#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306270.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_4306270
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 Cu F12 I0.5 N4 O6'
_chemical_formula_weight         856.04
_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)) iodopentane 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                98.304(2)
_cell_angle_beta                 111.825(2)
_cell_angle_gamma                96.834(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0316(15)
_cell_length_b                   13.4209(18)
_cell_length_c                   13.5146(18)
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.31
_cell_volume                     1805.2(4)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13981
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             858
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0892P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                3776
_reflns_number_total             5175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_70.cif
_cod_data_source_block           C5I-295
_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 H30.50 Cu F12 I0.50 N4 O6'
_cod_database_code               4306270
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 1.0000 1.0000 0.0507(2) Uani 1 2 d S . .
O1 O 0.1052(3) 0.91908(19) 0.9410(2) 0.0576(7) Uani 1 1 d . . .
C1 C 0.2500(7) 0.8790(5) 0.8573(6) 0.0883(17) Uani 1 1 d . . .
F1 F 0.1418(12) 0.8218(10) 0.7689(13) 0.132(6) Uani 0.50 1 d P . .
F2 F 0.333(2) 0.9111(9) 0.8214(19) 0.158(8) Uani 0.50 1 d P . .
F3 F 0.2609(12) 0.7873(9) 0.9075(11) 0.105(3) Uani 0.50 1 d P . .
F1A F 0.262(3) 0.8129(15) 0.884(2) 0.220(12) Uani 0.50 1 d P . .
F2A F 0.207(2) 0.8784(17) 0.7589(9) 0.166(7) Uani 0.50 1 d P . .
F3A F 0.3836(12) 0.9017(11) 0.8984(12) 0.125(4) Uani 0.50 1 d P . .
C2 C 0.1984(4) 0.9576(3) 0.9188(3) 0.0590(11) Uani 1 1 d . . .
C3 C 0.2581(5) 1.0586(3) 0.9412(4) 0.0745(13) Uani 1 1 d . . .
H3A H 0.3285 1.0756 0.9209 0.089 Uiso 1 1 calc R . .
C4 C 0.2173(4) 1.1357(3) 0.9927(4) 0.0609(11) Uani 1 1 d . . .
C5 C 0.2931(8) 1.2457(4) 1.0183(7) 0.0927(18) Uani 1 1 d . . .
F4 F 0.2092(12) 1.3091(10) 0.9876(19) 0.119(5) Uani 0.50 1 d P . .
F5 F 0.368(2) 1.2749(15) 1.1198(11) 0.165(10) Uani 0.50 1 d P . .
F6 F 0.371(3) 1.2500(18) 0.993(3) 0.230(15) Uani 0.50 1 d P . .
F4A F 0.219(3) 1.2912(17) 0.943(2) 0.28(2) Uani 0.50 1 d P . .
F5A F 0.308(2) 1.2973(13) 1.1046(17) 0.173(13) Uani 0.50 1 d P . .
F6A F 0.3924(17) 1.2608(14) 0.9743(14) 0.118(4) Uani 0.50 1 d P . .
O2 O 0.1246(3) 1.12703(19) 1.0251(2) 0.0604(7) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.5000 1.5000 0.0595(3) Uani 1 2 d S . .
O3 O 0.6478(3) 1.43698(19) 1.4967(2) 0.0580(7) Uani 1 1 d . . .
C6 C 0.7985(6) 1.3682(4) 1.4379(5) 0.0811(15) Uani 1 1 d . . .
F7 F 0.8440(5) 1.3623(4) 1.3641(4) 0.173(2) Uani 1 1 d . . .
F8 F 0.8792(15) 1.3828(12) 1.5392(10) 0.140(6) Uani 0.50 1 d P . .
F9 F 0.7631(4) 1.2761(3) 1.4428(5) 0.170(2) Uani 1 1 d . . .
F7A F 0.9054(12) 1.4252(10) 1.5013(15) 0.159(7) Uani 0.50 1 d P . .
C7 C 0.6832(4) 1.4269(3) 1.4184(4) 0.0591(11) Uani 1 1 d . . .
C8 C 0.6328(5) 1.4619(3) 1.3230(4) 0.0722(13) Uani 1 1 d . . .
