#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325659.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_4325659
loop_
_publ_author_name
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
_publ_section_title
;
 Relationship between the Thermally Induced Reorientations of Aromatic
 Solvate Molecules in Cu(hfac)2- Nitroxide Breathing Crystals and the
 Character of the Magnetic Anomaly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6597
_journal_page_last               6609
_journal_paper_doi               10.1021/ic200444e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C28.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         817.11
_chemical_name_systematic
; 
 ? 
;
_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                99.488(4)
_cell_angle_beta                 104.245(4)
_cell_angle_gamma                103.517(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5061(6)
_cell_length_b                   13.1523(8)
_cell_length_c                   13.9207(9)
_cell_measurement_reflns_used    6119
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.88
_cell_volume                     1761.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23010
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.4556
_exptl_absorpt_correction_T_min  0.3806
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          1.25
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0766P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                5044
_reflns_number_total             8411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_64.cif
_cod_data_source_block           123krez240
_cod_original_cell_volume        1761.58(19)
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325659
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 0.5000 0.5000 0.5000 0.04405(12) Uani 1 2 d S . .
O1 O 0.35193(16) 0.36086(13) 0.46695(12) 0.0597(4) Uani 1 1 d . . .
C1 C 0.1588(3) 0.2315(3) 0.4684(3) 0.0767(8) Uani 1 1 d . . .
F1 F 0.2312(15) 0.1551(8) 0.4929(9) 0.101(2) Uani 0.50 1 d P . .
F2 F 0.0830(12) 0.2017(10) 0.3740(7) 0.133(5) Uani 0.50 1 d P . .
F3 F 0.0735(15) 0.2153(15) 0.5235(15) 0.124(5) Uani 0.50 1 d P . .
F1A F 0.2307(17) 0.1837(8) 0.4978(16) 0.164(6) Uani 0.50 1 d P . .
F2A F 0.1183(15) 0.1964(11) 0.3720(8) 0.169(6) Uani 0.50 1 d P . .
F3A F 0.0536(12) 0.2160(12) 0.5027(14) 0.103(4) Uani 0.50 1 d P . .
C2 C 0.2473(2) 0.3481(2) 0.49595(18) 0.0572(6) Uani 1 1 d . . .
C3 C 0.2027(2) 0.4268(2) 0.54586(19) 0.0622(6) Uani 1 1 d . . .
H3A H 0.1244 0.4058 0.5660 0.075 Uiso 1 1 calc R . .
C4 C 0.2702(2) 0.5350(2) 0.56683(17) 0.0541(6) Uani 1 1 d . . .
C5 C 0.2104(3) 0.6151(3) 0.6186(3) 0.0721(8) Uani 1 1 d . . .
F4 F 0.197(2) 0.6900(15) 0.5658(12) 0.104(4) Uani 0.50 1 d P . .
F5 F 0.3134(14) 0.6766(9) 0.7128(9) 0.087(2) Uani 0.50 1 d P . .
F6 F 0.0855(19) 0.5752(15) 0.6289(17) 0.109(5) Uani 0.50 1 d P . .
F4A F 0.168(2) 0.6727(16) 0.5608(12) 0.110(5) Uani 0.50 1 d P . .
F5A F 0.2832(16) 0.6707(13) 0.6950(10) 0.141(5) Uani 0.50 1 d P . .
F6A F 0.1120(19) 0.5701(16) 0.6509(16) 0.115(5) Uani 0.50 1 d P . .
O2 O 0.37670(15) 0.57910(13) 0.54645(12) 0.0570(4) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.05308(13) Uani 1 2 d S . .
O3 O 0.02059(18) 0.06633(13) -0.11684(13) 0.0651(5) Uani 1 1 d . . .
C6 C 0.0797(6) 0.0929(3) -0.2641(3) 0.1022(12) Uani 1 1 d . . .
F7 F -0.0693(7) 0.0769(7) -0.3138(5) 0.116(2) Uani 0.50 1 d P . .
F7A F 0.2203(7) 0.1343(10) -0.2687(8) 0.162(3) Uani 0.50 1 d P . .
F9 F 0.031(2) 0.0315(8) -0.3385(7) 0.252(9) Uani 0.50 1 d P . .
F9A F 0.1026(10) 0.0408(7) -0.3416(6) 0.108(3) Uani 0.50 1 d P . .
F8 F 0.1226(13) 0.1908(5) -0.2495(6) 0.138(5) Uani 0.50 1 d P . .
F8A F 0.0618(16) 0.1810(10) -0.2452(10) 0.163(6) Uani 0.50 1 d P . .
C7 C 0.0946(3) 0.0443(2) -0.1708(2) 0.0711(7) Uani 1 1 d . . .
C8 C 0.1847(3) -0.0165(2) -0.1552(2) 0.0813(9) Uani 1 1 d . . .
