#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339140.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_4339140
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                 126.4020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.321(2)
_cell_length_b                   9.6572(6)
_cell_length_c                   25.6994(16)
_cell_measurement_reflns_used    6951
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.27
_cell_volume                     6056.8(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      215(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0608
_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            25391
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         8739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          3.238
_refine_ls_shift/su_mean         0.122
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0961P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                5975
_reflns_number_total             8739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014385-file002.cif
_cod_data_source_block           215
_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        6056.7(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339140
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 0.03540(12) Uani 1 2 d S
O1 O -0.05813(6) 0.06420(17) -0.08685(7) 0.0382(4) Uani 1 1 d .
C1 C -0.12922(12) 0.1959(3) -0.17206(13) 0.0559(9) Uani 1 1 d .
F1 F -0.15705(19) 0.3059(5) -0.18588(17) 0.0830(18) Uani 0.50 1 d P
F2 F -0.16437(17) 0.0944(6) -0.1990(2) 0.097(2) Uani 0.50 1 d P
F3 F -0.10607(14) 0.1998(6) -0.20240(16) 0.0849(17) Uani 0.50 1 d P
F1A F -0.1059(3) 0.2524(10) -0.1930(3) 0.178(4) Uani 0.50 1 d P
F2A F -0.1539(3) 0.0883(6) -0.2016(2) 0.116(3) Uani 0.50 1 d P
F3A F -0.1662(2) 0.2859(9) -0.1838(3) 0.122(3) Uani 0.50 1 d P
C2 C -0.08598(9) 0.1714(3) -0.09908(11) 0.0378(7) Uani 1 1 d .
C3 C -0.08309(10) 0.2633(3) -0.05699(12) 0.0502(8) Uani 1 1 d .
H3A H -0.1052(8) 0.330(2) -0.0722(10) 0.037(7) Uiso 1 1 d .
C4 C -0.04462(9) 0.2515(3) 0.00948(11) 0.0387(7) Uani 1 1 d .
C5 C -0.04207(11) 0.3692(3) 0.05001(12) 0.0531(8) Uani 1 1 d .
F4 F -0.09248(11) 0.4087(4) 0.03088(17) 0.0513(11) Uani 0.50 1 d P
F5 F -0.01822(16) 0.3294(5) 0.11318(15) 0.0782(14) Uani 0.50 1 d P
F6 F -0.02306(13) 0.4814(4) 0.04210(15) 0.0468(10) Uani 0.50 1 d P
F4A F -0.0179(4) 0.3458(7) 0.1036(3) 0.180(4) Uani 0.50 1 d P
F5A F -0.0884(2) 0.4232(8) 0.0280(3) 0.132(3) Uani 0.50 1 d P
F6A F -0.0092(3) 0.4664(8) 0.0576(4) 0.174(3) Uani 0.50 1 d P
O2 O -0.01088(6) 0.15655(18) 0.04009(7) 0.0367(4) Uani 1 1 d .
Cu2 Cu 0.251879(9) 0.25316(3) -0.001346(11) 0.03305(9) Uani 1 1 d .
O3 O 0.24228(6) 0.1528(2) -0.08031(8) 0.0527(6) Uani 1 1 d .
C6 C 0.23498(14) -0.0284(4) -0.14426(15) 0.0823(12) Uani 1 1 d .
F7 F 0.21124(10) 0.0534(3) -0.19560(9) 0.1334(10) Uani 1 1 d .
F8 F 0.21523(9) -0.1529(3) -0.16487(10) 0.1220(8) Uani 1 1 d .
F9 F 0.28726(8) -0.0342(3) -0.11972(10) 0.1192(9) Uani 1 1 d .
C7 C 0.22763(10) 0.0299(3) -0.09473(12) 0.0513(9) Uani 1 1 d .
C8 C 0.20653(11) -0.0552(3) -0.07144(14) 0.0587(9) Uani 1 1 d .
H8A H 0.1992(9) -0.146(3) -0.0835(10) 0.050(8) Uiso 1 1 d .
C9 C 0.19974(9) -0.0134(3) -0.02530(13) 0.0479(8) Uani 1 1 d .
C10 C 0.17477(12) -0.1152(4) -0.00444(16) 0.0688(10) Uani 1 1 d .
F10 F 0.20617(19) -0.1095(5) 0.0643(2) 0.123(2) Uani 0.50 1 d P
F11 F 0.12863(15) -0.0883(5) -0.0223(2) 0.1045(17) Uani 0.50 1 d P
F12 F 0.18357(13) -0.2493(4) -0.01172(18) 0.0531(14) Uani 0.50 1 d P
F10A F 0.17589(19) -0.0842(6) 0.0403(2) 0.0965(15) Uani 0.50 1 d P
F11A F 0.11676(17) -0.1138(6) -0.0557(3) 0.106(2) Uani 0.50 1 d P
F12A F 0.1843(3) -0.2345(7) -0.0066(4) 0.161(3) Uani 0.50 1 d P
O4 O 0.21078(6) 0.10168(19) 0.00198(8) 0.0472(5) Uani 1 1 d .
