#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306252.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_4306252
loop_
_publ_author_name
'Victor I. Ovcharenko'
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Elena V. Gorelik'
_publ_section_title
;
Thermally Induced Magnetic Anomalies in Solvates of the
Bis(hexafluoroacetylacetonate)copper(II) Complex with Pyrazolyl-Substituted
Nitronyl Nitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9537
_journal_page_last               9552
_journal_paper_doi               10.1021/ic8011074
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C26.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         793.09
_chemical_name_systematic
; 
 catena-(bis(m2-4,4,5,5-Tetramethyl-2-
 (1-butylpyrazole-4-yl)-4,5-dihydro-1H-
 imidazol-3-oxide-1-oxyl)-tetrakis(1,
 1,1,5,5,5-hexafluoropentan-2,4-
 dionato)-di-copper(ii)) pentane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.883(12)
_cell_angle_beta                 105.177(12)
_cell_angle_gamma                110.799(12)
_cell_formula_units_Z            2
_cell_length_a                   12.038(8)
_cell_length_b                   12.164(8)
_cell_length_c                   13.856(9)
_cell_measurement_reflns_used    2251
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.60
_cell_volume                     1701(2)
_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      240(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13879
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             806
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0333P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                3499
_reflns_number_total             6991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_52.cif
_cod_data_source_block           betaPent240
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C26.50 H31 Cu F12 N4 O6'
_cod_database_code               4306252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 -0.5000 0.0000 0.0590(2) Uani 1 2 d S . .
O1 O -0.0989(2) -0.6245(2) -0.14361(17) 0.0588(6) Uani 1 1 d . . .
C1 C -0.2603(6) -0.8040(6) -0.2906(4) 0.0813(14) Uani 1 1 d . . .
F1 F -0.300(2) -0.7333(18) -0.3384(11) 0.207(8) Uani 0.50 1 d P . .
F1A F -0.1897(15) -0.8303(17) -0.3272(12) 0.150(9) Uani 0.50 1 d P . .
F2 F -0.3765(9) -0.869(2) -0.3228(13) 0.147(8) Uani 0.50 1 d P . .
F2A F -0.2254(13) -0.7409(11) -0.3487(8) 0.114(5) Uani 0.50 1 d P . .
F3 F -0.2054(19) -0.8852(13) -0.3025(13) 0.099(5) Uani 0.50 1 d P . .
F3A F -0.3643(15) -0.8998(14) -0.3232(15) 0.166(8) Uani 0.50 1 d P . .
C2 C -0.1978(4) -0.7228(4) -0.1692(3) 0.0585(10) Uani 1 1 d . . .
C3 C -0.2549(4) -0.7670(3) -0.1033(3) 0.0699(11) Uani 1 1 d . . .
H3A H -0.3291 -0.8449 -0.1336 0.084 Uiso 1 1 calc R . .
C4 C -0.2063(4) -0.7004(4) 0.0051(3) 0.0604(10) Uani 1 1 d . . .
C5 C -0.2758(7) -0.7551(6) 0.0717(6) 0.0879(14) Uani 1 1 d . . .
F4 F -0.3447(15) -0.8692(11) 0.0383(10) 0.126(5) Uani 0.50 1 d P . .
F4A F -0.289(2) -0.6696(18) 0.1332(16) 0.137(7) Uani 0.50 1 d P . .
F5 F -0.1892(16) -0.7329(14) 0.1703(11) 0.141(5) Uani 0.50 1 d P . .
F5A F -0.4036(10) -0.8383(13) 0.0052(10) 0.136(5) Uani 0.50 1 d P . .
F6 F -0.331(2) -0.6952(18) 0.1095(16) 0.142(8) Uani 0.50 1 d P . .
F6A F -0.224(2) -0.8144(18) 0.1121(17) 0.166(9) Uani 0.50 1 d P . .
O2 O -0.1096(2) -0.5970(2) 0.05866(18) 0.0624(7) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.5000 0.04909(19) Uani 1 2 d S . .
O3 O 0.1496(2) 0.11134(19) 0.47587(16) 0.0521(6) Uani 1 1 d . . .
C6 C 0.3614(5) 0.2153(4) 0.4894(4) 0.0632(11) Uani 1 1 d . . .
F7 F 0.460(2) 0.3005(18) 0.5771(14) 0.121(8) Uani 0.50 1 d P . .
