#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306264.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_4306264
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                98.858(8)
_cell_angle_beta                 112.084(8)
_cell_angle_gamma                96.551(8)
_cell_formula_units_Z            2
_cell_length_a                   10.783(5)
_cell_length_b                   13.337(6)
_cell_length_c                   13.633(7)
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.36
_cell_volume                     1763.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       12
_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            13523
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.764
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0021(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          6.966
_refine_ls_shift/su_mean         0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1101P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                4017
_reflns_number_total             5099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_64.cif
_cod_data_source_block           C5Cl240
_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        1763.2(15)
_cod_original_formula_sum        'C26.50 H30.50 Cl0.50 Cu F12 N4 O6'
_cod_database_code               4306264
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 0.04136(18) Uani 1 2 d S . .
O1 O 0.1296(2) 0.12721(19) 0.02720(19) 0.0490(7) Uani 1 1 d . . .
C1 C 0.3025(5) 0.2467(4) 0.0209(4) 0.0712(13) Uani 1 1 d . . .
F1 F 0.3424(7) 0.2877(5) 0.1195(5) 0.092(2) Uani 0.50 1 d P . .
F2 F 0.2209(7) 0.3054(5) -0.0336(6) 0.104(3) Uani 0.50 1 d P . .
F3 F 0.4054(5) 0.2549(5) -0.0210(5) 0.0761(18) Uani 0.50 1 d P . .
F1A F 0.3848(11) 0.2795(9) 0.1256(10) 0.176(5) Uani 0.50 1 d P . .
F2A F 0.2191(12) 0.3084(7) 0.0056(13) 0.221(5) Uani 0.50 1 d P . .
F3A F 0.3746(11) 0.2605(7) -0.0170(11) 0.214(4) Uani 0.50 1 d P . .
C2 C 0.2250(4) 0.1357(3) -0.0041(3) 0.0494(11) Uani 1 1 d . . .
C3 C 0.2674(4) 0.0581(3) -0.0569(3) 0.0602(12) Uani 1 1 d . . .
H3A H 0.334(4) 0.074(3) -0.077(3) 0.088(16) Uiso 1 1 d . . .
C4 C 0.2066(4) -0.0442(3) -0.0787(3) 0.0475(10) Uani 1 1 d . . .
C5 C 0.2596(5) -0.1247(4) -0.1378(4) 0.0708(14) Uani 1 1 d . . .
F4 F 0.2417(8) -0.2089(6) -0.1223(8) 0.162(3) Uani 0.50 1 d P . .
F5 F 0.3908(6) -0.0968(5) -0.1133(7) 0.114(3) Uani 0.50 1 d P . .
F6 F 0.2107(8) -0.1329(8) -0.2357(6) 0.153(4) Uani 0.50 1 d P . .
F4A F 0.2958(9) -0.1984(6) -0.0840(6) 0.126(3) Uani 0.50 1 d P . .
F5A F 0.3420(9) -0.0929(6) -0.1776(8) 0.159(3) Uani 0.50 1 d P . .
F6A F 0.1495(7) -0.1767(7) -0.2308(6) 0.116(3) Uani 0.50 1 d P . .
O2 O 0.1114(2) -0.08217(19) -0.0564(2) 0.0488(7) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.04802(18) Uani 1 2 d S . .
O3 O 0.4845(2) 0.54812(19) 0.3670(2) 0.0522(7) Uani 1 1 d . . .
C6 C 0.5060(5) 0.5587(4) 0.2035(4) 0.0753(14) Uani 1 1 d . . .
F7 F 0.3733(8) 0.5432(8) 0.1543(6) 0.140(4) Uani 0.50 1 d P . .
F8 F 0.5467(9) 0.6495(5) 0.2112(5) 0.106(3) Uani 0.50 1 d P . .
F9 F 0.5432(8) 0.5053(7) 0.1310(6) 0.132(3) Uani 0.50 1 d P . .
F7A F 0.6043(10) 0.6497(8) 0.2274(8) 0.146(4) Uani 0.50 1 d P . .
F8A F 0.3913(11) 0.5889(9) 0.1751(7) 0.146(3) Uani 0.50 1 d P . .
F9A F 0.5061(10) 0.4963(6) 0.1254(6) 0.110(4) Uani 0.50 1 d P . .
C7 C 0.5487(4) 0.5212(3) 0.3098(3) 0.0544(11) Uani 1 1 d . . .