O5 O 0.29268(6) 0.40473(19) -0.00550(8) 0.0457(5) Uani 1 1 d .
C11 C 0.32689(13) 0.6219(4) -0.00090(17) 0.0706(10) Uani 1 1 d .
F13 F 0.36756(12) 0.5811(4) 0.00271(18) 0.0685(11) Uani 0.50 1 d P
F14 F 0.28568(14) 0.6390(4) -0.06970(16) 0.0761(13) Uani 0.50 1 d P
F15 F 0.32978(17) 0.7527(4) 0.0172(2) 0.0667(16) Uani 0.50 1 d P
F13A F 0.3856(2) 0.6176(7) 0.0478(4) 0.186(4) Uani 0.50 1 d P
F14A F 0.3252(3) 0.5953(7) -0.0447(3) 0.169(2) Uani 0.50 1 d P
F15A F 0.3223(3) 0.7421(7) 0.0070(4) 0.153(3) Uani 0.50 1 d P
C12 C 0.30358(10) 0.5201(3) 0.02147(13) 0.0466(8) Uani 1 1 d .
C13 C 0.29754(10) 0.5627(3) 0.06842(13) 0.0516(8) Uani 1 1 d .
H13A H 0.3059(8) 0.657(3) 0.0845(10) 0.046(7) Uiso 1 1 d .
C14 C 0.27665(10) 0.4766(3) 0.09184(12) 0.0474(8) Uani 1 1 d .
C15 C 0.26888(12) 0.5378(4) 0.14068(15) 0.0707(10) Uani 1 1 d .
F16 F 0.28643(10) 0.4552(3) 0.18903(10) 0.1381(10) Uani 1 1 d .
F17 F 0.29088(9) 0.6588(3) 0.16291(10) 0.1300(8) Uani 1 1 d .
F18 F 0.21604(7) 0.5561(3) 0.11268(10) 0.1080(8) Uani 1 1 d .
O6 O 0.26312(7) 0.3539(2) 0.07865(8) 0.0514(5) Uani 1 1 d .
Cu3 Cu 0.5000 0.5000 0.0000 0.03584(12) Uani 1 2 d S
O7 O 0.43771(6) 0.56897(19) -0.08560(7) 0.0427(5) Uani 1 1 d .
C16 C 0.37631(13) 0.7245(4) -0.16631(15) 0.0653(10) Uani 1 1 d .
F19 F 0.35629(18) 0.8454(5) -0.1757(2) 0.0894(17) Uani 0.50 1 d P
F20 F 0.39904(16) 0.7161(6) -0.19567(17) 0.1003(18) Uani 0.50 1 d P
F21 F 0.33624(19) 0.6392(6) -0.1944(2) 0.112(2) Uani 0.50 1 d P
F19A F 0.3809(4) 0.8500(8) -0.1774(3) 0.222(5) Uani 0.50 1 d P
F20A F 0.3716(3) 0.6444(7) -0.2048(2) 0.171(4) Uani 0.50 1 d P
F21A F 0.3281(2) 0.7238(12) -0.1808(3) 0.188(5) Uani 0.50 1 d P
C17 C 0.41847(9) 0.6879(3) -0.09484(11) 0.0422(7) Uani 1 1 d .
C18 C 0.43092(11) 0.7872(3) -0.04930(13) 0.0501(8) Uani 1 1 d .
H18A H 0.4134(9) 0.866(3) -0.0627(11) 0.053(8) Uiso 1 1 d .
C19 C 0.46835(9) 0.7642(3) 0.01677(11) 0.0421(7) Uani 1 1 d .
C20 C 0.47969(13) 0.8851(4) 0.06174(13) 0.0626(10) Uani 1 1 d .
F22 F 0.46697(18) 0.8550(6) 0.10115(18) 0.0910(17) Uani 0.50 1 d P
F23 F 0.53666(15) 0.8990(5) 0.1087(2) 0.0742(14) Uani 0.50 1 d P
F24 F 0.47123(14) 1.0089(4) 0.03480(18) 0.0526(10) Uani 0.50 1 d P
F22A F 0.4575(4) 0.9889(7) 0.0354(3) 0.203(4) Uani 0.50 1 d P
F23A F 0.5248(3) 0.8804(8) 0.1105(3) 0.181(5) Uani 0.50 1 d P
F24A F 0.4455(2) 0.8794(6) 0.0756(3) 0.1419(17) Uani 0.50 1 d P
O8 O 0.49510(6) 0.65651(18) 0.04505(7) 0.0389(4) Uani 1 1 d .
O9 O 0.18158(6) 0.38863(19) -0.05151(7) 0.0443(5) Uani 1 1 d .
N1 N 0.13468(8) 0.3641(2) -0.10624(9) 0.0423(6) Uani 1 1 d .
C21 C 0.11978(10) 0.4265(3) -0.16828(11) 0.0476(8) Uani 1 1 d .