F7A F 0.434(2) 0.178(2) 0.458(2) 0.135(8) Uani 0.50 1 d P . .
F8 F 0.315(2) 0.251(2) 0.4185(17) 0.117(7) Uani 0.50 1 d P . .
F8A F 0.407(2) 0.157(2) 0.4301(18) 0.115(6) Uani 0.50 1 d P . .
F9 F 0.432(2) 0.3123(16) 0.5744(16) 0.105(6) Uani 0.50 1 d P . .
F9A F 0.316(2) 0.279(2) 0.4368(19) 0.097(6) Uani 0.50 1 d P . .
C7 C 0.2585(4) 0.1185(3) 0.5112(3) 0.0486(9) Uani 1 1 d . . .
C8 C 0.2992(3) 0.0526(3) 0.5688(3) 0.0582(9) Uani 1 1 d . . .
H8A H 0.3863 0.0694 0.5911 0.070 Uiso 1 1 calc R . .
C9 C 0.2189(4) -0.0354(3) 0.5946(2) 0.0506(9) Uani 1 1 d . . .
C10 C 0.2757(6) -0.1026(6) 0.6588(5) 0.0791(13) Uani 1 1 d . . .
F10 F 0.3684(14) -0.1182(14) 0.6297(11) 0.121(5) Uani 0.50 1 d P . .
F11 F 0.3904(14) -0.0638(19) 0.6945(15) 0.148(6) Uani 0.50 1 d P . .
F12 F 0.316(2) -0.0414(13) 0.7614(12) 0.147(9) Uani 0.50 1 d P . .
F10A F 0.217(2) -0.2234(19) 0.611(2) 0.183(12) Uani 0.50 1 d P . .
F11A F 0.1938(15) -0.2101(15) 0.6412(17) 0.101(5) Uani 0.50 1 d P . .
F12A F 0.256(3) -0.086(3) 0.7438(18) 0.216(10) Uani 0.50 1 d P . .
O4 O 0.1010(2) -0.07100(19) 0.57236(16) 0.0520(6) Uani 1 1 d . . .
O01 O -0.1642(2) -0.4256(2) -0.04303(17) 0.0634(7) Uani 1 1 d . . .
N1 N -0.1746(3) -0.3251(3) -0.0470(2) 0.0556(8) Uani 1 1 d . . .
C01 C -0.2022(4) -0.2988(3) -0.1498(3) 0.0594(10) Uani 1 1 d . . .
C02 C -0.0781(4) -0.2689(4) -0.1707(3) 0.0771(12) Uani 1 1 d . . .
H02A H -0.0672 -0.3454 -0.1909 0.116 Uiso 1 1 calc R . .
H02B H -0.0056 -0.2057 -0.1059 0.116 Uiso 1 1 calc R . .
H02C H -0.0829 -0.2368 -0.2285 0.116 Uiso 1 1 calc R . .
C03 C -0.3128(4) -0.4182(3) -0.2398(3) 0.0893(14) Uani 1 1 d . . .
H03A H -0.2852 -0.4842 -0.2542 0.134 Uiso 1 1 calc R . .
H03B H -0.3383 -0.4002 -0.3044 0.134 Uiso 1 1 calc R . .
H03C H -0.3852 -0.4462 -0.2182 0.134 Uiso 1 1 calc R . .
C04 C -0.2303(3) -0.1849(3) -0.1171(3) 0.0566(9) Uani 1 1 d . . .
C05 C -0.1627(4) -0.0751(3) -0.1477(3) 0.0765(12) Uani 1 1 d . . .
H05A H -0.1863 -0.0080 -0.1238 0.115 Uiso 1 1 calc R . .
H05B H -0.1883 -0.1037 -0.2253 0.115 Uiso 1 1 calc R . .
H05C H -0.0704 -0.0435 -0.1138 0.115 Uiso 1 1 calc R . .
C06 C -0.3729(4) -0.2179(4) -0.1508(3) 0.0887(13) Uani 1 1 d . . .
H06A H -0.3826 -0.1412 -0.1273 0.133 Uiso 1 1 calc R . .
H06B H -0.4119 -0.2751 -0.1181 0.133 Uiso 1 1 calc R . .
H06C H -0.4150 -0.2583 -0.2285 0.133 Uiso 1 1 calc R . .
