#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306265.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_4306265
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 H30.5 Cl0.5 Cu F12 N4 O6'
_chemical_formula_weight         810.31
_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)) chloropentane 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                98.749(3)
_cell_angle_beta                 112.126(2)
_cell_angle_gamma                96.373(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8056(18)
_cell_length_b                   13.315(2)
_cell_length_c                   13.614(2)
_cell_measurement_reflns_used    5114
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.36
_cell_volume                     1762.8(5)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13611
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0107(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         5036
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+0.7716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                4175
_reflns_number_total             5036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_65.cif
_cod_data_source_block           C5Cl295
_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_cell_volume        1762.9(5)
_cod_original_formula_sum        'C26.50 H30.50 Cl0.50 Cu F12 N4 O6'
_cod_database_code               4306265
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 0.0000 0.0000 0.05075(19) Uani 1 2 d S . .
O1 O 0.1270(2) 0.12783(15) 0.02598(16) 0.0609(5) Uani 1 1 d . . .
C1 C 0.2953(6) 0.2456(3) 0.0167(5) 0.0920(13) Uani 1 1 d . . .
F1 F 0.3529(12) 0.2909(9) 0.1327(9) 0.127(3) Uani 0.50 1 d P . .
F2 F 0.218(2) 0.2966(14) -0.046(2) 0.217(10) Uani 0.50 1 d P . .
F3 F 0.4030(16) 0.2518(13) 0.0001(16) 0.148(8) Uani 0.50 1 d P . .
F1A F 0.346(3) 0.2769(14) 0.0980(12) 0.273(12) Uani 0.50 1 d P . .
F2A F 0.2146(16) 0.3087(9) -0.0028(15) 0.136(7) Uani 0.50 1 d P . .
F3A F 0.367(2) 0.2625(14) -0.0360(15) 0.142(8) Uani 0.50 1 d P . .
C2 C 0.2206(3) 0.1356(2) -0.0057(3) 0.0635(8) Uani 1 1 d . . .
C3 C 0.2626(4) 0.0580(3) -0.0569(3) 0.0719(9) Uani 1 1 d . . .
H3A H 0.3339 0.0754 -0.0773 0.086 Uiso 1 1 calc R . .
C4 C 0.2042(3) -0.0437(2) -0.0791(2) 0.0595(8) Uani 1 1 d . . .
C5 C 0.2565(5) -0.1237(3) -0.1377(4) 0.0845(11) Uani 1 1 d . . .
F4 F 0.242(2) -0.2103(8) -0.1208(19) 0.159(8) Uani 0.50 1 d P . .
F5 F 0.3908(10) -0.0969(10) -0.1042(11) 0.129(4) Uani 0.50 1 d P . .
F6 F 0.211(2) -0.1233(16) -0.2361(8) 0.173(6) Uani 0.50 1 d P . .
F4A F 0.2958(18) -0.1920(12) -0.0799(12) 0.154(8) Uani 0.50 1 d P . .
F5A F 0.341(2) -0.0905(9) -0.1743(16) 0.153(6) Uani 0.50 1 d P . .
F6A F 0.1514(12) -0.1795(11) -0.2272(12) 0.136(5) Uani 0.50 1 d P . .
O2 O 0.1097(2) -0.08132(15) -0.05675(16) 0.0585(5) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.0599(2) Uani 1 2 d S . .
O3 O 0.4825(2) 0.54745(15) 0.36628(17) 0.0643(6) Uani 1 1 d . . .
C6 C 0.5035(6) 0.5583(4) 0.2044(4) 0.0899(12) Uani 1 1 d . . .
F7 F 0.3692(16) 0.5380(10) 0.1548(11) 0.136(5) Uani 0.50 1 d P . .
F8 F 0.5402(18) 0.6499(5) 0.2140(9) 0.121(5) Uani 0.50 1 d P . .
F9 F 0.528(3) 0.5158(11) 0.1413(11) 0.198(8) Uani 0.50 1 d P . .
F7A F 0.6019(17) 0.6394(12) 0.2195(14) 0.189(8) Uani 0.50 1 d P . .