H8A H 0.6669 1.4465 1.2704 0.087 Uiso 1 1 calc R . .
C9 C 0.5328(5) 1.5194(3) 1.3027(4) 0.0638(11) Uani 1 1 d . . .
C10 C 0.4850(8) 1.5553(5) 1.1943(5) 0.0877(16) Uani 1 1 d . . .
F10 F 0.4815(19) 1.4931(12) 1.1140(14) 0.113(8) Uani 0.50 1 d P . .
F11 F 0.556(3) 1.6371(14) 1.202(2) 0.167(11) Uani 0.50 1 d P . .
F12 F 0.371(3) 1.583(2) 1.1644(17) 0.178(11) Uani 0.50 1 d P . .
F10A F 0.545(3) 1.5202(16) 1.1322(16) 0.176(10) Uani 0.50 1 d P . .
F11A F 0.524(4) 1.6556(15) 1.210(3) 0.167(10) Uani 0.50 1 d P . .
F12A F 0.3546(18) 1.5288(15) 1.1486(14) 0.155(8) Uani 0.50 1 d P . .
O4 O 0.4761(3) 1.5469(2) 1.3635(2) 0.0646(8) Uani 1 1 d . . .
O01 O 0.0959(3) 0.9835(2) 1.1820(2) 0.0652(8) Uani 1 1 d . . .
N1 N 0.2194(3) 0.9755(2) 1.2330(3) 0.0555(8) Uani 1 1 d . . .
C01 C 0.2602(4) 0.8746(3) 1.2493(3) 0.0624(11) Uani 1 1 d . . .
C02 C 0.2175(5) 0.8451(4) 1.3383(4) 0.0900(15) Uani 1 1 d . . .
H02A H 0.1222 0.8305 1.3111 0.135 Uiso 1 1 calc R . .
H02B H 0.2518 0.9009 1.4003 0.135 Uiso 1 1 calc R . .
H02C H 0.2518 0.7855 1.3593 0.135 Uiso 1 1 calc R . .
C03 C 0.1881(5) 0.7939(3) 1.1445(4) 0.0809(14) Uani 1 1 d . . .
H03A H 0.0945 0.7814 1.1282 0.121 Uiso 1 1 calc R . .
H03B H 0.2213 0.7314 1.1535 0.121 Uiso 1 1 calc R . .
H03C H 0.2030 0.8180 1.0857 0.121 Uiso 1 1 calc R . .
C04 C 0.4114(4) 0.9050(3) 1.2865(3) 0.0622(11) Uani 1 1 d . . .
C05 C 0.4600(5) 0.8988(4) 1.1938(4) 0.0819(14) Uani 1 1 d . . .
H05A H 0.5553 0.9162 1.2237 0.123 Uiso 1 1 calc R . .
H05B H 0.4235 0.9458 1.1487 0.123 Uiso 1 1 calc R . .
H05C H 0.4316 0.8303 1.1508 0.123 Uiso 1 1 calc R . .
C06 C 0.4952(5) 0.8548(4) 1.3751(4) 0.0848(15) Uani 1 1 d . . .
H06A H 0.5874 0.8754 1.3892 0.127 Uiso 1 1 calc R . .
H06B H 0.4701 0.7816 1.3518 0.127 Uiso 1 1 calc R . .
H06C H 0.4811 0.8756 1.4404 0.127 Uiso 1 1 calc R . .
N2 N 0.4324(3) 1.0177(2) 1.3321(3) 0.0579(9) Uani 1 1 d . . .
O02 O 0.5466(3) 1.0721(2) 1.3894(3) 0.0764(9) Uani 1 1 d . . .
C07 C 0.3186(4) 1.0550(3) 1.2931(3) 0.0513(9) Uani 1 1 d . . .
C08 C 0.3064(4) 1.1604(3) 1.3133(3) 0.0498(9) Uani 1 1 d . . .
C09 C 0.4060(4) 1.2450(3) 1.3802(3) 0.0562(10) Uani 1 1 d . . .
H09A H 0.4947 1.2413 1.4173 0.067 Uiso 1 1 calc R . .
N3 N 0.3580(3) 1.3303(2) 1.3838(3) 0.0614(9) Uani 1 1 d . . .