N2 N -0.1774(3) -0.1426(3) 0.0027(2) 0.0539(7) Uani 1 1 d . . .
O02 O -0.1660(2) -0.0388(2) 0.06251(18) 0.0711(7) Uani 1 1 d . . .
C07 C -0.1552(3) -0.2296(3) 0.0369(3) 0.0499(9) Uani 1 1 d . . .
C08 C -0.1220(3) -0.2248(3) 0.1459(3) 0.0474(8) Uani 1 1 d . . .
C09 C -0.0921(3) -0.1247(3) 0.2378(3) 0.0538(9) Uani 1 1 d . . .
H09A H -0.0883 -0.0460 0.2384 0.065 Uiso 1 1 calc R . .
N3 N -0.0696(3) -0.1548(3) 0.3246(2) 0.0536(7) Uani 1 1 d . . .
N4 N -0.0872(3) -0.2759(3) 0.2872(2) 0.0523(7) Uani 1 1 d . . .
C041 C -0.0754(4) -0.3440(3) 0.3590(3) 0.0650(10) Uani 1 1 d . . .
H04A H -0.0135 -0.2834 0.4309 0.078 Uiso 1 1 calc R . .
H04B H -0.0410 -0.4022 0.3337 0.078 Uiso 1 1 calc R . .
C042 C -0.2002(4) -0.4178(3) 0.3668(3) 0.0713(11) Uani 1 1 d . . .
H04C H -0.2602 -0.4833 0.2962 0.086 Uiso 1 1 calc R . .
H04D H -0.2381 -0.3611 0.3872 0.086 Uiso 1 1 calc R . .
C043 C -0.1817(5) -0.4796(4) 0.4490(4) 0.1049(16) Uani 1 1 d . . .
H04E H -0.1398 -0.5328 0.4304 0.126 Uiso 1 1 calc R . .
H04F H -0.1247 -0.4136 0.5200 0.126 Uiso 1 1 calc R . .
C044 C -0.3057(6) -0.5590(5) 0.4547(4) 0.157(2) Uani 1 1 d . . .
H04G H -0.2886 -0.5964 0.5079 0.235 Uiso 1 1 calc R . .
H04H H -0.3621 -0.6255 0.3850 0.235 Uiso 1 1 calc R . .
H04I H -0.3467 -0.5064 0.4750 0.235 Uiso 1 1 calc R . .
C010 C -0.1177(3) -0.3181(3) 0.1814(3) 0.0535(9) Uani 1 1 d . . .
H01A H -0.1336 -0.3990 0.1386 0.064 Uiso 1 1 calc R . .
C1S C -0.459(2) -0.326(3) 0.1085(18) 0.249(17) Uani 0.50 1 d PD . 1
H1SA H -0.4311 -0.3017 0.1852 0.374 Uiso 0.50 1 d PR . 1
H1SB H -0.3938 -0.2711 0.0912 0.374 Uiso 0.50 1 d PR . 1
H1SC H -0.5376 -0.3211 0.0802 0.374 Uiso 0.50 1 d PR . 1
C2S C -0.461(2) -0.445(3) 0.1083(14) 0.26(2) Uani 0.50 1 d PD . 1
C3S C -0.5000 -0.5000 0.0000 0.177(6) Uani 1 2 d SD . 1
C4S C -0.497(2) -0.6136(18) -0.0463(15) 0.238(18) Uani 0.50 1 d PD . 1
C5S C -0.5382(16) -0.6808(12) -0.1618(9) 0.098(4) Uani 0.50 1 d PD . 1
H5SA H -0.5305 -0.7584 -0.1783 0.147 Uiso 0.50 1 d PR . 1
H5SB H -0.6254 -0.6978 -0.1989 0.147 Uiso 0.50 1 d PR . 1
H5SC H -0.4821 -0.6234 -0.1843 0.147 Uiso 0.50 1 d PR . 1
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
_geom_angle_publ_flag
O1 Cu1 O1 180.0 2_545 . ?
O1 Cu1 O2 92.64(11) 2_545 2_545 ?
O1 Cu1 O2 87.36(11) . 2_545 ?
O1 Cu1 O2 87.36(11) 2_545 . ?
O1 Cu1 O2 92.64(11) . . ?
O2 Cu1 O2 180.0 2_545 . ?