F8A F 0.395(2) 0.5969(13) 0.1777(14) 0.162(8) Uani 0.50 1 d P . .
F9A F 0.5210(13) 0.4877(9) 0.1199(9) 0.107(3) Uani 0.50 1 d P . .
C7 C 0.5453(4) 0.5200(2) 0.3101(3) 0.0645(8) Uani 1 1 d . . .
C8 C 0.6465(4) 0.4619(3) 0.3329(3) 0.0751(10) Uani 1 1 d . . .
H8A H 0.6842 0.4462 0.2825 0.090 Uiso 1 1 calc R . .
C9 C 0.6936(3) 0.4266(2) 0.4268(3) 0.0592(8) Uani 1 1 d . . .
C10 C 0.8087(4) 0.3652(3) 0.4481(4) 0.0773(10) Uani 1 1 d . . .
F10 F 0.8466(17) 0.3440(13) 0.3700(11) 0.138(6) Uani 0.50 1 d P . .
F11 F 0.7794(19) 0.2811(11) 0.4711(16) 0.127(7) Uani 0.50 1 d P . .
F12 F 0.9175(17) 0.4184(15) 0.5265(15) 0.171(9) Uani 0.50 1 d P . .
F10A F 0.8901(16) 0.3829(16) 0.5481(11) 0.147(8) Uani 0.50 1 d P . .
F11A F 0.762(2) 0.2679(11) 0.4240(16) 0.151(8) Uani 0.50 1 d P . .
F12A F 0.8764(14) 0.3814(13) 0.3896(15) 0.134(6) Uani 0.50 1 d P . .
O4 O 0.6528(2) 0.43642(15) 0.50197(17) 0.0600(5) Uani 1 1 d . . .
O01 O 0.0951(2) -0.01666(16) 0.17917(17) 0.0655(6) Uani 1 1 d . . .
N1 N 0.2201(3) -0.02480(18) 0.23134(19) 0.0565(6) Uani 1 1 d . . .
C01 C 0.2599(4) -0.1268(2) 0.2478(2) 0.0623(8) Uani 1 1 d . . .
C02 C 0.2135(4) -0.1556(3) 0.3339(3) 0.0886(11) Uani 1 1 d . . .
H02A H 0.1161 -0.1723 0.3042 0.133 Uiso 1 1 calc R . .
H02B H 0.2447 -0.0983 0.3948 0.133 Uiso 1 1 calc R . .
H02C H 0.2505 -0.2143 0.3572 0.133 Uiso 1 1 calc R . .
C03 C 0.1892(4) -0.2079(2) 0.1436(3) 0.0814(11) Uani 1 1 d . . .
H03A H 0.0932 -0.2208 0.1255 0.122 Uiso 1 1 calc R . .
H03B H 0.2237 -0.2707 0.1532 0.122 Uiso 1 1 calc R . .
H03C H 0.2060 -0.1836 0.0860 0.122 Uiso 1 1 calc R . .
C04 C 0.4147(3) -0.0969(2) 0.2878(3) 0.0618(8) Uani 1 1 d . . .
C05 C 0.4972(4) -0.1482(3) 0.3765(3) 0.0872(11) Uani 1 1 d . . .
H05A H 0.5923 -0.1258 0.3951 0.131 Uiso 1 1 calc R . .
H05B H 0.4739 -0.2219 0.3513 0.131 Uiso 1 1 calc R . .
H05C H 0.4776 -0.1294 0.4393 0.131 Uiso 1 1 calc R . .
C06 C 0.4663(4) -0.1044(3) 0.1979(3) 0.0811(10) Uani 1 1 d . . .
H06A H 0.5636 -0.0854 0.2290 0.122 Uiso 1 1 calc R . .
H06B H 0.4280 -0.0584 0.1514 0.122 Uiso 1 1 calc R . .
H06C H 0.4398 -0.1740 0.1563 0.122 Uiso 1 1 calc R . .
N2 N 0.4353(3) 0.01602(19) 0.3333(2) 0.0591(6) Uani 1 1 d . . .