N4 N 0.2261(3) 1.3011(3) 1.3176(3) 0.0665(10) Uani 1 1 d . . .
C041 C 0.1390(5) 1.3774(4) 1.3004(4) 0.0936(17) Uani 1 1 d . . .
H04A H 0.0685 1.3576 1.3242 0.112 Uiso 1 1 calc R . .
H04B H 0.1903 1.4431 1.3460 0.112 Uiso 1 1 calc R . .
C042 C 0.0809(8) 1.3898(6) 1.1915(7) 0.155(3) Uani 1 1 d . . .
H04C H 0.0159 1.3289 1.1474 0.187 Uiso 1 1 calc R . .
H04D H 0.1490 1.3987 1.1626 0.187 Uiso 1 1 calc R . .
C043 C 0.0067(13) 1.4924(15) 1.1852(13) 0.250(10) Uani 1 1 d . . .
H04E H 0.0108 1.5238 1.2560 0.300 Uiso 1 1 calc R . .
H04F H 0.0451 1.5432 1.1557 0.300 Uiso 1 1 calc R . .
C044 C -0.089(2) 1.4584(12) 1.1329(19) 0.330(12) Uani 1 1 d . . .
H04G H -0.1429 1.5098 1.1189 0.494 Uiso 1 1 calc R . .
H04H H -0.1242 1.4096 1.1652 0.494 Uiso 1 1 calc R . .
H04I H -0.0883 1.4239 1.0657 0.494 Uiso 1 1 calc R . .
C010 C 0.1935(4) 1.2016(3) 1.2760(3) 0.0649(12) Uani 1 1 d . . .
H01A H 0.1090 1.1657 1.2296 0.078 Uiso 1 1 calc R . .
I1S I 0.14552(17) 0.23583(18) 0.5722(3) 0.2425(10) Uani 0.50 1 d PD . 1
C2S C 0.084(3) 0.113(3) 0.477(2) 0.237(15) Uani 0.50 1 d PD . 1
H2SA H 0.1586 0.0877 0.4695 0.285 Uiso 0.50 1 d PR . 1
H2SB H 0.0224 0.1172 0.4057 0.285 Uiso 0.50 1 d PR . 1
C3S C 0.025(3) 0.0357(12) 0.5276(18) 0.25(2) Uani 0.50 1 d PD . 1
H3SA H -0.0098 0.0739 0.5731 0.301 Uiso 0.50 1 d PR . 1
H3SB H 0.0855 -0.0030 0.5697 0.301 Uiso 0.50 1 d PR . 1
C4S C -0.088(3) -0.0335(14) 0.428(3) 0.67(10) Uani 0.50 1 d PD . 1
H4SA H -0.0743 -0.0271 0.3624 0.806 Uiso 0.50 1 d PR . 1
H4SB H -0.1731 -0.0180 0.4201 0.806 Uiso 0.50 1 d PR . 1
C5S C -0.072(2) -0.1407(13) 0.4520(15) 0.28(3) Uani 0.50 1 d PD . 1
H5SA H -0.1126 -0.1551 0.5015 0.335 Uiso 0.50 1 d PR . 1
H5SB H 0.0189 -0.1486 0.4816 0.335 Uiso 0.50 1 d PR . 1
C6S C -0.1551(9) -0.2108(13) 0.3394(9) 0.105(5) Uani 0.50 1 d PD . 1
H6SA H -0.1544 -0.2814 0.3445 0.157 Uiso 0.50 1 d PR . 1
H6SB H -0.2453 -0.2003 0.3113 0.157 Uiso 0.50 1 d PR . 1
H6SC H -0.1136 -0.1938 0.2914 0.157 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'
I I -0.4742 1.8119 '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
O2 Cu1 O2 180.0 . 2_577 ?
O2 Cu1 O1 91.09(11) . . ?
O2 Cu1 O1 88.91(11) 2_577 . ?
O2 Cu1 O1 88.91(11) . 2_577 ?
O2 Cu1 O1 91.09(11) 2_577 2_577 ?
O1 Cu1 O1 179.999(3) . 2_577 ?
O2 Cu1 O01 93.14(10) . . ?