H8A H 0.2335 -0.0262 -0.2017 0.098 Uiso 1 1 calc R . .
C9 C 0.2059(3) -0.06363(19) -0.0735(2) 0.0619(7) Uani 1 1 d . . .
C10 C 0.3060(4) -0.1326(3) -0.0628(3) 0.0790(9) Uani 1 1 d . . .
F10 F 0.2381(14) -0.2318(8) -0.0737(11) 0.103(4) Uani 0.50 1 d P . .
F11 F 0.3786(16) -0.1363(15) -0.1266(9) 0.101(3) Uani 0.50 1 d P . .
F12 F 0.3980(16) -0.0942(15) 0.0264(12) 0.139(6) Uani 0.50 1 d P . .
F10A F 0.3791(16) -0.1193(14) 0.0308(10) 0.108(4) Uani 0.50 1 d P . .
F11A F 0.2401(17) -0.2364(10) -0.0937(13) 0.151(6) Uani 0.50 1 d P . .
F12A F 0.3869(15) -0.1096(15) -0.1219(12) 0.125(5) Uani 0.50 1 d P . .
O4 O 0.14961(16) -0.06133(12) -0.00407(12) 0.0574(4) Uani 1 1 d . . .
O01 O 0.45204(16) 0.51486(12) 0.33856(13) 0.0598(4) Uani 1 1 d . . .
N1 N 0.34274(19) 0.53086(14) 0.28355(15) 0.0531(5) Uani 1 1 d . . .
C01 C 0.3373(2) 0.64104(17) 0.27061(18) 0.0557(6) Uani 1 1 d . . .
C02 C 0.4276(3) 0.6700(2) 0.2026(2) 0.0870(9) Uani 1 1 d . . .
H02A H 0.3893 0.6203 0.1370 0.131 Uiso 1 1 calc R . .
H02B H 0.5182 0.6661 0.2335 0.131 Uiso 1 1 calc R . .
H02C H 0.4321 0.7417 0.1944 0.131 Uiso 1 1 calc R . .
C03 C 0.3935(3) 0.72205(19) 0.37319(19) 0.0673(7) Uani 1 1 d . . .
H03A H 0.4902 0.7323 0.3994 0.101 Uiso 1 1 calc R . .
H03B H 0.3484 0.6956 0.4201 0.101 Uiso 1 1 calc R . .
H03C H 0.3774 0.7894 0.3649 0.101 Uiso 1 1 calc R . .
C04 C 0.1814(3) 0.61848(18) 0.21869(19) 0.0600(6) Uani 1 1 d . . .
C05 C 0.0996(3) 0.6288(2) 0.2946(2) 0.0778(8) Uani 1 1 d . . .
H05A H 0.0044 0.6138 0.2583 0.117 Uiso 1 1 calc R . .
H05B H 0.1325 0.7006 0.3369 0.117 Uiso 1 1 calc R . .
H05C H 0.1106 0.5785 0.3366 0.117 Uiso 1 1 calc R . .
C06 C 0.1420(3) 0.6775(2) 0.1365(2) 0.0881(9) Uani 1 1 d . . .
H06A H 0.0440 0.6590 0.1108 0.132 Uiso 1 1 calc R . .
H06B H 0.1787 0.6572 0.0820 0.132 Uiso 1 1 calc R . .
H06C H 0.1784 0.7537 0.1647 0.132 Uiso 1 1 calc R . .
N2 N 0.1437(2) 0.49979(16) 0.17151(16) 0.0649(5) Uani 1 1 d . . .
O02 O 0.0276(2) 0.44924(15) 0.10841(16) 0.0910(6) Uani 1 1 d . . .
C07 C 0.2375(2) 0.45420(18) 0.21767(18) 0.0539(6) Uani 1 1 d . . .
C08 C 0.2238(2) 0.34037(18) 0.19565(18) 0.0534(6) Uani 1 1 d . . .
C09 C 0.1172(3) 0.25783(19) 0.12330(19) 0.0593(6) Uani 1 1 d . . .
H09A H 0.0395 0.2679 0.0815 0.071 Uiso 1 1 calc R . .
N3 N 0.1421(2) 0.16367(15) 0.12250(16) 0.0610(5) Uani 1 1 d . . .
N4 N 0.2645(2) 0.18448(15) 0.19478(15) 0.0604(5) Uani 1 1 d . . .
C041 C 0.3197(4) 0.0954(2) 0.2154(3) 0.0956(11) Uani 1 1 d . . .
H04A H 0.2464 0.0385 0.2210 0.115 Uiso 1 1 calc R . .
H04B H 0.3462 0.0676 0.1566 0.115 Uiso 1 1 calc R . .