O02 O 0.5516(2) 0.06998(18) 0.3928(2) 0.0760(7) Uani 1 1 d . . .
C07 C 0.3202(3) 0.0537(2) 0.2919(2) 0.0523(7) Uani 1 1 d . . .
C08 C 0.3079(3) 0.1598(2) 0.3122(2) 0.0517(7) Uani 1 1 d . . .
C09 C 0.4082(3) 0.2446(2) 0.3794(2) 0.0581(7) Uani 1 1 d . . .
H09A H 0.4986 0.2408 0.4179 0.070 Uiso 1 1 calc R . .
N3 N 0.3587(3) 0.33075(19) 0.3814(2) 0.0606(6) Uani 1 1 d . . .
N4 N 0.2251(3) 0.30187(19) 0.3142(2) 0.0652(7) Uani 1 1 d . . .
C041 C 0.1370(4) 0.3784(3) 0.2949(3) 0.0900(12) Uani 1 1 d . . .
H04A H 0.0650 0.3600 0.3187 0.108 Uiso 1 1 calc R . .
H04B H 0.1895 0.4449 0.3396 0.108 Uiso 1 1 calc R . .
C042 C 0.0774(7) 0.3894(5) 0.1870(5) 0.158(3) Uani 1 1 d . . .
H04C H 0.0146 0.3263 0.1427 0.190 Uiso 1 1 calc R . .
H04D H 0.1475 0.4008 0.1595 0.190 Uiso 1 1 calc R . .
C043 C -0.0025(10) 0.4850(8) 0.1781(7) 0.234(5) Uani 1 1 d . . .
H04E H -0.0013 0.5133 0.2486 0.281 Uiso 1 1 calc R . .
H04Y H 0.0433 0.5390 0.1566 0.281 Uiso 1 1 calc R . .
C044 C -0.1118(14) 0.4599(11) 0.1167(12) 0.304(7) Uiso 1 1 d . . .
H04F H -0.1559 0.5187 0.1106 0.456 Uiso 1 1 calc R . .
H04G H -0.1588 0.4095 0.1402 0.456 Uiso 1 1 calc R . .
H04H H -0.1132 0.4301 0.0474 0.456 Uiso 1 1 calc R . .
C010 C 0.1922(3) 0.2017(2) 0.2727(2) 0.0624(8) Uani 1 1 d . . .
H01A H 0.1063 0.1656 0.2252 0.075 Uiso 1 1 calc R . .
Cl1S Cl -0.1500(7) -0.2353(7) 0.4691(7) 0.248(3) Uani 0.50 1 d PD . 1
C1S C -0.072(4) -0.108(2) 0.527(2) 0.258(14) Uani 0.50 1 d PD . 1
H1SA H 0.0034 -0.1004 0.5955 0.309 Uiso 0.50 1 d PR . 1
H1SB H -0.1423 -0.0753 0.5393 0.309 Uiso 0.50 1 d PR . 1
C2S C -0.094(3) -0.061(4) 0.428(3) 0.42(6) Uani 0.50 1 d PD . 1
H2SA H -0.1714 -0.0506 0.3681 0.502 Uiso 0.50 1 d PR . 1
H2SB H -0.0426 -0.1031 0.3999 0.502 Uiso 0.50 1 d PR . 1
C3S C 0.021(4) 0.032(2) 0.494(3) 0.249(18) Uani 0.50 1 d PD . 1
H3SA H 0.1165 0.0259 0.5136 0.299 Uiso 0.50 1 d PR . 1
H3SB H 0.0068 0.0477 0.5605 0.299 Uiso 0.50 1 d PR . 1
C4S C 0.052(3) 0.147(2) 0.535(2) 0.35(3) Uani 0.50 1 d PD . 1
H4SA H -0.0425 0.1552 0.5107 0.419 Uiso 0.50 1 d PR . 1
H4SB H 0.0839 0.1435 0.4772 0.419 Uiso 0.50 1 d PR . 1
C5S C 0.147(2) 0.196(3) 0.650(2) 0.30(2) Uani 0.50 1 d PD . 1
H5SA H 0.1496 0.2646 0.6347 0.453 Uiso 0.50 1 d PR . 1
H5SB H 0.1133 0.1929 0.7065 0.453 Uiso 0.50 1 d PR . 1
H5SC H 0.2388 0.1813 0.6733 0.453 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'
Cl Cl 0.1484 0.1585 '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 ?