O2 Cu1 O01 86.85(10) 2_577 . ?
O1 Cu1 O01 98.87(10) . . ?
O1 Cu1 O01 81.12(10) 2_577 . ?
O2 Cu1 O01 86.86(10) . 2_577 ?
O2 Cu1 O01 93.14(10) 2_577 2_577 ?
O1 Cu1 O01 81.13(10) . 2_577 ?
O1 Cu1 O01 98.87(10) 2_577 2_577 ?
O01 Cu1 O01 179.998(1) . 2_577 ?
C2 O1 Cu1 124.0(3) . . ?
F1A C1 F2A 120.0(16) . . ?
F1A C1 F2 114.8(15) . . ?
F2A C1 F2 64.0(11) . . ?
F1A C1 F3A 86(2) . . ?
F2A C1 F3A 109.1(13) . . ?
F2 C1 F3A 45.9(10) . . ?
F1A C1 F1 86.3(19) . . ?
F2A C1 F1 46.5(11) . . ?
F2 C1 F1 106.5(12) . . ?
F3A C1 F1 142.2(8) . . ?
F1A C1 F3 7.8(15) . . ?
F2A C1 F3 126.0(13) . . ?
F2 C1 F3 121.1(12) . . ?
F3A C1 F3 88.2(9) . . ?
F1 C1 F3 88.7(10) . . ?
F1A C1 C2 116.9(11) . . ?
F2A C1 C2 112.0(8) . . ?
F2 C1 C2 118.7(7) . . ?
F3A C1 C2 109.2(7) . . ?
F1 C1 C2 107.5(7) . . ?
F3 C1 C2 109.1(8) . . ?
F2A F1 C1 59.4(10) . . ?
F2A F1 F1A 89.4(16) . . ?
C1 F1 F1A 37.5(8) . . ?
F3A F2 C1 72.1(12) . . ?
F3A F2 F2A 128.3(19) . . ?
C1 F2 F2A 57.4(9) . . ?
F1A F3 C1 16(3) . . ?
F3 F1A C1 157(4) . . ?
F3 F1A F3A 128(6) . . ?
C1 F1A F3A 56.0(13) . . ?
F3 F1A F1 128(6) . . ?
C1 F1A F1 56.2(13) . . ?
F3A F1A F1 103.9(8) . . ?
F1 F2A C1 74.2(15) . . ?
F1 F2A F2 127(2) . . ?
C1 F2A F2 58.6(8) . . ?
F2 F3A C1 62.0(12) . . ?
F2 F3A F1A 89.7(17) . . ?
C1 F3A F1A 38.4(9) . . ?
O1 C2 C3 128.8(4) . . ?
O1 C2 C1 114.0(4) . . ?
C3 C2 C1 117.3(4) . . ?
C4 C3 C2 122.3(4) . . ?
O2 C4 C3 127.5(4) . . ?
O2 C4 C5 113.9(4) . . ?
C3 C4 C5 118.6(5) . . ?
F6 C5 F5A 119.6(19) . . ?
F6 C5 F5 95(2) . . ?
F5A C5 F5 34.0(15) . . ?
F6 C5 F4 117(2) . . ?
F5A C5 F4 77.8(14) . . ?
F5 C5 F4 110.2(13) . . ?
F6 C5 F4A 95(2) . . ?
F5A C5 F4A 105.3(17) . . ?
F5 C5 F4A 134.3(15) . . ?
F4 C5 F4A 29.1(18) . . ?
F6 C5 F6A 8(3) . . ?
F5A C5 F6A 120.6(14) . . ?
F5 C5 F6A 99.1(13) . . ?
F4 C5 F6A 109.4(14) . . ?
F4A C5 F6A 87(2) . . ?
F6 C5 C4 112.0(14) . . ?
F5A C5 C4 115.5(11) . . ?
F5 C5 C4 111.3(10) . . ?
F4 C5 C4 110.5(7) . . ?
F4A C5 C4 106.0(12) . . ?
F6A C5 C4 115.8(9) . . ?
F4A F4 C5 75(3) . . ?
F4A F4 F5A 120(4) . . ?
C5 F4 F5A 47.9(8) . . ?
