 C14 110.1(3) . .
C14 O6 Cu2 123.0(2) . .
O8 Cu3 O8 180.00(10) 3_665 .
O8 Cu3 O7 92.29(8) 3_665 3_665
O8 Cu3 O7 87.71(8) . 3_665
O8 Cu3 O7 87.71(8) 3_665 .
O8 Cu3 O7 92.29(8) . .
O7 Cu3 O7 180.0(2) 3_665 .
O8 Cu3 N7 86.84(8) 3_665 .
O8 Cu3 N7 93.16(8) . .
O7 Cu3 N7 85.41(8) 3_665 .
O7 Cu3 N7 94.59(8) . .
O8 Cu3 N7 93.16(8) 3_665 3_665
O8 Cu3 N7 86.84(8) . 3_665
O7 Cu3 N7 94.59(8) 3_665 3_665
O7 Cu3 N7 85.41(8) . 3_665
N7 Cu3 N7 180.00(14) . 3_665
C17 O7 Cu3 123.52(19) . .
F20A C16 F19 127.8(8) . .
F20A C16 F21 65.0(7) . .
F19 C16 F21 107.0(9) . .
F20A C16 F20 39.2(7) . .
F19 C16 F20 107.0(9) . .
F21 C16 F20 102.4(8) . .
F20A C16 F19A 112.8(10) . .
F19 C16 F19A 32.3(9) . .
F21 C16 F19A 130.9(8) . .
F20 C16 F19A 79.8(9) . .
F20A C16 F21A 106.3(9) . .
F19 C16 F21A 72.3(8) . .
F21 C16 F21A 43.2(6) . .
F20 C16 F21A 137.4(8) . .
F19A C16 F21A 104.0(8) . .
F20A C16 C17 112.9(6) . .
F19 C16 C17 117.1(7) . .
F21 C16 C17 112.4(5) . .
F20 C16 C17 109.8(6) . .
F19A C16 C17 112.6(8) . .
F21A C16 C17 107.5(6) . .
F19A F19 C16 78.0(17) . .
F19A F19 F21A 133(2) . .
C16 F19 F21A 56.3(6) . .
F20A F20 C16 63.0(11) . .
F20A F20 F19A 105.2(16) . .
C16 F20 F19A 48.6(7) . .
F21A F21 C16 69.9(11) . .
F21A F21 F20A 122.7(16) . .
C16 F21 F20A 55.4(6) . .
F19 F19A C16 69.7(18) . .
F19 F19A F20 114(2) . .
C16 F19A F20 51.6(7) . .
F20 F20A C16 77.7(13) . .
F20 F20A F21 133.7(18) . .
C16 F20A F21 59.7(6) . .
F21 F21A C16 66.9(10) . .
F21 F21A F19 108.8(15) . .
C16 F21A F19 51.4(6) . .
O7 C17 C18 127.8(3) . .
O7 C17 C16 114.6(3) . .
C18 C17 C16 117.5(3) . .
C17 C18 C19 123.0(3) . .
O8 C19 C18 127.8(3) . .
O8 C19 C20 114.4(3) . .
C18 C19 C20 117.8(3) . .
F22A C20 F23A 118.0(10) . .
F22A C20 F22 108.3(9) . .
F23A C20 F22 89.0(9) . .
F22A C20 F24A 92.0(10) . .
F23A C20 F24A 110.2(11) . .
F22 C20 F24A 22.1(11) . .
F22A C20 F24 17.1(10) . .
F23A C20 F24 104.1(10) . .
F22 C20 F24 120.1(8) . .
F24A C20 F24 107.0(9) . .
F22A C20 F23 108.1(9) . .
F23A C20 F23 14.6(11) . .
F22 C20 F23 102.6(7) . .
F24A C20 F23 123.1(9) . .
F24 C20 F23 92.7(8) . .
F22A C20 C19 113.5(7) . .
F23A C20 C19 111.8(7) . .
F22 C20 C19 113.8(6) . .
F24A C20 C19 109.3(6) . .
F24 C20 C19 114.2(7) . .
F23 C20 C19 109.7(5) . .
C20 F22 F23A 45.0(6) . .
C20 F22A F24A 44.4(7) . .
C20 F23A F22 46.0(6) . .
C20 F24A F22A 43.6(6) . .
C19 O8 Cu3 123.25(19) . .