C8 C 0.6515(4) 0.4634(3) 0.3347(3) 0.0609(12) Uani 1 1 d . . .
H8A H 0.693(4) 0.455(3) 0.295(3) 0.056(12) Uiso 1 1 d . . .
C9 C 0.6966(4) 0.4268(3) 0.4277(3) 0.0472(10) Uani 1 1 d . . .
C10 C 0.8134(4) 0.3667(3) 0.4498(4) 0.0624(13) Uani 1 1 d . . .
F10 F 0.8582(7) 0.3515(6) 0.3743(6) 0.115(3) Uani 0.50 1 d P . .
F11 F 0.7790(7) 0.2768(5) 0.4660(7) 0.113(2) Uani 0.50 1 d P . .
F12 F 0.9225(9) 0.4166(8) 0.5336(10) 0.181(6) Uani 0.50 1 d P . .
F10A F 0.9035(7) 0.3943(7) 0.5487(6) 0.104(3) Uani 0.50 1 d P . .
F11A F 0.7670(8) 0.2690(6) 0.4320(8) 0.112(4) Uani 0.50 1 d P . .
F12A F 0.8802(7) 0.3771(7) 0.3861(8) 0.103(3) Uani 0.50 1 d P . .
O4 O 0.6545(2) 0.43716(18) 0.5027(2) 0.0476(7) Uani 1 1 d . . .
O01 O 0.0913(2) -0.01786(19) 0.1779(2) 0.0547(8) Uani 1 1 d . . .
N1 N 0.2181(3) -0.0267(2) 0.2311(2) 0.0477(8) Uani 1 1 d . . .
C01 C 0.2571(4) -0.1285(3) 0.2476(3) 0.0513(11) Uani 1 1 d . . .
C02 C 0.2112(5) -0.1556(4) 0.3355(4) 0.0728(15) Uani 1 1 d . . .
H02A H 0.118(4) -0.159(3) 0.318(3) 0.061(12) Uiso 1 1 d . . .
H02B H 0.253(3) -0.103(3) 0.399(3) 0.049(10) Uiso 1 1 d . . .
H02C H 0.207(4) -0.208(3) 0.342(3) 0.065(14) Uiso 1 1 d . . .
C03 C 0.1832(5) -0.2103(3) 0.1446(4) 0.0682(15) Uani 1 1 d . . .
H03A H 0.189(3) -0.199(3) 0.097(3) 0.034(11) Uiso 1 1 d . . .
H03B H 0.062(4) -0.217(3) 0.117(3) 0.083(14) Uiso 1 1 d . . .
H03C H 0.220(4) -0.264(3) 0.155(3) 0.065(13) Uiso 1 1 d . . .
C04 C 0.4133(4) -0.0988(3) 0.2883(3) 0.0520(11) Uani 1 1 d . . .
C05 C 0.4939(5) -0.1509(4) 0.3774(4) 0.0691(14) Uani 1 1 d . . .
H05A H 0.579(4) -0.129(3) 0.398(3) 0.076(15) Uiso 1 1 d . . .
H05B H 0.479(4) -0.223(4) 0.371(3) 0.079(14) Uiso 1 1 d . . .
H05C H 0.464(4) -0.134(3) 0.449(3) 0.070(12) Uiso 1 1 d . . .
C06 C 0.4696(5) -0.1032(4) 0.2008(4) 0.0728(15) Uani 1 1 d . . .
H06A H 0.409(4) -0.086(3) 0.133(3) 0.065(12) Uiso 1 1 d . . .
H06B H 0.458(2) -0.145(2) 0.176(2) 0.000(7) Uiso 1 1 d . . .
H06C H 0.506(10) 0.063(7) 0.053(8) 0.28(5) Uiso 1 1 d . . .
N2 N 0.4363(3) 0.0145(2) 0.3343(2) 0.0485(9) Uani 1 1 d . . .
O02 O 0.5525(3) 0.0681(2) 0.3935(2) 0.0617(8) Uani 1 1 d . . .
C07 C 0.3195(3) 0.0537(3) 0.2912(3) 0.0428(9) Uani 1 1 d . . .
C08 C 0.3084(3) 0.1592(3) 0.3124(3) 0.0425(10) Uani 1 1 d . . .
C09 C 0.4107(4) 0.2445(3) 0.3794(3) 0.0447(10) Uani 1 1 d . . .