F5A F5 C5 68(2) . . ?
F5A F5 F6 97(3) . . ?
C5 F5 F6 37.0(12) . . ?
C5 F6 F5 48.2(14) . . ?
C5 F6 F4A 48.9(15) . . ?
F5 F6 F4A 87.8(13) . . ?
F4 F4A C5 76(3) . . ?
F4 F4A F6 105(4) . . ?
C5 F4A F6 36.2(11) . . ?
F5 F5A C5 78(2) . . ?
F5 F5A F4 130(3) . . ?
C5 F5A F4 54.3(11) . . ?
C4 O2 Cu1 125.5(3) . . ?
O3 Cu2 O3 180.00(7) . 2_688 ?
O3 Cu2 O4 92.05(12) . . ?
O3 Cu2 O4 87.95(11) 2_688 . ?
O3 Cu2 O4 87.95(11) . 2_688 ?
O3 Cu2 O4 92.05(12) 2_688 2_688 ?
O4 Cu2 O4 180.00(18) . 2_688 ?
C7 O3 Cu2 124.7(3) . . ?
F7A C6 F9 124.6(9) . . ?
F7A C6 F7 88.5(9) . . ?
F9 C6 F7 105.4(5) . . ?
F7A C6 F8 41.8(8) . . ?
F9 C6 F8 87.9(8) . . ?
F7 C6 F8 119.8(8) . . ?
F7A C6 C7 110.4(8) . . ?
F9 C6 C7 111.3(5) . . ?
F7 C6 C7 114.5(5) . . ?
F8 C6 C7 114.0(7) . . ?
C6 F7 F7A 45.2(5) . . ?
F7A F8 C6 66.3(15) . . ?
F7A F8 F9 107(2) . . ?
C6 F8 F9 45.5(6) . . ?
C6 F9 F8 46.6(5) . . ?
F8 F7A C6 72.0(14) . . ?
F8 F7A F7 108.5(19) . . ?
C6 F7A F7 46.3(7) . . ?
O3 C7 C8 128.3(4) . . ?
O3 C7 C6 112.2(4) . . ?
C8 C7 C6 119.5(4) . . ?
C7 C8 C9 122.3(4) . . ?
O4 C9 C8 127.4(4) . . ?
O4 C9 C10 114.7(4) . . ?
C8 C9 C10 118.0(5) . . ?
F11 C10 F10 107.8(16) . . ?
F11 C10 F12 99.4(18) . . ?
F10 C10 F12 106.2(16) . . ?
F11 C10 F12A 128.9(15) . . ?
F10 C10 F12A 84.5(14) . . ?
F12 C10 F12A 31.7(15) . . ?
F11 C10 F10A 81.9(16) . . ?
F10 C10 F10A 30.8(14) . . ?
F12 C10 F10A 127.9(15) . . ?
F12A C10 F10A 113.9(13) . . ?
F11 C10 F11A 22(2) . . ?
F10 C10 F11A 123.2(15) . . ?
F12 C10 F11A 80.2(15) . . ?
F12A C10 F11A 111.5(19) . . ?
F10A C10 F11A 101.6(17) . . ?
F11 C10 C9 110.3(13) . . ?
F10 C10 C9 115.4(10) . . ?
F12 C10 C9 116.4(8) . . ?
F12A C10 C9 107.8(8) . . ?
F10A C10 C9 111.5(12) . . ?
F11A C10 C9 110.5(15) . . ?
F10A F10 C10 80(3) . . ?
F10A F10 F12A 127(3) . . ?
C10 F10 F12A 49.2(10) . . ?
C10 F11 F10A 51.2(11) . . ?
F12A F12 C10 76(3) . . ?
F12A F12 F11A 126(3) . . ?
C10 F12 F11A 50.8(12) . . ?
F10 F10A C10 69(3) . . ?
F10 F10A F11 110(4) . . ?
C10 F10A F11 46.9(10) . . ?
C10 F11A F12 48.9(11) . . ?
F12 F12A C10 72(3) . . ?
F12 F12A F10 105(3) . . ?
C10 F12A F10 46.2(9) . . ?
C9 O4 Cu2 124.4(3) . . ?