N1 O9 Cu2 126.51(18) . .
O9 N1 C27 124.8(2) . .
O9 N1 C21 122.0(2) . .
C27 N1 C21 112.0(3) . .
N1 C21 C22 110.0(3) . .
N1 C21 C23 106.0(3) . .
C22 C21 C23 111.2(3) . .
N1 C21 C24 99.9(2) . .
C22 C21 C24 114.9(3) . .
C23 C21 C24 113.7(3) . .
N2 C24 C26 105.7(3) . .
N2 C24 C25 110.6(3) . .
C26 C24 C25 111.3(3) . .
N2 C24 C21 99.4(2) . .
C26 C24 C21 113.9(3) . .
C25 C24 C21 114.9(3) . .
O10 N2 C27 125.2(3) . .
O10 N2 C24 122.5(2) . .
C27 N2 C24 111.7(2) . .
N1 C27 N2 108.0(3) . .
N1 C27 C28 126.4(3) . .
N2 C27 C28 125.6(3) . .
C33 C28 C29 103.9(3) . .
C33 C28 C27 126.9(3) . .
C29 C28 C27 129.1(3) . .
N3 C29 C28 112.4(3) . .
C29 N3 N4 104.4(2) . .
C29 N3 Cu1 119.3(2) . .
N4 N3 Cu1 136.29(18) . .
C33 N4 N3 111.5(2) . .
C33 N4 C30 126.6(3) . .
N3 N4 C30 121.7(2) . .
N4 C30 C31 115.6(3) . .
C32 C31 C30 112.1(3) . .
N4 C33 C28 107.8(3) . .
N5 O11 Cu2 124.04(18) . .
O11 N5 C40 124.9(2) . .
O11 N5 C34 121.9(2) . .
C40 N5 C34 111.8(3) . .
N5 C34 C36 110.4(3) . .
N5 C34 C35 105.3(3) . .
C36 C34 C35 110.7(3) . .
N5 C34 C37 100.0(2) . .
C36 C34 C37 115.4(3) . .
C35 C34 C37 114.0(3) . .
N6 C37 C38 105.3(3) . .
N6 C37 C39 110.0(3) . .
C38 C37 C39 111.4(3) . .
N6 C37 C34 99.6(2) . .
C38 C37 C34 114.2(3) . .
C39 C37 C34 115.2(3) . .
O12 N6 C40 125.0(3) . .
O12 N6 C37 122.9(2) . .
C40 N6 C37 111.6(3) . .
N5 C40 N6 108.1(3) . .
N5 C40 C41 126.2(3) . .
N6 C40 C41 125.7(3) . .
C46 C41 C42 104.1(3) . .
C46 C41 C40 126.5(3) . .
C42 C41 C40 129.4(3) . .
N7 C42 C41 111.8(3) . .
C42 N7 N8 104.7(2) . .
C42 N7 Cu3 123.2(2) . .
N8 N7 Cu3 131.97(18) . .
C46 N8 N7 111.8(2) . .
C46 N8 C43 126.3(3) . .
N7 N8 C43 121.9(2) . .
N8 C43 C44 112.8(3) . .
C43 C44 C45 111.7(4) . .
N8 C46 C41 107.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9529(19) .
Cu1 O1 1.9529(19) 3
Cu1 O2 1.9692(19) 3
Cu1 O2 1.9692(19) .
Cu1 N3 2.462(2) 3
Cu1 N3 2.462(2) .
O1 C2 1.257(3) .
C1 F2A 1.307(16) .
C1 F1A 1.304(13) .
C1 F3A 1.25(3) .
C1 F3 1.287(15) .
C1 F1 1.33(2) .
C1 F2 1.274(11) .
C1 C2 1.538(4) .
F1 F1A 1.97(3) .
F1 F3A 0.38(5) .
F2 F2A 1.82(3) .
F2 F1A 0.32(3) .
F3 F2A 0.47(4) .
F3 F3A 1.81(3) .
F1A F3A 2.08(3) .
F1A F2A 2.06(2) .
C2 C3 1.358(4) .
C3 C4 1.387(4) .
C4 O2 1.243(3) .
C4 C5 1.521(4) .
C5 F4A 1.193(17) .
C5 F5A 1.302(9) .
C5 F6A 1.298(16) .
C5 F6 1.334(13) .