O1 Cu1 O2 89.27(8) . 2 ?
O1 Cu1 O2 90.73(8) 2 2 ?
O1 Cu1 O2 90.73(8) . . ?
O1 Cu1 O2 89.27(8) 2 . ?
O2 Cu1 O2 180.0 2 . ?
O1 Cu1 O01 93.55(8) . . ?
O1 Cu1 O01 86.44(8) 2 . ?
O2 Cu1 O01 81.37(8) 2 . ?
O2 Cu1 O01 98.63(8) . . ?
O1 Cu1 O01 86.45(8) . 2 ?
O1 Cu1 O01 93.56(8) 2 2 ?
O2 Cu1 O01 98.63(8) 2 2 ?
O2 Cu1 O01 81.37(8) . 2 ?
O01 Cu1 O01 180.0 . 2 ?
C2 O1 Cu1 125.2(2) . . ?
F1A C1 F3 93.1(17) . . ?
F1A C1 F2A 96.3(18) . . ?
F3 C1 F2A 124.9(11) . . ?
F1A C1 F3A 112.1(14) . . ?
F3 C1 F3A 25.1(16) . . ?
F2A C1 F3A 104.7(12) . . ?
F1A C1 F2 120.1(16) . . ?
F3 C1 F2 106.5(13) . . ?
F2A C1 F2 27.5(16) . . ?
F3A C1 F2 82.5(14) . . ?
F1A C1 F1 6.5(19) . . ?
F3 C1 F1 99.5(10) . . ?
F2A C1 F1 91.6(9) . . ?
F3A C1 F1 117.9(11) . . ?
F2 C1 F1 116.6(15) . . ?
F1A C1 C2 112.6(11) . . ?
F3 C1 C2 113.9(9) . . ?
F2A C1 C2 111.8(7) . . ?
F3A C1 C2 117.0(9) . . ?
F2 C1 C2 109.5(10) . . ?
F1 C1 C2 110.6(6) . . ?
F2A F2 C1 74(3) . . ?
F2A F2 F3A 114(4) . . ?
C1 F2 F3A 48.2(9) . . ?
F3A F3 C1 78(3) . . ?
F3A F3 F1A 107(4) . . ?
C1 F3 F1A 37.9(10) . . ?
C1 F1A F3 49.0(10) . . ?
C1 F1A F2A 47.1(13) . . ?
F3 F1A F2A 82.9(11) . . ?
F2 F2A C1 78(3) . . ?
F2 F2A F1A 111(3) . . ?
C1 F2A F1A 36.6(8) . . ?
F3 F3A C1 77(2) . . ?
F3 F3A F2 124(3) . . ?
C1 F3A F2 49.2(9) . . ?
O1 C2 C3 127.9(3) . . ?
O1 C2 C1 114.1(3) . . ?
C3 C2 C1 118.0(3) . . ?
O1 C2 Cu1 34.06(13) . . ?
C3 C2 Cu1 93.9(2) . . ?
C1 C2 Cu1 148.0(3) . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 Cu1 61.72(18) . . ?
C2 C3 Cu1 61.17(18) . . ?
O2 C4 C3 127.6(3) . . ?
O2 C4 C5 113.6(3) . . ?
C3 C4 C5 118.8(3) . . ?
O2 C4 Cu1 34.37(14) . . ?
C3 C4 Cu1 93.5(2) . . ?
C5 C4 Cu1 147.3(2) . . ?
F4 C5 F6 112.3(11) . . ?
F4 C5 F5A 123.9(9) . . ?
F6 C5 F5A 63.1(9) . . ?
F4 C5 F4A 28.7(12) . . ?
F6 C5 F4A 135.2(10) . . ?
F5A C5 F4A 113.3(11) . . ?
F4 C5 F5 103.4(11) . . ?