C042 C 0.4348(3) 0.1181(2) 0.3045(2) 0.0824(8) Uani 1 1 d . . .
H04C H 0.4106 0.1483 0.3636 0.099 Uiso 1 1 calc R . .
H04D H 0.5107 0.1721 0.2979 0.099 Uiso 1 1 calc R . .
C043 C 0.4817(4) 0.0210(3) 0.3230(3) 0.0984(11) Uani 1 1 d . . .
H04E H 0.4110 -0.0277 0.3406 0.118 Uiso 1 1 calc R . .
H04F H 0.4905 -0.0161 0.2598 0.118 Uiso 1 1 calc R . .
C044 C 0.6103(5) 0.0433(3) 0.4023(3) 0.1267(14) Uani 1 1 d . . .
H04G H 0.6339 -0.0225 0.4060 0.190 Uiso 1 1 calc R . .
H04H H 0.6009 0.0746 0.4666 0.190 Uiso 1 1 calc R . .
H04I H 0.6812 0.0926 0.3868 0.190 Uiso 1 1 calc R . .
C010 C 0.3160(3) 0.28984(18) 0.23925(18) 0.0590(6) Uani 1 1 d . . .
H01A H 0.3987 0.3227 0.2902 0.071 Uiso 1 1 calc R . .
C1S C 0.5633(3) 0.40240(18) 0.06903(18) 0.123(3) Uani 0.50 1 d PR . 1
H1SA H 0.5643 0.3346 0.0857 0.147 Uiso 0.50 1 d PR A 1
C2S C 0.683(3) 0.487(3) 0.0948(19) 0.190(12) Uani 0.50 1 d P . 1
H2SA H 0.7596 0.4632 0.0860 0.228 Uiso 0.50 1 d PR . 1
C3S C 0.6801(13) 0.5812(11) 0.0578(9) 0.124(3) Uani 0.50 1 d P . 1
H3SA H 0.7630 0.6376 0.0698 0.149 Uiso 0.50 1 d PR . 1
C4S C 0.5475(19) 0.5891(10) -0.0069(13) 0.069(4) Uani 0.50 1 d P . 1
C41S C 0.5503(16) 0.6825(15) -0.0383(11) 0.149(7) Uani 0.50 1 d P . 1
H41A H 0.4725 0.6963 -0.0812 0.224 Uiso 0.50 1 d PR . 1
H41B H 0.5810 0.7325 0.0270 0.224 Uiso 0.50 1 d PR . 1
H41C H 0.6229 0.6908 -0.0695 0.224 Uiso 0.50 1 d PR . 1
C5S C 0.442(2) 0.5032(15) -0.0368(12) 0.102(5) Uani 0.50 1 d P . 1
C51S C 0.304(2) 0.496(3) -0.1123(18) 0.172(12) Uani 0.50 1 d P . 1
H51A H 0.2325 0.4295 -0.1296 0.258 Uiso 0.50 1 d PR . 1
H51B H 0.2752 0.5532 -0.0804 0.258 Uiso 0.50 1 d PR . 1
H51C H 0.3239 0.5110 -0.1731 0.258 Uiso 0.50 1 d PR . 1
C6S C 0.430(4) 0.415(4) -0.006(3) 0.25(3) Uani 0.50 1 d P . 1
C61S C 0.3326(18) 0.3156(15) -0.0253(12) 0.175(9) Uani 0.50 1 d P . 1
H61A H 0.2563 0.3307 -0.0686 0.263 Uiso 0.50 1 d PR . 1
H61B H 0.3554 0.2579 -0.0628 0.263 Uiso 0.50 1 d PR . 1
H61C H 0.3086 0.2950 0.0324 0.263 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
O2 Cu1 O2 180.0 . 2_666
O2 Cu1 O1 90.19(6) . 2_666
O2 Cu1 O1 89.81(6) 2_666 2_666
O2 Cu1 O1 89.82(6) . .
O2 Cu1 O1 90.18(6) 2_666 .
O1 Cu1 O1 180.0 2_666 .
O2 Cu1 O01 81.14(6) . 2_666
O2 Cu1 O01 98.86(6) 2_666 2_666
O1 Cu1 O01 93.39(6) 2_666 2_666
O1 Cu1 O01 86.61(6) . 2_666
O2 Cu1 O01 98.86(6) . .
O2 Cu1 O01 81.14(6) 2_666 .
O1 Cu1 O01 86.61(6) 2_666 .
O1 Cu1 O01 93.39(6) . .
O01 Cu1 O01 180.00(8) 2_666 .
C2 O1 Cu1 125.14(16) . .
F1A C1 F2A 105.1(11) . .
F1A C1 F3A 112.0(11) . .
F2A C1 F3A 109.1(11) . .
F1A C1 F2 119.5(12) . .
F2A C1 F2 17.9(13) . .