C5 F4 1.320(10) .
C5 F5 1.367(14) .
Cu2 O4 1.956(2) .
Cu2 O5 1.965(2) .
Cu2 O3 2.128(2) .
Cu2 O9 2.140(2) .
Cu2 O11 2.140(2) .
Cu2 O6 2.132(2) .
O3 C7 1.245(4) .
C6 F7 1.326(5) .
C6 F8 1.304(5) .
C6 F9 1.324(5) .
C6 C7 1.525(5) .
C7 C8 1.381(5) .
C8 C9 1.376(5) .
C9 O4 1.250(4) .
C9 C10 1.517(5) .
C10 F10A 1.201(11) .
C10 F11 1.212(16) .
C10 F11A 1.326(17) .
C10 F12 1.287(16) .
C10 F10 1.399(15) .
C10 F12A 1.411(17) .
F10 F10A 0.70(2) .
F11 F12A 0.64(3) .
F11 F10A 1.51(2) .
O5 C12 1.254(4) .
C11 F14A 1.152(10) .
C11 F13A 1.267(15) .
C11 F13 1.237(8) .
C11 F15 1.302(15) .
C11 F15A 1.428(11) .
C11 F14 1.415(9) .
C11 C12 1.509(5) .
F13 F14A 1.260(18) .
F13 F15A 0.929(14) .
F14 F14A 0.91(2) .
F14 F13A 1.91(2) .
F15 F15A 1.85(2) .
C12 C13 1.378(5) .
C13 C14 1.381(5) .
C14 O6 1.244(4) .
C14 C15 1.520(5) .
C15 F16 1.301(5) .
C15 F17 1.307(5) .
C15 F18 1.327(4) .
Cu3 O8 1.9643(19) 3_665
Cu3 O8 1.9643(19) .
Cu3 O7 1.9749(19) 3_665
Cu3 O7 1.9749(19) .
Cu3 N7 2.402(2) .
Cu3 N7 2.402(2) 3_665
O7 C17 1.251(4) .
C16 F20A 1.230(10) .
C16 F19 1.237(11) .
C16 F21 1.291(11) .
C16 F20 1.348(12) .
C16 F19A 1.290(14) .
C16 F21A 1.317(11) .
C16 C17 1.522(5) .
F19 F19A 0.70(2) .
F19 F21A 1.509(18) .
F20 F20A 0.873(15) .
F20 F19A 1.69(2) .
F21 F21A 0.960(11) .
F21 F20A 1.354(16) .
C17 C18 1.381(5) .
C18 C19 1.388(4) .
C19 O8 1.254(3) .
C19 C20 1.521(5) .
C20 F22A 1.263(10) .
C20 F23A 1.258(13) .
C20 F22 1.279(12) .
C20 F24A 1.282(14) .
C20 F24 1.305(11) .
C20 F23 1.356(10) .
F22 F23A 1.78(2) .
F22A F24A 1.831(18) .
O9 N1 1.297(3) .
N1 C27 1.332(4) .
N1 C21 1.496(4) .
C21 C22 1.521(5) .
C21 C23 1.514(5) .
C21 C24 1.548(4) .
C24 N2 1.499(4) .
C24 C26 1.513(5) .
C24 C25 1.515(5) .
N2 O10 1.273(3) .
N2 C27 1.350(4) .
C27 C28 1.433(4) .
C28 C33 1.370(4) .
C28 C29 1.403(4) .
C29 N3 1.309(4) .
N3 N4 1.369(3) .
N4 C33 1.333(4) .
N4 C30 1.459(4) .
C30 C31 1.496(4) .
C31 C32 1.473(5) .
O11 N5 1.298(3) .
N5 C40 1.327(4) .
N5 C34 1.499(4) .
C34 C36 1.524(5) .
C34 C35 1.524(5) .
C34 C37 1.540(5) .
C37 N6 1.496(4) .
C37 C38 1.514(5) .
C37 C39 1.515(5) .
N6 O12 1.273(3) .
N6 C40 1.351(4) .
C40 C41 1.430(4) .
C41 C46 1.374(4) .
C41 C42 1.401(4) .
C42 N7 1.316(4) .
N7 N8 1.361(3) .
N8 C46 1.330(4) .
N8 C43 1.472(4) .
C43 C44 1.470(5) .
C44 C45 1.531(5) .