C23 C 0.10681(13) 0.5772(3) -0.16667(14) 0.0610(9) Uani 1 1 d .
H23A H 0.1440(12) 0.618(3) -0.1252(14) 0.100(11) Uiso 1 1 d .
H23B H 0.0865(10) 0.589(3) -0.1576(12) 0.057(10) Uiso 1 1 d .
H23C H 0.1050(10) 0.618(3) -0.2000(12) 0.071(10) Uiso 1 1 d .
C22 C 0.16656(11) 0.4122(4) -0.17349(13) 0.0574(9) Uani 1 1 d .
H22A H 0.1983(11) 0.466(3) -0.1460(13) 0.084(11) Uiso 1 1 d .
H22B H 0.1576(9) 0.446(3) -0.2118(11) 0.053(8) Uiso 1 1 d .
H22C H 0.1866(11) 0.307(3) -0.1657(13) 0.084(10) Uiso 1 1 d .
C24 C 0.06850(10) 0.3376(3) -0.21737(12) 0.0474(8) Uani 1 1 d .
C25 C 0.02388(13) 0.4108(4) -0.27915(14) 0.0658(11) Uani 1 1 d .
H25A H -0.0083(10) 0.356(3) -0.3073(12) 0.064(9) Uiso 1 1 d .
H25B H 0.044(2) 0.424(6) -0.324(2) 0.29(3) Uiso 1 1 d .
H25C H 0.0187(9) 0.480(3) -0.2714(11) 0.045(9) Uiso 1 1 d .
C26 C 0.08270(12) 0.2012(4) -0.23355(14) 0.0609(10) Uani 1 1 d .
H26A H 0.0547(10) 0.151(3) -0.2514(12) 0.056(9) Uiso 1 1 d .
H26B H 0.1153(10) 0.158(3) -0.1940(12) 0.072(9) Uiso 1 1 d .
H26C H 0.1042(13) 0.226(4) -0.2613(15) 0.122(13) Uiso 1 1 d .
N2 N 0.04996(8) 0.3027(2) -0.17609(10) 0.0465(6) Uani 1 1 d .
O10 O 0.00178(7) 0.2578(2) -0.20016(9) 0.0626(6) Uani 1 1 d .
C27 C 0.09162(10) 0.3069(3) -0.11256(11) 0.0402(7) Uani 1 1 d .
C28 C 0.09029(9) 0.2554(3) -0.06109(11) 0.0399(7) Uani 1 1 d .
C29 C 0.04916(10) 0.1784(3) -0.06463(12) 0.0452(8) Uani 1 1 d .
H29A H 0.0210(8) 0.155(2) -0.0970(9) 0.030(7) Uiso 1 1 d .
N3 N 0.06303(8) 0.1427(2) -0.00808(9) 0.0441(6) Uani 1 1 d .
N4 N 0.11397(7) 0.1975(2) 0.03421(9) 0.0428(6) Uani 1 1 d .
C30 C 0.14697(10) 0.1705(4) 0.10411(11) 0.0592(9) Uani 1 1 d .
H30A H 0.1838 0.2044 0.1237 0.044(7) Uiso 1 1 calc R
H30B H 0.1494 0.0711 0.1106 0.118(14) Uiso 1 1 calc R
C31 C 0.12660(12) 0.2329(4) 0.13881(14) 0.0729(11) Uani 1 1 d .
H31A H 0.1509 0.2079 0.1842 0.182(19) Uiso 1 1 calc R
H31B H 0.0905 0.1962 0.1214 0.087(11) Uiso 1 1 calc R
C32 C 0.12349(16) 0.3848(4) 0.13267(19) 0.1026(14) Uani 1 1 d .
H32A H 0.1101 0.4223 0.1554 0.154(19) Uiso 1 1 calc R
H32B H 0.0991 0.4098 0.0878 0.165(19) Uiso 1 1 calc R
H32C H 0.1593 0.4215 0.1507 0.36(4) Uiso 1 1 calc R
C33 C 0.13133(9) 0.2660(3) 0.00416(11) 0.0399(7) Uani 1 1 d .
H33A H 0.1682(8) 0.312(2) 0.0312(10) 0.040(7) Uiso 1 1 d .
O11 O 0.32102(6) 0.1152(2) 0.05215(7) 0.0464(5) Uani 1 1 d .
N5 N 0.36650(8) 0.1435(2) 0.10810(9) 0.0429(6) Uani 1 1 d .
C34 C 0.37973(11) 0.0817(3) 0.16928(11) 0.0507(8) Uani 1 1 d .
C35 C 0.39524(13) -0.0683(4) 0.16892(15) 0.0621(10) Uani 1 1 d .
H35A H 0.3603(11) -0.103(3) 0.1272(14) 0.085(10) Uiso 1 1 d .
H35B H 0.3979(10) -0.119(3) 0.2019(13) 0.074(10) Uiso 1 1 d .
H35C H 0.4163(12) -0.076(4) 0.1635(15) 0.081(13) Uiso 1 1 d .