F6 C5 F5 104.2(10) . . ?
F5A C5 F5 41.6(8) . . ?
F4A C5 F5 80.1(10) . . ?
F4 C5 F6A 74.6(10) . . ?
F6 C5 F6A 44.5(9) . . ?
F5A C5 F6A 103.3(9) . . ?
F4A C5 F6A 103.0(9) . . ?
F5 C5 F6A 137.4(7) . . ?
F4 C5 C4 116.0(7) . . ?
F6 C5 C4 110.3(6) . . ?
F5A C5 C4 117.1(6) . . ?
F4A C5 C4 109.8(8) . . ?
F5 C5 C4 109.7(6) . . ?
F6A C5 C4 108.9(6) . . ?
F4A F4 C5 82.8(18) . . ?
F4A F4 F6A 139(2) . . ?
C5 F4 F6A 56.6(8) . . ?
F5A F5 C5 65.0(11) . . ?
F5A F5 F4A 105.8(15) . . ?
C5 F5 F4A 49.0(6) . . ?
F6A F6 C5 73.5(14) . . ?
F6A F6 F5A 126(2) . . ?
C5 F6 F5A 59.2(7) . . ?
F4 F4A C5 68.5(18) . . ?
F4 F4A F5 111(2) . . ?
C5 F4A F5 50.9(7) . . ?
F5 F5A C5 73.3(11) . . ?
F5 F5A F6 130.2(17) . . ?
C5 F5A F6 57.7(7) . . ?
F6 F6A C5 62.0(10) . . ?
F6 F6A F4 104.4(15) . . ?
C5 F6A F4 48.8(7) . . ?
C4 O2 Cu1 124.7(2) . . ?
O4 Cu2 O4 180.00(6) . 2_666 ?
O4 Cu2 O3 92.00(9) . . ?
O4 Cu2 O3 88.00(9) 2_666 . ?
O4 Cu2 O3 88.00(9) . 2_666 ?
O4 Cu2 O3 92.00(9) 2_666 2_666 ?
O3 Cu2 O3 180.00(14) . 2_666 ?
O4 Cu2 N3 95.14(9) . 2_666 ?
O4 Cu2 N3 84.86(9) 2_666 2_666 ?
O3 Cu2 N3 92.70(9) . 2_666 ?
O3 Cu2 N3 87.30(9) 2_666 2_666 ?
O4 Cu2 N3 84.86(9) . . ?
O4 Cu2 N3 95.14(9) 2_666 . ?
O3 Cu2 N3 87.30(9) . . ?
O3 Cu2 N3 92.70(9) 2_666 . ?
N3 Cu2 N3 180.00(12) 2_666 . ?
C7 O3 Cu2 123.9(2) . . ?
F9 C6 F8 108.7(11) . . ?
F9 C6 F8A 119.4(13) . . ?
F8 C6 F8A 74.2(10) . . ?
F9 C6 F7 99.2(15) . . ?
F8 C6 F7 107.5(9) . . ?
F8A C6 F7 34.6(9) . . ?
F9 C6 F7A 89.6(13) . . ?
F8 C6 F7A 29.7(10) . . ?
F8A C6 F7A 103.4(10) . . ?
F7 C6 F7A 134.6(9) . . ?
F9 C6 F9A 9.1(15) . . ?
F8 C6 F9A 117.5(8) . . ?
F8A C6 F9A 117.6(12) . . ?
F7 C6 F9A 93.4(9) . . ?
F7A C6 F9A 98.7(9) . . ?
F9 C6 C7 115.9(9) . . ?
F8 C6 C7 115.2(7) . . ?
F8A C6 C7 115.9(8) . . ?
F7 C6 C7 108.8(8) . . ?
F7A C6 C7 106.8(8) . . ?
F9A C6 C7 111.8(6) . . ?
F8A F7 C6 70(2) . . ?
F7A F8 C6 87.5(17) . . ?
F7A F8 F8A 141.0(19) . . ?
C6 F8 F8A 55.0(7) . . ?
C6 F9 F7A 51.6(8) . . ?