H09A H 0.510(3) 0.247(3) 0.436(3) 0.053(10) Uiso 1 1 d . . .
N3 N 0.3600(3) 0.3317(2) 0.3801(2) 0.0487(9) Uani 1 1 d . . .
N4 N 0.2263(3) 0.3025(2) 0.3123(2) 0.0512(9) Uani 1 1 d . . .
C041 C 0.1363(4) 0.3792(3) 0.2922(4) 0.0707(14) Uani 1 1 d . . .
H04A H 0.0611 0.3592 0.3133 0.13(2) Uiso 1 1 calc R . .
H04B H 0.1879 0.4465 0.3385 0.14(2) Uiso 1 1 calc R . .
C042 C 0.0814(7) 0.3897(5) 0.1829(6) 0.143(3) Uani 1 1 d . . .
H04C H 0.0179 0.3263 0.1368 0.26(5) Uiso 1 1 calc R . .
H04D H 0.1548 0.4014 0.1578 0.21(4) Uiso 1 1 calc R . .
C043 C 0.0022(10) 0.4869(8) 0.1746(8) 0.232(5) Uani 1 1 d . . .
H04E H 0.0345 0.5293 0.2479 2.0(10) Uiso 1 1 calc R . .
H04R H 0.0324 0.5288 0.1318 0.17(3) Uiso 1 1 calc R . .
C044 C -0.1098(11) 0.4736(10) 0.1403(11) 0.251(6) Uiso 1 1 d . . .
H04F H -0.1399 0.5391 0.1341 2.0(9) Uiso 1 1 calc R . .
H04G H -0.1429 0.4419 0.1874 2.0(10) Uiso 1 1 calc R . .
H04H H -0.1455 0.4283 0.0691 0.033(9) Uiso 1 1 calc R . .
C010 C 0.1927(4) 0.2024(3) 0.2714(3) 0.0507(11) Uani 1 1 d . . .
H01A H 0.111(3) 0.174(2) 0.239(2) 0.032(9) Uiso 1 1 d . . .
Cl Cl -0.1500(5) -0.2368(4) 0.4678(5) 0.237(3) Uani 0.50 1 d P . .
C1S C -0.1500(5) -0.2368(4) 0.4678(5) 0.237(3) Uani 0.50 1 d P . .
C2S C -0.0588(17) -0.1263(11) 0.5220(18) 0.344(11) Uani 1 1 d . . .
C3S C -0.0503(12) -0.0436(13) 0.4769(15) 0.282(7) Uani 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'
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 89.66(11) 2 . ?
O1 Cu1 O2 90.34(11) . . ?
O1 Cu1 O2 90.34(11) 2 2 ?
O1 Cu1 O2 89.66(11) . 2 ?
O2 Cu1 O2 180.0 . 2 ?
O1 Cu1 O01 86.05(9) 2 . ?
O1 Cu1 O01 93.95(9) . . ?
O2 Cu1 O01 98.68(10) . . ?
O2 Cu1 O01 81.32(10) 2 . ?
O1 Cu1 O01 93.96(9) 2 2 ?
O1 Cu1 O01 86.04(9) . 2 ?
O2 Cu1 O01 81.32(10) . 2 ?
O2 Cu1 O01 98.68(10) 2 2 ?
O01 Cu1 O01 180.0 . 2 ?
C2 O1 Cu1 125.9(2) . . ?
F3A C1 F1 116.8(8) . . ?
F3A C1 F2A 112.6(10) . . ?
F1 C1 F2A 85.2(8) . . ?
F3A C1 F1A 100.8(9) . . ?
F1 C1 F1A 20.3(8) . . ?
F2A C1 F1A 103.3(9) . . ?
F3A C1 F2 93.0(9) . . ?
F1 C1 F2 106.2(6) . . ?
F2A C1 F2 23.6(9) . . ?
F1A C1 F2 121.7(8) . . ?
F3A C1 F3 7.7(8) . . ?
F1 C1 F3 114.6(5) . . ?
F2A C1 F3 120.2(8) . . ?
F1A C1 F3 97.2(7) . . ?
F2 C1 F3 100.6(6) . . ?
F3A C1 C2 117.1(6) . . ?
F1 C1 C2 111.0(5) . . ?
F2A C1 C2 109.7(6) . . ?
F1A C1 C2 112.2(6) . . ?