N1 O01 Cu1 125.0(2) . . ?
O01 N1 C07 124.4(3) . . ?
O01 N1 C01 122.5(3) . . ?
C07 N1 C01 112.0(3) . . ?
N1 C01 C03 110.1(3) . . ?
N1 C01 C02 105.7(3) . . ?
C03 C01 C02 109.6(4) . . ?
N1 C01 C04 100.6(3) . . ?
C03 C01 C04 116.4(4) . . ?
C02 C01 C04 113.6(4) . . ?
N2 C04 C06 108.7(4) . . ?
N2 C04 C05 105.2(3) . . ?
C06 C04 C05 110.4(4) . . ?
N2 C04 C01 100.8(3) . . ?
C06 C04 C01 116.0(4) . . ?
C05 C04 C01 114.5(4) . . ?
O02 N2 C07 124.8(3) . . ?
O02 N2 C04 122.9(3) . . ?
C07 N2 C04 111.8(3) . . ?
N1 C07 N2 107.8(3) . . ?
N1 C07 C08 126.2(3) . . ?
N2 C07 C08 126.0(3) . . ?
C010 C08 C09 104.0(3) . . ?
C010 C08 C07 128.0(4) . . ?
C09 C08 C07 128.0(3) . . ?
N3 C09 C08 111.6(3) . . ?
C09 N3 N4 104.6(3) . . ?
C010 N4 N3 111.8(3) . . ?
C010 N4 C041 127.9(4) . . ?
N3 N4 C041 120.2(3) . . ?
C042 C041 N4 114.7(5) . . ?
C041 C042 C043 110.4(8) . . ?
C044 C043 C042 100(2) . . ?
N4 C010 C08 108.0(4) . . ?
C6S I1S C5S 72.5(8) 2_556 2_556 ?
C6S I1S C2S 102.5(11) 2_556 . ?
C5S I1S C2S 34.5(11) 2_556 . ?
C5S C2S C3S 62.1(17) 2_556 . ?
C5S C2S C4S 59(3) 2_556 2_556 ?
C3S C2S C4S 24.2(16) . 2_556 ?
C5S C2S I1S 47(2) 2_556 . ?
C3S C2S I1S 108.4(16) . . ?
C4S C2S I1S 97.7(14) 2_556 . ?
C4S C3S C3S 115(4) 2_556 2_556 ?
C4S C3S C5S 87(2) 2_556 2_556 ?
C3S C3S C5S 151(4) 2_556 2_556 ?
C4S C3S C2S 98(5) 2_556 . ?
C3S C3S C2S 113(4) 2_556 . ?
C5S C3S C2S 41.4(13) 2_556 . ?
C4S C3S C4S 141(2) 2_556 . ?
C3S C3S C4S 26(2) 2_556 . ?
C5S C3S C4S 129.7(18) 2_556 . ?
C2S C3S C4S 102.2(13) . . ?
C3S C4S C5S 65(2) 2_556 . ?
C3S C4S C3S 39(2) 2_556 . ?
C5S C4S C3S 101.9(11) . . ?
C3S C4S C2S 58(4) 2_556 2_556 ?
C5S C4S C2S 35.6(15) . 2_556 ?
C3S C4S C2S 82.0(13) . 2_556 ?
C2S C5S I1S 98(3) 2_556 2_556 ?
C2S C5S C3S 76.5(15) 2_556 2_556 ?
I1S C5S C3S 167(2) 2_556 2_556 ?
C2S C5S C4S 85(4) 2_556 . ?
I1S C5S C4S 140.0(18) 2_556 . ?
C3S C5S C4S 28.6(15) 2_556 . ?
C2S C5S C6S 139(2) 2_556 . ?
I1S C5S C6S 50.9(6) 2_556 . ?
C3S C5S C6S 126(2) 2_556 . ?
C4S C5S C6S 102.1(13) . . ?
I1S C6S C5S 56.6(9) 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 O2 1.960(3) . ?
Cu1 O2 1.960(3) 2_577 ?
Cu1 O1 1.975(3) . ?
Cu1 O1 1.975(3) 2_577 ?
Cu1 O01 2.344(3) . ?
Cu1 O01 2.344(3) 2_577 ?