F8 F7A C6 62.8(16) . . ?
F8 F7A F9 91(2) . . ?
C6 F7A F9 38.8(8) . . ?
F7 F8A C6 76(2) . . ?
F7 F8A F8 124(3) . . ?
C6 F8A F8 50.8(9) . . ?
O3 C7 C8 128.1(3) . . ?
O3 C7 C6 114.0(3) . . ?
C8 C7 C6 118.0(3) . . ?
O3 C7 Cu2 34.92(14) . . ?
C8 C7 Cu2 93.3(2) . . ?
C6 C7 Cu2 148.6(3) . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 Cu2 60.93(17) . . ?
C7 C8 Cu2 61.55(18) . . ?
O4 C9 C8 128.2(3) . . ?
O4 C9 C10 112.3(3) . . ?
C8 C9 C10 119.5(3) . . ?
O4 C9 Cu2 34.03(14) . . ?
C8 C9 Cu2 94.2(2) . . ?
C10 C9 Cu2 146.2(2) . . ?
F11 C10 F10A 79.8(13) . . ?
F11 C10 F11A 26.9(13) . . ?
F10A C10 F11A 104.4(12) . . ?
F11 C10 F10 106.3(11) . . ?
F10A C10 F10 123.2(11) . . ?
F11A C10 F10 83.7(11) . . ?
F11 C10 F12 109.0(12) . . ?
F10A C10 F12 31.1(13) . . ?
F11A C10 F12 129.8(14) . . ?
F10 C10 F12 103.4(11) . . ?
F11 C10 F12A 126.1(10) . . ?
F10A C10 F12A 109.7(11) . . ?
F11A C10 F12A 106.6(11) . . ?
F10 C10 F12A 23.8(13) . . ?
F12 C10 F12A 83.6(11) . . ?
F11 C10 C9 112.1(9) . . ?
F10A C10 C9 113.2(9) . . ?
F11A C10 C9 111.0(10) . . ?
F10 C10 C9 115.5(8) . . ?
F12 C10 C9 110.1(9) . . ?
F12A C10 C9 111.6(8) . . ?
F12A F10 C10 79(2) . . ?
F12A F10 F11A 125(3) . . ?
C10 F10 F11A 48.1(7) . . ?
F11A F11 C10 80(2) . . ?
F11A F11 F10A 126(3) . . ?
C10 F11 F10A 51.0(8) . . ?
F10A F12 C10 74(2) . . ?
F10A F12 F12A 115(3) . . ?
C10 F12 F12A 48.3(7) . . ?
F12 F10A C10 75(2) . . ?
F12 F10A F11 121(3) . . ?
C10 F10A F11 49.2(8) . . ?
F11 F11A C10 73(3) . . ?
F11 F11A F10 114(4) . . ?
C10 F11A F10 48.2(8) . . ?
F10 F12A C10 77(2) . . ?
F10 F12A F12 117(3) . . ?
C10 F12A F12 48.1(8) . . ?
C9 O4 Cu2 124.7(2) . . ?
N1 O01 Cu1 125.41(18) . . ?
O01 N1 C07 124.9(2) . . ?
O01 N1 C01 121.8(2) . . ?
C07 N1 C01 112.2(2) . . ?
N1 C01 C03 110.6(3) . . ?
N1 C01 C02 105.8(3) . . ?
C03 C01 C02 109.8(3) . . ?
N1 C01 C04 100.1(2) . . ?
C03 C01 C04 116.0(3) . . ?
C02 C01 C04 113.6(3) . . ?
N2 C04 C05 108.9(3) . . ?
N2 C04 C06 105.7(3) . . ?
C05 C04 C06 110.7(3) . . ?
N2 C04 C01 100.6(2) . . ?
C05 C04 C01 115.6(3) . . ?
C06 C04 C01 114.3(3) . . ?
O02 N2 C07 125.2(2) . . ?
O02 N2 C04 122.6(2) . . ?
C07 N2 C04 111.6(2) . . ?
N1 C07 N2 108.2(2) . . ?
N1 C07 C08 126.1(3) . . ?
N2 C07 C08 125.7(3) . . ?