F2 C1 C2 110.5(4) . . ?
F3 C1 C2 113.0(4) . . ?
C1 F1 F2A 47.8(5) . . ?
F2A F2 C1 71.2(15) . . ?
F2A F2 F3A 103.8(17) . . ?
C1 F2 F3A 38.2(5) . . ?
F2 F2A C1 85.2(16) . . ?
F2 F2A F1 126.3(19) . . ?
C1 F2A F1 47.0(6) . . ?
C1 F3A F2 48.8(6) . . ?
O1 C2 C3 128.1(4) . . ?
O1 C2 C1 114.2(4) . . ?
C3 C2 C1 117.7(4) . . ?
O1 C2 Cu1 33.48(16) . . ?
C3 C2 Cu1 94.7(3) . . ?
C1 C2 Cu1 147.5(3) . . ?
C4 C3 C2 121.3(4) . . ?
O2 C4 C3 128.6(4) . . ?
O2 C4 C5 113.7(3) . . ?
C3 C4 C5 117.7(4) . . ?
O2 C4 Cu1 34.58(17) . . ?
C3 C4 Cu1 94.3(3) . . ?
C5 C4 Cu1 147.5(3) . . ?
F4 C5 F6 106.5(8) . . ?
F4 C5 F5A 124.8(7) . . ?
F6 C5 F5A 64.7(6) . . ?
F4 C5 F5 107.6(7) . . ?
F6 C5 F5 102.1(7) . . ?
F5A C5 F5 38.3(6) . . ?
F4 C5 F4A 27.1(6) . . ?
F6 C5 F4A 127.5(7) . . ?
F5A C5 F4A 114.0(7) . . ?
F5 C5 F4A 85.3(6) . . ?
F4 C5 F6A 76.6(6) . . ?
F6 C5 F6A 38.0(6) . . ?
F5A C5 F6A 100.8(7) . . ?
F5 C5 F6A 134.2(6) . . ?
F4A C5 F6A 103.1(6) . . ?
F4 C5 C4 115.0(6) . . ?
F6 C5 C4 112.9(6) . . ?
F5A C5 C4 118.2(6) . . ?
F5 C5 C4 111.7(4) . . ?
F4A C5 C4 111.9(5) . . ?
F6A C5 C4 106.6(5) . . ?
F4A F4 C5 89.7(13) . . ?
F4A F4 F6A 145.2(17) . . ?
C5 F4 F6A 57.3(5) . . ?
F5A F5 C5 67.7(7) . . ?
F6A F6 C5 81.3(10) . . ?
F6A F6 F5A 136.6(13) . . ?
C5 F6 F5A 59.5(6) . . ?
F4 F4A C5 63.3(12) . . ?
F5 F5A C5 74.0(9) . . ?
F5 F5A F6 128.2(12) . . ?
C5 F5A F6 55.8(5) . . ?
F6 F6A C5 60.7(7) . . ?
F6 F6A F4 98.7(9) . . ?
C5 F6A F4 46.1(4) . . ?
C4 O2 Cu1 124.6(2) . . ?
O4 Cu2 O4 179.997(2) . 2_666 ?
O4 Cu2 O3 88.20(11) . 2_666 ?
O4 Cu2 O3 91.80(11) 2_666 2_666 ?
O4 Cu2 O3 91.80(11) . . ?
O4 Cu2 O3 88.20(11) 2_666 . ?
O3 Cu2 O3 180.0 2_666 . ?
O4 Cu2 N3 84.85(10) . . ?
O4 Cu2 N3 95.15(10) 2_666 . ?
O3 Cu2 N3 92.87(11) 2_666 . ?
O3 Cu2 N3 87.13(11) . . ?
O4 Cu2 N3 95.15(10) . 2_666 ?
O4 Cu2 N3 84.85(10) 2_666 2_666 ?
O3 Cu2 N3 87.13(11) 2_666 2_666 ?
O3 Cu2 N3 92.87(11) . 2_666 ?
N3 Cu2 N3 180.0 . 2_666 ?
C7 O3 Cu2 124.6(3) . . ?
F8 C6 F9A 117.1(7) . . ?
F8 C6 F8A 81.3(7) . . ?
F9A C6 F8A 109.0(7) . . ?
F8 C6 F7 106.2(7) . . ?
F9A C6 F7 88.0(7) . . ?
F8A C6 F7 27.0(7) . . ?