C36 C 0.33065(12) 0.0882(4) 0.17069(14) 0.0616(9) Uani 1 1 d .
H36A H 0.3008(14) 0.035(4) 0.1420(17) 0.120(15) Uiso 1 1 d .
H36B H 0.3164(9) 0.188(3) 0.1658(12) 0.056(8) Uiso 1 1 d .
H36C H 0.3386(9) 0.054(3) 0.2063(11) 0.046(8) Uiso 1 1 d .
C37 C 0.42871(11) 0.1741(3) 0.21901(11) 0.0497(8) Uani 1 1 d .
C38 C 0.41221(14) 0.3093(4) 0.23316(14) 0.0645(10) Uani 1 1 d .
H38A H 0.4421(11) 0.374(3) 0.2540(13) 0.072(10) Uiso 1 1 d .
H38B H 0.3910(12) 0.297(4) 0.2509(14) 0.088(11) Uiso 1 1 d .
H38C H 0.3780(10) 0.345(3) 0.1917(13) 0.071(10) Uiso 1 1 d .
C39 C 0.47370(14) 0.1023(4) 0.28172(14) 0.0653(10) Uani 1 1 d .
H39A H 0.5069(10) 0.159(3) 0.3094(12) 0.064(9) Uiso 1 1 d .
H39B H 0.4857(10) 0.032(3) 0.2746(12) 0.055(9) Uiso 1 1 d .
H39C H 0.4526(15) 0.092(4) 0.3057(18) 0.155(17) Uiso 1 1 d .
N6 N 0.44954(9) 0.2123(2) 0.18089(10) 0.0478(6) Uani 1 1 d .
O12 O 0.49749(8) 0.2615(2) 0.20663(9) 0.0638(7) Uani 1 1 d .
C40 C 0.40968(10) 0.2037(3) 0.11674(11) 0.0414(7) Uani 1 1 d .
C41 C 0.41362(9) 0.2513(3) 0.06687(11) 0.0378(7) Uani 1 1 d .
C42 C 0.45457(10) 0.3328(3) 0.07196(12) 0.0415(7) Uani 1 1 d .
H42A H 0.4829(9) 0.372(3) 0.1099(11) 0.051(8) Uiso 1 1 d .
N7 N 0.44408(7) 0.3534(2) 0.01507(9) 0.0398(6) Uani 1 1 d .
N8 N 0.39666(7) 0.2843(2) -0.02744(9) 0.0408(6) Uani 1 1 d .
C43 C 0.37157(10) 0.2797(4) -0.09755(12) 0.0587(9) Uani 1 1 d .
H43A H 0.3959 0.3249 -0.1051 0.044(7) Uiso 1 1 calc R
H43B H 0.3677 0.1838 -0.1109 0.137(16) Uiso 1 1 calc R
C44 C 0.31808(12) 0.3467(5) -0.13683(13) 0.0874(14) Uani 1 1 d .
H44A H 0.3224 0.4451 -0.1276 0.19(2) Uiso 1 1 calc R
H44B H 0.2949 0.3091 -0.1259 0.099(12) Uiso 1 1 calc R
C45 C 0.29036(15) 0.3240(6) -0.20979(14) 0.1193(19) Uani 1 1 d .
H45B H 0.2556 0.3704 -0.2347 0.17(2) Uiso 1 1 calc R
H45C H 0.2850 0.2267 -0.2193 0.31(4) Uiso 1 1 calc R
H45D H 0.3134 0.3609 -0.2206 0.109(13) Uiso 1 1 calc R
C46 C 0.37717(10) 0.2229(3) 0.00142(12) 0.0408(7) Uani 1 1 d .
H46A H 0.3421(8) 0.173(2) -0.0244(10) 0.037(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
O1 Cu1 O1 180.00(18) 3 .
O1 Cu1 O2 92.10(6) 3 3
O1 Cu1 O2 87.90(6) . 3
O1 Cu1 O2 87.90(6) 3 .
O1 Cu1 O2 92.10(6) . .
O2 Cu1 O2 180.00(9) 3 .
O1 Cu1 N3 93.15(7) 3 .
O1 Cu1 N3 86.85(7) . .
O2 Cu1 N3 90.35(7) 3 .
O2 Cu1 N3 89.65(7) . .
O1 Cu1 N3 86.85(7) 3 3
O1 Cu1 N3 93.15(7) . 3
O2 Cu1 N3 89.65(7) 3 3
O2 Cu1 N3 90.35(7) . 3
N3 Cu1 N3 180.00(12) . 3
C2 O1 Cu1 124.52(15) . .
F2A C1 F1A 113.2(6) . .
F2A C1 F1 118.1(4) . .
F1A C1 F1 88.0(6) . .
F2A C1 F3A 107.1(5) . .
F1A C1 F3A 103.8(6) . .
F1 C1 F3A 16.3(5) . .
F2A C1 F3 90.0(5) . .
F1A C1 F3 25.0(6) . .
F1 C1 F3 108.0(4) . .
F3A C1 F3 121.8(5) . .
F2A C1 F2 16.3(6) . .