O1 Cu1 O01 84.04(9) 2_545 2_545 ?
O1 Cu1 O01 95.96(9) . 2_545 ?
O2 Cu1 O01 83.66(10) 2_545 2_545 ?
O2 Cu1 O01 96.34(10) . 2_545 ?
O1 Cu1 O01 95.96(9) 2_545 . ?
O1 Cu1 O01 84.04(9) . . ?
O2 Cu1 O01 96.34(10) 2_545 . ?
O2 Cu1 O01 83.65(10) . . ?
O01 Cu1 O01 180.0 2_545 . ?
C2 O1 Cu1 124.6(2) . . ?
F1A C1 F2 125.6(11) . . ?
F1A C1 F3A 109.5(12) . . ?
F2 C1 F3A 21.0(15) . . ?
F1A C1 F2A 67.0(10) . . ?
F2 C1 F2A 114.4(14) . . ?
F3A C1 F2A 124.1(12) . . ?
F1A C1 F1 108.9(13) . . ?
F2 C1 F1 81.4(12) . . ?
F3A C1 F1 100.0(14) . . ?
F2A C1 F1 43.3(9) . . ?
F1A C1 F3 35.9(12) . . ?
F2 C1 F3 107.3(13) . . ?
F3A C1 F3 86.5(12) . . ?
F2A C1 F3 102.6(11) . . ?
F1 C1 F3 142.0(11) . . ?
F1A C1 C2 114.6(9) . . ?
F2 C1 C2 113.4(9) . . ?
F3A C1 C2 117.4(10) . . ?
F2A C1 C2 113.0(6) . . ?
F1 C1 C2 105.0(8) . . ?
F3 C1 C2 104.9(9) . . ?
F2A F1 C1 65.3(13) . . ?
F2A F1 F2 102.4(17) . . ?
C1 F1 F2 46.2(8) . . ?
F3 F1A C1 84(2) . . ?
F3 F1A F2A 143(3) . . ?
C1 F1A F2A 59.9(9) . . ?
C1 F2 F1 52.3(8) . . ?
F1 F2A C1 71.3(14) . . ?
F1 F2A F1A 122.5(19) . . ?
C1 F2A F1A 53.2(7) . . ?
F1A F3 C1 59.9(19) . . ?
O1 C2 C3 128.2(3) . . ?
O1 C2 C1 113.8(4) . . ?
C3 C2 C1 117.9(4) . . ?
O1 C2 Cu1 34.15(15) . . ?
C3 C2 Cu1 94.1(2) . . ?
C1 C2 Cu1 148.0(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 Cu1 61.0(2) . . ?
C2 C3 Cu1 60.7(2) . . ?
O2 C4 C3 128.0(3) . . ?
O2 C4 C5 113.7(4) . . ?
C3 C4 C5 118.3(4) . . ?
O2 C4 Cu1 34.02(16) . . ?
C3 C4 Cu1 94.0(2) . . ?
C5 C4 Cu1 147.7(4) . . ?
F4 C5 F6A 65.9(10) . . ?
F4 C5 F4A 126.3(11) . . ?
F6A C5 F4A 118.5(14) . . ?
F4 C5 F6 109.9(13) . . ?
F6A C5 F6 128.4(13) . . ?
F4A C5 F6 21.3(19) . . ?
F4 C5 F5 102.7(10) . . ?
F6A C5 F5 43.3(9) . . ?
F4A C5 F5 78.8(12) . . ?
F6 C5 F5 95.6(14) . . ?
F4 C5 F5A 43.2(7) . . ?
F6A C5 F5A 108.9(12) . . ?
F4A C5 F5A 101.3(13) . . ?
F6 C5 F5A 80.1(13) . . ?
F5 C5 F5A 137.6(8) . . ?
F4 C5 C4 119.5(7) . . ?
F6A C5 C4 109.4(8) . . ?
F4A C5 C4 109.1(10) . . ?
F6 C5 C4 115.1(9) . . ?
F5 C5 C4 110.7(8) . . ?
F5A C5 C4 109.1(7) . . ?
F5A F4 C5 77.6(13) . . ?
F5A F4 F6A 135.0(19) . . ?
C5 F4 F6A 57.8(8) . . ?
C5 F4A F5 53.8(10) . . ?
F6A F5 C5 61.1(16) . . ?