O1 C2 1.250(5) . ?
C1 F1A 1.008(13) . ?
C1 F2A 1.232(13) . ?
C1 F2 1.249(12) . ?
C1 F3A 1.345(14) . ?
C1 F1 1.378(14) . ?
C1 F3 1.486(12) . ?
C1 C2 1.539(7) . ?
F1 F2A 1.04(2) . ?
F1 F1A 1.65(3) . ?
F2 F3A 1.02(2) . ?
F2 F2A 1.31(2) . ?
F3 F1A 0.51(2) . ?
F1A F3A 1.62(3) . ?
C2 C3 1.372(6) . ?
C3 C4 1.375(6) . ?
C4 O2 1.253(5) . ?
C4 C5 1.531(7) . ?
C5 F6 1.03(2) . ?
C5 F5A 1.210(16) . ?
C5 F5 1.280(16) . ?
C5 F4 1.325(16) . ?
C5 F4A 1.32(2) . ?
C5 F6A 1.437(16) . ?
F4 F4A 0.66(4) . ?
F4 F5A 1.59(3) . ?
F5 F5A 0.73(3) . ?
F5 F6 1.71(3) . ?
F6 F4A 1.75(4) . ?
Cu2 O3 1.936(2) . ?
Cu2 O3 1.936(2) 2_688 ?
Cu2 O4 1.970(3) . ?
Cu2 O4 1.970(3) 2_688 ?
O3 C7 1.253(5) . ?
C6 F7A 1.247(15) . ?
C6 F9 1.270(6) . ?
C6 F7 1.270(6) . ?
C6 F8 1.296(14) . ?
C6 C7 1.535(6) . ?
F7 F7A 1.757(18) . ?
F8 F7A 0.908(17) . ?
F8 F9 1.781(17) . ?
C7 C8 1.377(6) . ?
C8 C9 1.388(6) . ?
C9 O4 1.246(5) . ?
C9 C10 1.531(7) . ?
C10 F11 1.237(17) . ?
C10 F10 1.255(17) . ?
C10 F12 1.29(2) . ?
C10 F12A 1.315(19) . ?
C10 F10A 1.32(2) . ?
C10 F11A 1.32(2) . ?
F10 F10A 0.69(3) . ?
F10 F12A 1.73(3) . ?
F11 F10A 1.68(3) . ?
F12 F12A 0.71(3) . ?
F12 F11A 1.68(3) . ?
O01 N1 1.304(4) . ?
N1 C07 1.345(5) . ?
N1 C01 1.497(5) . ?
C01 C03 1.525(6) . ?
C01 C02 1.530(6) . ?
C01 C04 1.535(6) . ?
C04 N2 1.504(5) . ?
C04 C06 1.517(6) . ?
C04 C05 1.531(6) . ?
N2 O02 1.270(4) . ?
N2 C07 1.355(5) . ?
C07 C08 1.434(5) . ?
C08 C010 1.373(5) . ?
C08 C09 1.409(5) . ?
C09 N3 1.319(5) . ?
N3 N4 1.366(4) . ?
N4 C010 1.323(5) . ?
N4 C041 1.470(5) . ?
C041 C042 1.414(8) . ?
C042 C043 1.680(17) . ?
C043 C044 1.03(2) . ?
I1S C6S 1.257(11) 2_556 ?
I1S C5S 1.351(18) 2_556 ?
I1S C2S 1.82(3) . ?
C2S C5S 1.04(3) 2_556 ?
C2S C3S 1.532(10) . ?
C2S C4S 1.78(6) 2_556 ?
C3S C4S 0.74(4) 2_556 ?
C3S C3S 1.07(3) 2_556 ?
C3S C5S 1.39(3) 2_556 ?
C3S C4S 1.534(10) . ?
C4S C3S 0.74(4) 2_556 ?
C4S C5S 1.536(10) . ?
C4S C2S 1.78(6) 2_556 ?
C5S C2S 1.04(3) 2_556 ?
C5S I1S 1.352(18) 2_556 ?
C5S C3S 1.39(3) 2_556 ?
C5S C6S 1.544(10) . ?
C6S I1S 1.257(11) 2_556 ?