F1A C1 F2 126.6(5) . .
F1 C1 F2 106.4(4) . .
F3A C1 F2 93.4(5) . .
F3 C1 F2 105.1(4) . .
F2A C1 C2 112.6(3) . .
F1A C1 C2 107.7(3) . .
F1 C1 C2 114.4(3) . .
F3A C1 C2 112.2(4) . .
F3 C1 C2 110.9(3) . .
F2 C1 C2 111.6(3) . .
C1 F1 F1A 45.3(4) . .
F1A F3 C1 69.1(11) . .
F1A F3 F2A 109.6(13) . .
C1 F3 F2A 43.2(3) . .
F3 F1A C1 85.9(13) . .
F3 F1A F1 122.2(13) . .
C1 F1A F1 46.7(4) . .
C1 F2A F3 46.8(4) . .
O1 C2 C3 128.6(2) . .
O1 C2 C1 113.1(2) . .
C3 C2 C1 118.3(2) . .
C2 C3 C4 122.3(2) . .
O2 C4 C3 127.8(2) . .
O2 C4 C5 115.5(2) . .
C3 C4 C5 116.6(2) . .
F4A C5 F5A 111.6(6) . .
F4A C5 F6A 94.4(6) . .
F5A C5 F6A 108.5(5) . .
F4A C5 F6 109.2(5) . .
F5A C5 F6 93.6(4) . .
F6A C5 F6 17.6(4) . .
F4A C5 F5 7.4(6) . .
F5A C5 F5 107.8(5) . .
F6A C5 F5 101.8(4) . .
F6 C5 F5 116.3(3) . .
F4A C5 F4 105.8(6) . .
F5A C5 F4 9.3(5) . .
F6A C5 F4 116.9(4) . .
F6 C5 F4 102.6(3) . .
F5 C5 F4 101.3(3) . .
F4A C5 C4 114.8(4) . .
F5A C5 C4 114.2(3) . .
F6A C5 C4 111.6(4) . .
F6 C5 C4 111.4(3) . .
F5 C5 C4 112.2(3) . .
F4 C5 C4 112.1(3) . .
F6A F6 C5 81.0(15) . .
F6 F6A C5 81.4(14) . .
C4 O2 Cu1 124.47(15) . .
O4 Cu2 O5 179.49(6) . .
O4 Cu2 O3 88.31(8) . .
O5 Cu2 O3 91.26(8) . .
O4 Cu2 O6 92.36(8) . .
O5 Cu2 O6 88.08(8) . .
O3 Cu2 O6 178.91(6) . .
O4 Cu2 O11 85.05(7) . .
O5 Cu2 O11 95.15(7) . .
O3 Cu2 O11 81.73(7) . .
O6 Cu2 O11 97.47(7) . .
O4 Cu2 O9 92.90(7) . .
O5 Cu2 O9 86.92(7) . .
O3 Cu2 O9 100.40(6) . .
O6 Cu2 O9 80.43(6) . .
O11 Cu2 O9 177.01(6) . .
C7 O3 Cu2 123.1(2) . .
F8 C6 F9 106.7(3) . .
F8 C6 F7 107.3(3) . .
F9 C6 F7 106.9(3) . .
F8 C6 C7 114.8(3) . .
F9 C6 C7 110.4(2) . .
F7 C6 C7 110.4(3) . .
O3 C7 C8 128.0(3) . .
O3 C7 C6 113.4(3) . .
C8 C7 C6 118.6(3) . .
C7 C8 C9 122.9(3) . .
O4 C9 C8 128.0(3) . .
O4 C9 C10 113.7(3) . .
C8 C9 C10 118.3(3) . .
F10A C10 F12A 115.1(6) . .
F10A C10 F11 70.8(4) . .
F12A C10 F11 116.4(5) . .
F10A C10 F12 119.1(4) . .
F12A C10 F12 4.3(5) . .
F11 C10 F12 115.4(4) . .
F10A C10 F10 33.2(4) . .
F12A C10 F10 95.3(5) . .
F11 C10 F10 103.4(5) . .
F12 C10 F10 99.6(3) . .
F10A C10 F11A 101.8(4) . .
F12A C10 F11A 99.4(5) . .
F11 C10 F11A 31.3(4) . .
F12 C10 F11A 96.7(3) . .
F10 C10 F11A 133.4(5) . .
F10A C10 C9 116.8(4) . .
F12A C10 C9 114.9(5) . .
F11 C10 C9 115.6(4) . .
F12 C10 C9 112.9(4) . .
F10 C10 C9 107.8(3) . .
F11A C10 C9 105.4(3) . .
F10A F10 C10 54.9(5) . .
F11A F11 C10 91.4(8) . .
F11A F11 F10A 143.6(8) . .
C10 F11 F10A 53.0(3) . .
F10 F10A C10 91.9(8) . .
F10 F10A F11 146.4(9) . .
C10 F10A F11 56.2(3) . .
F11 F11A C10 57.3(5) . .
C9 O4 Cu2 127.3(2) . .