C010 C08 C09 103.9(3) . . ?
C010 C08 C07 127.7(3) . . ?
C09 C08 C07 128.4(3) . . ?
N3 C09 C08 111.6(3) . . ?
C09 N3 N4 104.8(2) . . ?
C09 N3 Cu2 122.4(2) . . ?
N4 N3 Cu2 132.70(18) . . ?
C010 N4 N3 111.8(2) . . ?
C010 N4 C041 127.8(3) . . ?
N3 N4 C041 120.4(3) . . ?
C042 C041 N4 115.5(3) . . ?
C041 C042 C043 110.9(5) . . ?
C044 C043 C042 111.1(12) . . ?
N4 C010 C08 107.9(3) . . ?
C4S Cl1S C1S 36.2(12) 2_556 . ?
C4S Cl1S C5S 53.2(11) 2_556 2_556 ?
C1S Cl1S C5S 81.7(14) . 2_556 ?
C4S C1S C3S 83(3) 2_556 2_556 ?
C4S C1S C2S 62(3) 2_556 . ?
C3S C1S C2S 43(3) 2_556 . ?
C4S C1S Cl1S 61(2) 2_556 . ?
C3S C1S Cl1S 141(3) 2_556 . ?
C2S C1S Cl1S 103(2) . . ?
C3S C2S C4S 76(3) 2_556 2_556 ?
C3S C2S C1S 53(2) 2_556 . ?
C4S C2S C1S 41.2(14) 2_556 . ?
C3S C2S C3S 39(3) 2_556 . ?
C4S C2S C3S 107(3) 2_556 . ?
C1S C2S C3S 92(2) . . ?
C3S C2S C5S 128(4) 2_556 2_556 ?
C4S C2S C5S 53(2) 2_556 2_556 ?
C1S C2S C5S 85(3) . 2_556 ?
C3S C2S C5S 148(3) . 2_556 ?
C3S C3S C2S 100(5) 2_556 2_556 ?
C3S C3S C1S 176(6) 2_556 2_556 ?
C2S C3S C1S 84(4) 2_556 2_556 ?
C3S C3S C4S 141(5) 2_556 . ?
C2S C3S C4S 63(4) 2_556 . ?
C1S C3S C4S 42.9(16) 2_556 . ?
C3S C3S C2S 41(4) 2_556 . ?
C2S C3S C2S 141(3) 2_556 . ?
C1S C3S C2S 135(3) 2_556 . ?
C4S C3S C2S 144(4) . . ?
C1S C4S C2S 77(3) 2_556 2_556 ?
C1S C4S C3S 54(2) 2_556 . ?
C2S C4S C3S 42(3) 2_556 . ?
C1S C4S C5S 130(3) 2_556 . ?
C2S C4S C5S 80(3) 2_556 . ?
C3S C4S C5S 122(3) . . ?
C1S C4S Cl1S 83(2) 2_556 2_556 ?
C2S C4S Cl1S 122(2) 2_556 2_556 ?
C3S C4S Cl1S 134.4(19) . 2_556 ?
C5S C4S Cl1S 72(2) . 2_556 ?
C4S C5S Cl1S 54.3(17) . 2_556 ?
C4S C5S C2S 46.8(17) . 2_556 ?
Cl1S C5S C2S 88.2(17) 2_556 2_556 ?
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 1.959(2) . ?
Cu1 O1 1.959(2) 2 ?
Cu1 O2 1.974(2) 2 ?
Cu1 O2 1.974(2) . ?
Cu1 O01 2.320(2) . ?
Cu1 O01 2.320(2) 2 ?
O1 C2 1.241(4) . ?
C1 F1A 1.026(15) . ?
C1 F3 1.262(15) . ?
C1 F2A 1.263(15) . ?
C1 F3A 1.264(13) . ?
C1 F2 1.284(19) . ?
C1 F1 1.460(10) . ?
C1 C2 1.518(5) . ?
F2 F2A 0.61(4) . ?
F2 F3A 1.68(3) . ?
F3 F3A 0.55(4) . ?
F3 F1A 1.67(2) . ?