F6A F5 F4A 105(2) . . ?
C5 F5 F4A 47.4(9) . . ?
F4 F5A C5 59.2(11) . . ?
F4 F5A F6 94.5(16) . . ?
C5 F5A F6 46.6(8) . . ?
C5 F6 F5A 53.3(9) . . ?
F5 F6A C5 75.6(17) . . ?
F5 F6A F4 122(2) . . ?
C5 F6A F4 56.3(9) . . ?
C4 O2 Cu1 124.8(2) . . ?
O4 Cu2 O4 179.999(1) . 2_556 ?
O4 Cu2 O3 91.62(11) . . ?
O4 Cu2 O3 88.38(11) 2_556 . ?
O4 Cu2 O3 88.38(11) . 2_556 ?
O4 Cu2 O3 91.62(11) 2_556 2_556 ?
O3 Cu2 O3 180.0 . 2_556 ?
O4 Cu2 N3 94.07(10) . . ?
O4 Cu2 N3 85.93(10) 2_556 . ?
O3 Cu2 N3 89.15(9) . . ?
O3 Cu2 N3 90.85(9) 2_556 . ?
O4 Cu2 N3 85.93(10) . 2_556 ?
O4 Cu2 N3 94.07(10) 2_556 2_556 ?
O3 Cu2 N3 90.85(9) . 2_556 ?
O3 Cu2 N3 89.15(9) 2_556 2_556 ?
N3 Cu2 N3 180.0 . 2_556 ?
C7 O3 Cu2 123.5(2) . . ?
F8 C6 F7A 104.0(15) . . ?
F8 C6 F9 107.4(15) . . ?
F7A C6 F9 106.9(17) . . ?
F8 C6 F8A 93.3(15) . . ?
F7A C6 F8A 17(2) . . ?
F9 C6 F8A 123.2(16) . . ?
F8 C6 F7 118.6(16) . . ?
F7A C6 F7 90.0(17) . . ?
F9 C6 F7 18(2) . . ?
F8A C6 F7 106.7(16) . . ?
F8 C6 F9A 16.0(19) . . ?
F7A C6 F9A 116.1(13) . . ?
F9 C6 F9A 93.1(16) . . ?
F8A C6 F9A 107.7(13) . . ?
F7 C6 F9A 106.4(15) . . ?
F8 C6 C7 112.8(12) . . ?
F7A C6 C7 115.5(10) . . ?
F9 C6 C7 109.6(11) . . ?
F8A C6 C7 109.4(9) . . ?
F7 C6 C7 113.5(10) . . ?
F9A C6 C7 112.8(11) . . ?
O3 C7 C8 128.6(3) . . ?
O3 C7 C6 115.2(4) . . ?
C8 C7 C6 116.2(4) . . ?
O3 C7 Cu2 35.49(16) . . ?
C8 C7 Cu2 93.1(2) . . ?
C6 C7 Cu2 150.6(3) . . ?
C9 C8 C7 122.7(3) . . ?
C9 C8 Cu2 60.9(2) . . ?
C7 C8 Cu2 61.9(2) . . ?
O4 C9 C8 128.2(3) . . ?
O4 C9 C10 113.9(4) . . ?
C8 C9 C10 117.9(4) . . ?
O4 C9 Cu2 33.73(15) . . ?
C8 C9 Cu2 94.5(2) . . ?
C10 C9 Cu2 147.5(3) . . ?
F11 C10 F11A 126.7(11) . . ?
F11 C10 F12A 100.2(13) . . ?
F11A C10 F12A 78.2(15) . . ?
F11 C10 F10A 112.2(14) . . ?
F11A C10 F10A 26.3(16) . . ?
F12A C10 F10A 102.6(15) . . ?
F11 C10 F12 73.2(12) . . ?
F11A C10 F12 105.3(14) . . ?
F12A C10 F12 30.3(18) . . ?
F10A C10 F12 125.5(14) . . ?
F11 C10 F10 40.2(9) . . ?
F11A C10 F10 106.4(12) . . ?
F12A C10 F10 134.6(12) . . ?
F10A C10 F10 82.3(12) . . ?
F12 C10 F10 112.4(13) . . ?
F11 C10 C9 118.2(8) . . ?
F11A C10 C9 112.0(9) . . ?
F12A C10 C9 109.5(9) . . ?