C12 O5 Cu2 127.2(2) . .
F14A C11 F15A 116.6(6) . .
F14A C11 F13 57.1(4) . .
F15A C11 F13 120.1(5) . .
F14A C11 F15 121.4(5) . .
F15A C11 F15 9.4(4) . .
F13 C11 F15 114.7(4) . .
F14A C11 F14 46.4(4) . .
F15A C11 F14 89.6(5) . .
F13 C11 F14 103.1(4) . .
F15 C11 F14 98.5(3) . .
F14A C11 F13A 99.2(5) . .
F15A C11 F13A 95.0(5) . .
F13 C11 F13A 43.1(4) . .
F15 C11 F13A 86.1(4) . .
F14 C11 F13A 141.9(5) . .
F14A C11 C12 118.6(4) . .
F15A C11 C12 116.0(5) . .
F13 C11 C12 115.7(3) . .
F15 C11 C12 115.7(4) . .
F14 C11 C12 106.3(3) . .
F13A C11 C12 105.5(4) . .
F13A F13 F14A 133.3(7) . .
F13A F13 C11 79.2(5) . .
F14A F13 C11 56.1(4) . .
F14A F14 C11 50.5(4) . .
F13 F13A C11 57.7(4) . .
F13 F14A C11 66.7(4) . .
F13 F14A F14 148.6(8) . .
C11 F14A F14 83.1(6) . .
O5 C12 C13 128.3(3) . .
O5 C12 C11 113.5(3) . .
C13 C12 C11 118.2(3) . .
C14 C13 C12 122.2(3) . .
O6 C14 C13 128.5(3) . .
O6 C14 C15 114.1(3) . .
C13 C14 C15 117.4(3) . .
F16 C15 F17 108.7(3) . .
F16 C15 F18 106.2(3) . .
F17 C15 F18 105.1(3) . .
F16 C15 C14 112.0(3) . .
F17 C15 C14 114.9(3) . .
F18 C15 C14 109.4(2) . .
C14 O6 Cu2 123.1(2) . .
O8 Cu3 O8 180.00(9) 3_665 .
O8 Cu3 O7 92.30(7) 3_665 3_665
O8 Cu3 O7 87.70(7) . 3_665
O8 Cu3 O7 87.70(7) 3_665 .
O8 Cu3 O7 92.30(7) . .
O7 Cu3 O7 180.00(19) 3_665 .
O8 Cu3 N7 92.91(7) 3_665 3_665
O8 Cu3 N7 87.09(7) . 3_665
O7 Cu3 N7 94.47(7) 3_665 3_665
O7 Cu3 N7 85.53(7) . 3_665
O8 Cu3 N7 87.09(7) 3_665 .
O8 Cu3 N7 92.91(7) . .
O7 Cu3 N7 85.53(7) 3_665 .
O7 Cu3 N7 94.47(7) . .
N7 Cu3 N7 180.00(9) 3_665 .
C17 O7 Cu3 123.52(15) . .
F20A C16 F21A 101.6(6) . .
F20A C16 F19A 114.0(7) . .
F21A C16 F19A 101.4(7) . .
F20A C16 F21 60.7(5) . .
F21A C16 F21 44.9(5) . .
F19A C16 F21 133.0(5) . .
F20A C16 F19 128.9(4) . .
F21A C16 F19 67.3(6) . .
F19A C16 F19 35.4(6) . .
F21 C16 F19 107.3(4) . .
F20A C16 F20 47.0(5) . .
F21A C16 F20 138.1(4) . .
F19A C16 F20 76.2(6) . .
F21 C16 F20 106.7(5) . .
F19 C16 F20 107.9(5) . .
F20A C16 C17 116.6(4) . .
F21A C16 C17 110.2(5) . .
F19A C16 C17 111.3(4) . .
F21 C16 C17 111.4(4) . .
F19 C16 C17 113.9(3) . .
F20 C16 C17 109.3(3) . .
F19A F19 C16 72.2(8) . .
F19A F19 F21A 126.3(9) . .
C16 F19 F21A 56.5(4) . .
F20A F20 C16 61.4(6) . .
F20A F20 F19A 104.4(7) . .
C16 F20 F19A 51.3(4) . .
F21A F21 C16 67.4(6) . .
F21A F21 F20A 118.2(9) . .
C16 F21 F20A 56.4(4) . .
F19 F19A C16 72.3(8) . .
F19 F19A F20 119.2(9) . .
C16 F19A F20 52.5(4) . .
F20 F20A C16 71.5(5) . .
F20 F20A F21 132.7(8) . .
C16 F20A F21 62.9(5) . .
F21 F21A C16 67.7(6) . .
F21 F21A F19 117.6(9) . .
C16 F21A F19 56.2(5) . .
O7 C17 C18 128.1(2) . .
O7 C17 C16 113.9(2) . .
C18 C17 C16 118.0(3) . .
C17 C18 C19 122.6(3) . .
O8 C19 C18 128.3(3) . .
O8 C19 C20 114.7(2) . .