F8 C6 F9 106.6(7) . . ?
F9A C6 F9 16.4(6) . . ?
F8A C6 F9 121.7(6) . . ?
F7 C6 F9 103.4(6) . . ?
F8 C6 F7A 23.5(7) . . ?
F9A C6 F7A 109.4(8) . . ?
F8A C6 F7A 104.8(8) . . ?
F7 C6 F7A 129.5(8) . . ?
F9 C6 F7A 95.0(7) . . ?
F8 C6 C7 115.9(5) . . ?
F9A C6 C7 114.7(6) . . ?
F8A C6 C7 114.2(6) . . ?
F7 C6 C7 110.8(6) . . ?
F9 C6 C7 112.9(5) . . ?
F7A C6 C7 104.1(5) . . ?
F8A F7 C6 74.1(14) . . ?
F8A F7 F9A 109.5(18) . . ?
C6 F7 F9A 44.6(4) . . ?
F7A F8 C6 99.0(15) . . ?
F7A F8 F8A 150.0(17) . . ?
C6 F8 F8A 51.1(5) . . ?
F8 F7A C6 57.5(13) . . ?
F7 F8A C6 78.8(15) . . ?
F7 F8A F8 122.3(19) . . ?
C6 F8A F8 47.6(5) . . ?
C6 F9A F7 47.4(5) . . ?
O3 C7 C8 126.7(4) . . ?
O3 C7 C6 114.4(4) . . ?
C8 C7 C6 118.9(4) . . ?
O3 C7 Cu2 34.29(17) . . ?
C8 C7 Cu2 92.6(3) . . ?
C6 C7 Cu2 148.2(3) . . ?
C9 C8 C7 123.1(4) . . ?
C9 C8 Cu2 61.1(2) . . ?
C7 C8 Cu2 62.1(2) . . ?
O4 C9 C8 127.7(4) . . ?
O4 C9 C10 112.8(4) . . ?
C8 C9 C10 119.4(4) . . ?
O4 C9 Cu2 33.72(16) . . ?
C8 C9 Cu2 94.1(3) . . ?
C10 C9 Cu2 146.4(3) . . ?
F11 C10 F10A 90.4(6) . . ?
F11 C10 F10 106.5(6) . . ?
F10A C10 F10 117.0(6) . . ?
F11 C10 F11A 18.9(7) . . ?
F10A C10 F11A 107.4(7) . . ?
F10 C10 F11A 91.1(7) . . ?
F11 C10 F12 108.8(7) . . ?
F10A C10 F12 20.3(9) . . ?
F10 C10 F12 102.4(8) . . ?
F11A C10 F12 124.0(8) . . ?
F11 C10 F12A 120.3(7) . . ?
F10A C10 F12A 106.6(6) . . ?
F10 C10 F12A 16.0(6) . . ?
F11A C10 F12A 106.3(7) . . ?
F12 C10 F12A 89.6(8) . . ?
F11 C10 C9 111.3(5) . . ?
F10A C10 C9 112.9(5) . . ?
F10 C10 C9 115.5(5) . . ?
F11A C10 C9 110.2(5) . . ?
F12 C10 C9 111.7(6) . . ?
F12A C10 C9 113.0(5) . . ?
C9 O4 Cu2 125.1(2) . . ?
N1 O01 Cu1 125.0(2) . . ?
O01 N1 C07 124.0(3) . . ?
O01 N1 C01 122.1(3) . . ?
C07 N1 C01 113.0(3) . . ?
N1 C01 C03 110.6(3) . . ?
N1 C01 C02 105.4(3) . . ?
C03 C01 C02 109.3(4) . . ?
N1 C01 C04 100.3(3) . . ?
C03 C01 C04 117.5(4) . . ?
C02 C01 C04 112.8(3) . . ?
N2 C04 C06 103.6(3) . . ?
N2 C04 C05 108.9(3) . . ?
C06 C04 C05 111.0(4) . . ?
N2 C04 C01 101.2(3) . . ?
C06 C04 C01 115.9(3) . . ?
C05 C04 C01 115.0(4) . . ?
O02 N2 C07 124.8(3) . . ?
O02 N2 C04 123.2(3) . . ?
C07 N2 C04 111.3(3) . . ?
N1 C07 N2 107.2(3) . . ?
N1 C07 C08 127.0(3) . . ?
N2 C07 C08 125.7(3) . . ?