F1A F2A 1.71(3) . ?
C2 C3 1.373(5) . ?
C3 C4 1.365(4) . ?
C4 O2 1.247(4) . ?
C4 C5 1.518(5) . ?
C5 F4 1.215(12) . ?
C5 F6 1.243(11) . ?
C5 F5A 1.262(10) . ?
C5 F4A 1.296(13) . ?
C5 F5 1.334(11) . ?
C5 F6A 1.350(12) . ?
F4 F4A 0.63(3) . ?
F4 F6A 1.56(2) . ?
F5 F5A 0.925(17) . ?
F5 F4A 1.69(2) . ?
F6 F6A 0.987(19) . ?
F6 F5A 1.311(17) . ?
Cu2 O4 1.931(2) . ?
Cu2 O4 1.931(2) 2_666 ?
Cu2 O3 1.966(2) . ?
Cu2 O3 1.966(2) 2_666 ?
Cu2 N3 2.508(2) 2_666 ?
Cu2 N3 2.508(2) . ?
O3 C7 1.242(4) . ?
C6 F9 1.088(13) . ?
C6 F8 1.211(10) . ?
C6 F8A 1.280(17) . ?
C6 F7 1.325(17) . ?
C6 F7A 1.361(15) . ?
C6 F9A 1.454(10) . ?
C6 C7 1.523(5) . ?
F7 F8A 0.78(2) . ?
F8 F7A 0.67(2) . ?
F8 F8A 1.50(2) . ?
F9 F7A 1.74(2) . ?
C7 C8 1.377(5) . ?
C8 C9 1.365(5) . ?
C9 O4 1.252(4) . ?
C9 C10 1.524(5) . ?
C10 F11 1.247(13) . ?
C10 F10A 1.280(14) . ?
C10 F11A 1.281(16) . ?
C10 F10 1.282(12) . ?
C10 F12 1.290(16) . ?
C10 F12A 1.293(13) . ?
F10 F12A 0.53(3) . ?
F10 F11A 1.71(2) . ?
F11 F11A 0.59(3) . ?
F11 F10A 1.62(3) . ?
F12 F10A 0.69(3) . ?
F12 F12A 1.72(2) . ?
O01 N1 1.294(3) . ?
N1 C07 1.326(4) . ?
N1 C01 1.493(4) . ?
C01 C03 1.516(4) . ?
C01 C02 1.520(5) . ?
C01 C04 1.534(5) . ?
C04 N2 1.494(4) . ?
C04 C05 1.515(5) . ?
C04 C06 1.520(5) . ?
N2 O02 1.267(3) . ?
N2 C07 1.347(4) . ?
C07 C08 1.428(4) . ?
C08 C010 1.379(4) . ?
C08 C09 1.398(4) . ?
C09 N3 1.319(4) . ?
N3 N4 1.359(3) . ?
N4 C010 1.319(4) . ?
N4 C041 1.457(4) . ?
C041 C042 1.403(6) . ?
C042 C043 1.610(8) . ?
C043 C044 1.135(13) . ?
Cl1S C4S 1.52(3) 2_556 ?
Cl1S C1S 1.725(19) . ?
Cl1S C5S 1.79(4) 2_556 ?
C1S C4S 1.03(3) 2_556 ?
C1S C3S 1.22(3) 2_556 ?
C1S C2S 1.52(2) . ?
C2S C3S 1.03(7) 2_556 ?
C2S C4S 1.37(6) 2_556 ?
C2S C3S 1.54(2) . ?
C2S C5S 1.85(6) 2_556 ?
C3S C3S 0.99(5) 2_556 ?
C3S C2S 1.03(7) 2_556 ?
C3S C1S 1.22(3) 2_556 ?
C3S C4S 1.50(2) . ?
C4S C1S 1.03(3) 2_556 ?
C4S C2S 1.37(6) 2_556 ?
C4S C5S 1.50(2) . ?
C4S Cl1S 1.52(3) 2_556 ?
C5S Cl1S 1.79(4) 2_556 ?
C5S C2S 1.85(6) 2_556 ?