C18 C19 C20 117.0(2) . .
F23A C20 F22A 123.2(6) . .
F23A C20 F24 109.2(5) . .
F22A C20 F24 20.3(6) . .
F23A C20 F24A 108.7(6) . .
F22A C20 F24A 85.2(6) . .
F24 C20 F24A 104.2(4) . .
F23A C20 F22 81.9(6) . .
F22A C20 F22 107.8(6) . .
F24 C20 F22 123.1(4) . .
F24A C20 F22 28.3(3) . .
F23A C20 F23 16.3(7) . .
F22A C20 F23 113.8(6) . .
F24 C20 F23 96.9(3) . .
F24A C20 F23 123.3(4) . .
F22 C20 F23 97.6(3) . .
F23A C20 C19 111.7(5) . .
F22A C20 C19 114.9(4) . .
F24 C20 C19 113.9(3) . .
F24A C20 C19 108.7(3) . .
F22 C20 C19 112.1(4) . .
F23 C20 C19 109.3(3) . .
F24A F22 C20 73.3(9) . .
F24A F22 F23A 116.6(10) . .
C20 F22 F23A 45.7(3) . .
F22A F24 C20 60.6(10) . .
F24 F22A C20 99.1(13) . .
F24 F22A F24A 144.3(12) . .
C20 F22A F24A 50.2(4) . .
C20 F23A F22 52.3(4) . .
F22 F24A C20 78.4(9) . .
F22 F24A F22A 114.0(10) . .
C20 F24A F22A 44.6(4) . .
C19 O8 Cu3 123.16(16) . .
N1 O9 Cu2 126.58(15) . .
O9 N1 C27 124.8(2) . .
O9 N1 C21 121.6(2) . .
C27 N1 C21 112.36(19) . .
N1 C21 C23 106.0(2) . .
N1 C21 C22 110.6(2) . .
C23 C21 C22 111.3(3) . .
N1 C21 C24 99.6(2) . .
C23 C21 C24 113.7(2) . .
C22 C21 C24 114.7(2) . .
N2 C24 C26 106.5(2) . .
N2 C24 C25 111.6(2) . .
C26 C24 C25 109.8(2) . .
N2 C24 C21 99.4(2) . .
C26 C24 C21 113.0(2) . .
C25 C24 C21 115.7(2) . .
O10 N2 C27 125.2(2) . .
O10 N2 C24 122.21(19) . .
C27 N2 C24 112.0(2) . .
N1 C27 N2 107.8(2) . .
N1 C27 C28 126.2(2) . .
N2 C27 C28 126.0(2) . .
C33 C28 C29 104.1(2) . .
C33 C28 C27 126.7(2) . .
C29 C28 C27 129.2(2) . .
N3 C29 C28 112.5(2) . .
C29 N3 N4 104.5(2) . .
C29 N3 Cu1 119.43(16) . .
N4 N3 Cu1 136.00(16) . .
C33 N4 N3 112.29(19) . .
C33 N4 C30 125.2(2) . .
N3 N4 C30 122.2(2) . .
N4 C30 C31 116.0(2) . .
C30 C31 C32 111.3(3) . .
N4 C33 C28 106.6(2) . .
N5 O11 Cu2 124.62(16) . .
O11 N5 C40 124.8(2) . .
O11 N5 C34 121.7(2) . .
C40 N5 C34 112.12(19) . .
N5 C34 C36 110.8(2) . .
N5 C34 C35 105.3(2) . .
C36 C34 C35 110.6(3) . .
N5 C34 C37 99.5(2) . .
C36 C34 C37 115.7(3) . .
C35 C34 C37 113.9(2) . .
N6 C37 C38 105.8(3) . .
N6 C37 C39 110.1(3) . .
C38 C37 C39 110.7(2) . .
N6 C37 C34 100.0(2) . .
C38 C37 C34 113.8(2) . .
C39 C37 C34 115.4(3) . .
O12 N6 C40 125.0(2) . .
O12 N6 C37 123.1(2) . .
C40 N6 C37 111.4(2) . .
N5 C40 N6 108.1(2) . .
N5 C40 C41 126.1(2) . .
N6 C40 C41 125.7(2) . .
C46 C41 C42 104.3(2) . .
C46 C41 C40 126.4(2) . .
C42 C41 C40 129.3(2) . .
N7 C42 C41 111.3(2) . .
C42 N7 N8 105.2(2) . .
C42 N7 Cu3 122.64(16) . .
N8 N7 Cu3 132.06(15) . .
C46 N8 N7 112.30(19) . .
C46 N8 C43 125.9(2) . .
N7 N8 C43 121.8(2) . .
C44 C43 N8 112.7(3) . .
C43 C44 C45 110.9(3) . .
N8 C46 C41 106.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9503(14) 3
Cu1 O1 1.9503(14) .
Cu1 O2 1.9645(17) 3
Cu1 O2 1.9645(17) .
Cu1 N3 2.463(2) .
Cu1 N3 2.463(2) 3
O1 C2 1.252(3) .