C010 C08 C09 103.7(3) . . ?
C010 C08 C07 127.8(3) . . ?
C09 C08 C07 128.5(3) . . ?
N3 C09 C08 110.8(3) . . ?
C09 N3 N4 105.1(3) . . ?
C09 N3 Cu2 122.0(2) . . ?
N4 N3 Cu2 132.7(2) . . ?
C010 N4 N3 112.0(3) . . ?
C010 N4 C041 127.3(3) . . ?
N3 N4 C041 120.7(3) . . ?
C042 C041 N4 113.8(4) . . ?
C041 C042 C043 109.0(6) . . ?
C044 C043 C042 120.4(12) . . ?
N4 C010 C08 108.3(3) . . ?
C3S C2S Cl 128.9(17) . . ?
C2S C3S C3S 125(2) . 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 1.961(3) 2 ?
Cu1 O1 1.961(3) . ?
Cu1 O2 1.993(3) . ?
Cu1 O2 1.993(3) 2 ?
Cu1 O01 2.312(3) . ?
Cu1 O01 2.312(3) 2 ?
O1 C2 1.254(5) . ?
C1 F3A 1.098(12) . ?
C1 F1 1.255(8) . ?
C1 F2A 1.269(11) . ?
C1 F1A 1.335(11) . ?
C1 F2 1.336(8) . ?
C1 F3 1.427(8) . ?
C1 C2 1.534(6) . ?
F1 F2A 1.708(16) . ?
F2 F2A 0.54(2) . ?
F2 F3A 1.773(13) . ?
C2 C3 1.387(6) . ?
C3 C4 1.380(5) . ?
C4 O2 1.251(5) . ?
C4 C5 1.533(6) . ?
C5 F4 1.182(9) . ?
C5 F6 1.218(9) . ?
C5 F5A 1.268(9) . ?
C5 F5 1.317(7) . ?
C5 F4A 1.323(9) . ?
C5 F6A 1.381(8) . ?
F4 F4A 0.602(12) . ?
F4 F6A 1.596(12) . ?
F5 F5A 0.849(13) . ?
F6 F6A 0.860(13) . ?
F6 F5A 1.331(11) . ?
Cu2 O4 1.940(3) . ?
Cu2 O4 1.940(3) 2_666 ?
Cu2 O3 1.971(3) 2_666 ?
Cu2 O3 1.971(3) . ?
Cu2 N3 2.496(3) . ?
Cu2 N3 2.496(3) 2_666 ?
O3 C7 1.261(5) . ?
C6 F8 1.215(8) . ?
C6 F9A 1.247(9) . ?
C6 F8A 1.282(11) . ?
C6 F7 1.307(9) . ?
C6 F9 1.339(9) . ?
C6 F7A 1.424(10) . ?
C6 C7 1.528(6) . ?
F7 F8A 0.606(16) . ?
F7 F9A 1.775(14) . ?
F8 F7A 0.575(15) . ?
F8 F8A 1.628(13) . ?
C7 C8 1.390(6) . ?
C8 C9 1.364(6) . ?
C9 O4 1.261(5) . ?
C9 C10 1.529(6) . ?
C10 F11 1.290(8) . ?
C10 F10A 1.295(8) . ?
C10 F10 1.290(9) . ?
C10 F11A 1.292(9) . ?
C10 F12 1.307(9) . ?
C10 F12A 1.332(10) . ?
O01 N1 1.314(4) . ?
N1 C07 1.343(4) . ?
N1 C01 1.492(5) . ?
C01 C03 1.511(6) . ?
C01 C02 1.534(7) . ?
C01 C04 1.542(5) . ?
C04 N2 1.498(5) . ?
C04 C06 1.525(7) . ?
C04 C05 1.523(6) . ?
N2 O02 1.261(4) . ?
N2 C07 1.377(5) . ?
C07 C08 1.420(5) . ?
C08 C010 1.393(5) . ?
C08 C09 1.408(5) . ?
C09 N3 1.341(5) . ?
N3 N4 1.358(4) . ?
N4 C010 1.317(5) . ?
N4 C041 1.475(5) . ?
C041 C042 1.419(8) . ?
C042 C043 1.627(10) . ?
C043 C044 1.100(13) . ?
Cl C2S 1.572(14) . ?
C2S C3S 1.35(2) . ?
C3S C3S 1.38(3) 2_556 ?