F10A C10 C9 112.3(11) . . ?
F12 C10 C9 110.6(9) . . ?
F10 C10 C9 110.0(7) . . ?
F11 F10 C10 61.4(14) . . ?
F11 F10 F10A 99(2) . . ?
C10 F10 F10A 47.4(9) . . ?
F10 F11 C10 78.4(18) . . ?
F10 F11 F12 133(2) . . ?
C10 F11 F12 56.4(9) . . ?
F12A F12 C10 71(3) . . ?
F12A F12 F11 116(4) . . ?
C10 F12 F11 50.4(9) . . ?
F11A F10A C10 73(3) . . ?
F11A F10A F10 119(4) . . ?
C10 F10A F10 50.3(9) . . ?
F10A F11A C10 81(3) . . ?
F10A F11A F12A 127(4) . . ?
C10 F11A F12A 51.0(10) . . ?
F12 F12A C10 79(4) . . ?
F12 F12A F11A 124(4) . . ?
C10 F12A F11A 50.8(10) . . ?
C9 O4 Cu2 125.2(2) . . ?
N1 O01 Cu1 140.4(2) . . ?
O01 N1 C07 125.5(3) . . ?
O01 N1 C01 122.4(3) . . ?
C07 N1 C01 112.0(3) . . ?
N1 C01 C03 108.4(3) . . ?
N1 C01 C02 104.6(3) . . ?
C03 C01 C02 110.5(3) . . ?
N1 C01 C04 101.5(3) . . ?
C03 C01 C04 116.1(3) . . ?
C02 C01 C04 114.4(3) . . ?
N2 C04 C05 108.3(3) . . ?
N2 C04 C06 106.0(3) . . ?
C05 C04 C06 109.8(3) . . ?
N2 C04 C01 101.6(3) . . ?
C05 C04 C01 115.6(3) . . ?
C06 C04 C01 114.5(3) . . ?
O02 N2 C07 125.4(3) . . ?
O02 N2 C04 121.7(3) . . ?
C07 N2 C04 112.7(3) . . ?
N1 C07 N2 109.2(3) . . ?
N1 C07 C08 124.9(3) . . ?
N2 C07 C08 125.8(3) . . ?
C010 C08 C09 104.6(3) . . ?
C010 C08 C07 127.7(3) . . ?
C09 C08 C07 127.7(3) . . ?
N3 C09 C08 111.3(3) . . ?
C09 N3 N4 104.7(3) . . ?
C09 N3 Cu2 120.6(2) . . ?
N4 N3 Cu2 134.7(2) . . ?
C010 N4 N3 111.1(3) . . ?
C010 N4 C041 127.9(3) . . ?
N3 N4 C041 120.9(3) . . ?
N4 C041 C042 113.4(3) . . ?
C041 C042 C043 111.6(3) . . ?
C044 C043 C042 112.8(4) . . ?
N4 C010 C08 108.4(3) . . ?
C5S C1S C4S 133(4) 2_445 2_445 ?
C5S C1S C2S 84(3) 2_445 . ?
C4S C1S C2S 67(3) 2_445 . ?
C4S C2S C3S 62.0(11) 2_445 . ?
C4S C2S C1S 36.0(15) 2_445 . ?
C3S C2S C1S 96.1(17) . . ?
C4S C2S C5S 60.6(17) 2_445 2_445 ?
C3S C2S C5S 123(2) . 2_445 ?
C1S C2S C5S 28.4(11) . 2_445 ?
C2S C3S C2S 179.996(2) 2_445 . ?
C2S C3S C4S 121.3(15) 2_445 2_445 ?
C2S C3S C4S 58.7(15) . 2_445 ?
C2S C3S C4S 58.7(15) 2_445 . ?
C2S C3S C4S 121.3(15) . . ?
C4S C3S C4S 179.998(5) 2_445 . ?
C1S C4S C2S 77(2) 2_445 2_445 ?
C1S C4S C3S 132(3) 2_445 . ?
C2S C4S C3S 59.3(13) 2_445 . ?
C1S C4S C5S 21.6(19) 2_445 . ?
C2S C4S C5S 66.0(16) 2_445 . ?
C3S C4S C5S 125.3(18) . . ?
C1S C5S C4S 26(3) 2_445 . ?
C1S C5S C2S 68(2) 2_445 2_445 ?