C1 F2A 1.242(6) .
C1 F1A 1.240(8) .
C1 F1 1.269(5) .
C1 F3A 1.304(8) .
C1 F3 1.323(6) .
C1 F2 1.304(6) .
C1 C2 1.541(3) .
F1 F1A 1.744(11) .
F3 F1A 0.561(12) .
F3 F2A 1.815(10) .
C2 C3 1.362(4) .
C3 C4 1.388(3) .
C4 O2 1.246(3) .
C4 C5 1.512(4) .
C5 F4A 1.134(6) .
C5 F5A 1.273(7) .
C5 F6A 1.298(8) .
C5 F6 1.299(5) .
C5 F5 1.383(5) .
C5 F4 1.354(4) .
F6 F6A 0.397(8) .
Cu2 O4 1.9561(18) .
Cu2 O5 1.9600(18) .
Cu2 O3 2.108(2) .
Cu2 O6 2.112(2) .
Cu2 O11 2.1536(18) .
Cu2 O9 2.1576(17) .
O3 C7 1.244(3) .
C6 F8 1.307(4) .
C6 F9 1.314(4) .
C6 F7 1.325(4) .
C6 C7 1.524(5) .
C7 C8 1.378(5) .
C8 C9 1.379(4) .
C9 O4 1.249(3) .
C9 C10 1.519(5) .
C10 F10A 1.168(6) .
C10 F12A 1.197(8) .
C10 F11 1.214(5) .
C10 F12 1.358(5) .
C10 F10 1.427(6) .
C10 F11A 1.442(5) .
F10 F10A 0.782(7) .
F11 F11A 0.749(8) .
F11 F10A 1.380(6) .
O5 C12 1.249(3) .
C11 F14A 1.125(7) .
C11 F15A 1.200(8) .
C11 F13 1.245(5) .
C11 F15 1.331(5) .
C11 F14 1.447(5) .
C11 F13A 1.446(6) .
C11 C12 1.509(5) .
F13 F13A 1.006(9) .
F13 F14A 1.138(7) .
F14 F14A 1.055(7) .
C12 C13 1.386(4) .
C13 C14 1.381(4) .
C14 O6 1.234(3) .
C14 C15 1.527(5) .
C15 F16 1.295(4) .
C15 F17 1.298(4) .
C15 F18 1.322(3) .
Cu3 O8 1.9624(17) 3_665
Cu3 O8 1.9624(17) .
Cu3 O7 1.9795(15) 3_665
Cu3 O7 1.9795(15) .
Cu3 N7 2.410(2) 3_665
Cu3 N7 2.410(2) .
O7 C17 1.245(3) .
C16 F20A 1.196(7) .
C16 F21A 1.276(8) .
C16 F19A 1.271(8) .
C16 F21 1.279(6) .
C16 F19 1.271(5) .
C16 F20 1.292(6) .
C16 C17 1.532(4) .
F19 F19A 0.774(13) .
F19 F21A 1.412(11) .
F20 F20A 0.997(10) .
F20 F19A 1.582(11) .
F21 F21A 0.976(11) .
F21 F20A 1.252(11) .
C17 C18 1.382(4) .
C18 C19 1.391(3) .
C19 O8 1.252(3) .
C19 C20 1.531(4) .
C20 F23A 1.187(7) .
C20 F22A 1.172(7) .
C20 F24 1.329(5) .
C20 F24A 1.283(6) .
C20 F22 1.313(6) .
C20 F23 1.408(5) .
F22 F24A 0.635(7) .
F22 F23A 1.642(11) .
F24 F22A 0.466(12) .
F22A F24A 1.665(10) .
O9 N1 1.297(2) .
N1 C27 1.336(3) .
N1 C21 1.501(3) .
C21 C23 1.515(4) .
C21 C22 1.508(4) .
C21 C24 1.555(3) .
C24 N2 1.504(4) .
C24 C26 1.519(4) .
C24 C25 1.517(4) .
N2 O10 1.278(3) .
N2 C27 1.347(3) .
C27 C28 1.436(4) .
C28 C33 1.376(3) .
C28 C29 1.408(4) .
C29 N3 1.297(3) .
N3 N4 1.362(3) .
N4 C33 1.339(3) .
N4 C30 1.470(3) .
C30 C31 1.481(4) .
C31 C32 1.473(5) .
O11 N5 1.300(2) .
N5 C40 1.325(3) .
N5 C34 1.497(3) .
C34 C36 1.511(4) .
C34 C35 1.525(5) .
C34 C37 1.544(4) .
C37 N6 1.493(4) .
C37 C38 1.517(5) .
C37 C39 1.527(4) .
N6 O12 1.279(3) .
N6 C40 1.349(3) .
C40 C41 1.432(4) .
C41 C46 1.386(3) .
C41 C42 1.409(4) .
C42 N7 1.314(3) .
N7 N8 1.357(3) .
N8 C46 1.331(4) .
N8 C43 1.483(3) .
C43 C44 1.458(4) .
C44 C45 1.549(4) .