C4S C5S C2S 53.4(12) . 2_445 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.924(2) 2_545 ?
Cu1 O1 1.924(2) . ?
Cu1 O2 1.926(2) 2_545 ?
Cu1 O2 1.926(2) . ?
Cu1 O01 2.449(3) 2_545 ?
Cu1 O01 2.449(3) . ?
O1 C2 1.240(4) . ?
C1 F1A 1.192(15) . ?
C1 F2 1.225(13) . ?
C1 F3A 1.243(14) . ?
C1 F2A 1.287(11) . ?
C1 F1 1.342(15) . ?
C1 F3 1.370(18) . ?
C1 C2 1.545(5) . ?
F1 F2A 0.972(19) . ?
F1 F2 1.68(2) . ?
F1A F3 0.81(2) . ?
F1A F2A 1.37(2) . ?
C2 C3 1.377(5) . ?
C3 C4 1.370(5) . ?
C4 O2 1.244(4) . ?
C4 C5 1.516(6) . ?
C5 F4 1.226(11) . ?
C5 F6A 1.247(16) . ?
C5 F4A 1.260(19) . ?
C5 F6 1.264(17) . ?
C5 F5 1.380(18) . ?
C5 F5A 1.394(13) . ?
F4 F5A 0.978(14) . ?
F4 F6A 1.35(2) . ?
F4A F5 1.68(3) . ?
F5 F6A 0.977(18) . ?
F5A F6 1.71(2) . ?
Cu2 O4 1.937(2) . ?
Cu2 O4 1.937(2) 2_556 ?
Cu2 O3 1.998(2) . ?
Cu2 O3 1.998(2) 2_556 ?
Cu2 N3 2.402(3) . ?
Cu2 N3 2.402(3) 2_556 ?
O3 C7 1.236(4) . ?
C6 F8 1.245(18) . ?
C6 F7A 1.253(18) . ?
C6 F9 1.264(17) . ?
C6 F8A 1.313(19) . ?
C6 F7 1.312(19) . ?
C6 F9A 1.346(19) . ?
C6 C7 1.530(5) . ?
C7 C8 1.379(4) . ?
C8 C9 1.356(4) . ?
C9 O4 1.253(4) . ?
C9 C10 1.533(5) . ?
C10 F11 1.201(14) . ?
C10 F11A 1.244(15) . ?
C10 F12A 1.25(2) . ?
C10 F10A 1.28(2) . ?
C10 F12 1.298(18) . ?
C10 F10 1.340(14) . ?
F10 F11 0.882(18) . ?
F10 F10A 1.73(3) . ?
F11 F12 1.49(3) . ?
F12 F12A 0.67(4) . ?
F10A F11A 0.58(4) . ?
F11A F12A 1.57(3) . ?
O01 N1 1.285(3) . ?
N1 C07 1.331(4) . ?
N1 C01 1.512(4) . ?
C01 C03 1.525(4) . ?
C01 C02 1.529(5) . ?
C01 C04 1.533(5) . ?
C04 N2 1.493(4) . ?
C04 C05 1.519(4) . ?
C04 C06 1.526(5) . ?
N2 O02 1.271(3) . ?
N2 C07 1.338(4) . ?
C07 C08 1.439(4) . ?
C08 C010 1.352(4) . ?
C08 C09 1.392(4) . ?
C09 N3 1.328(4) . ?
N3 N4 1.356(3) . ?
N4 C010 1.332(4) . ?
N4 C041 1.449(4) . ?
C041 C042 1.500(4) . ?
C042 C043 1.520(5) . ?
C043 C044 1.497(6) . ?
C1S C5S 0.74(2) 2_445 ?
C1S C4S 0.86(3) 2_445 ?
C1S C2S 1.429(19) . ?
C2S C4S 1.35(3) 2_445 ?
C2S C3S 1.359(17) . ?
C2S C5S 1.54(3) 2_445 ?
C3S C2S 1.359(17) 2_445 ?
C3S C4S 1.395(18) 2_445 ?
C3S C4S 1.395(18) . ?
C4S C1S 0.86(3) 2_445 ?
C4S C2S 1.35(3) 2_445 ?
C4S C5S 1.464(18) . ?
C5S C1S 0.74(2) 2_445 ?
C5S C2S 1.54(3) 2_445 ?