F3A C1 F2 92.9(11) . .
F1A C1 F3 100.8(12) . .
F2A C1 F3 121.3(11) . .
F3A C1 F3 13.8(15) . .
F2 C1 F3 105.9(10) . .
F1A C1 F1 10.2(12) . .
F2A C1 F1 97.7(11) . .
F3A C1 F1 108.9(9) . .
F2 C1 F1 110.8(8) . .
F3 C1 F1 99.4(10) . .
F1A C1 C2 105.7(8) . .
F2A C1 C2 109.6(7) . .
F3A C1 C2 114.8(7) . .
F2 C1 C2 112.1(6) . .
F3 C1 C2 112.5(9) . .
F1 C1 C2 115.2(5) . .
O1 C2 C3 127.6(2) . .
O1 C2 C1 114.0(2) . .
C3 C2 C1 118.4(2) . .
C4 C3 C2 122.5(2) . .
O2 C4 C3 128.4(2) . .
O2 C4 C5 113.1(2) . .
C3 C4 C5 118.5(2) . .
F5A C5 F4A 108.8(13) . .
F5A C5 F6A 98.8(13) . .
F4A C5 F6A 108.4(16) . .
F5A C5 F4 98.5(12) . .
F4A C5 F4 14(2) . .
F6A C5 F4 120.4(14) . .
F5A C5 F6 109.8(11) . .
F4A C5 F6 92.5(16) . .
F6A C5 F6 17(2) . .
F4 C5 F6 105.4(14) . .
F5A C5 F5 7.3(13) . .
F4A C5 F5 113.6(11) . .
F6A C5 F5 101.8(11) . .
F4 C5 F5 102.4(10) . .
F6 C5 F5 114.2(10) . .
F5A C5 C4 114.7(8) . .
F4A C5 C4 112.2(7) . .
F6A C5 C4 113.0(9) . .
F4 C5 C4 110.0(6) . .
F6 C5 C4 116.5(8) . .
F5 C5 C4 107.4(6) . .
C4 O2 Cu1 124.11(16) . .
O4 Cu2 O4 180.0 2 .
O4 Cu2 O3 91.88(7) 2 2
O4 Cu2 O3 88.12(7) . 2
O4 Cu2 O3 88.12(7) 2 .
O4 Cu2 O3 91.88(7) . .
O3 Cu2 O3 180.0 2 .
O4 Cu2 N3 85.23(7) 2 .
O4 Cu2 N3 94.78(7) . .
O3 Cu2 N3 88.25(7) 2 .
O3 Cu2 N3 91.75(7) . .
O4 Cu2 N3 94.78(7) 2 2
O4 Cu2 N3 85.22(7) . 2
O3 Cu2 N3 91.75(7) 2 2
O3 Cu2 N3 88.25(7) . 2
N3 Cu2 N3 180.0 . 2
C7 O3 Cu2 123.18(18) . .
F9 C6 F8A 125.6(11) . .
F9 C6 F8 128.6(7) . .
F8A C6 F8 30.5(7) . .
F9 C6 F9A 35.3(11) . .
F8A C6 F9A 132.2(6) . .
F8 C6 F9A 113.7(6) . .
F9 C6 F7A 101.6(10) . .
F8A C6 F7A 94.8(7) . .
F8 C6 F7A 64.3(6) . .
F9A C6 F7A 66.8(5) . .
F9 C6 F7 63.5(12) . .
F8A C6 F7 74.2(7) . .
F8 C6 F7 99.9(7) . .
F9A C6 F7 96.5(6) . .
F7A C6 F7 146.0(4) . .
F9 C6 C7 113.7(6) . .
F8A C6 C7 111.1(6) . .
F8 C6 C7 117.8(5) . .
F9A C6 C7 116.2(4) . .
F7A C6 C7 105.2(4) . .
F7 C6 C7 108.7(4) . .
F9 F7 C6 45.2(4) . .
F9 F7 F8A 85.0(6) . .
C6 F7 F8A 45.1(4) . .
F8 F7A C6 49.5(3) . .
F8 F7A F9A 89.8(5) . .
C6 F7A F9A 50.7(4) . .
F9A F9 C6 84.6(13) . .
F9A F9 F7 147.3(15) . .
C6 F9 F7 71.3(10) . .
F9 F9A C6 60.2(10) . .
F9 F9A F7A 121.7(13) . .
C6 F9A F7A 62.4(5) . .
F8A F8 C6 73.8(13) . .
F8A F8 F7A 139.9(16) . .
C6 F8 F7A 66.1(6) . .
F8 F8A C6 75.7(13) . .
F8 F8A F7 125.7(18) . .
C6 F8A F7 60.7(7) . .
O3 C7 C8 127.9(3) . .
O3 C7 C6 113.9(3) . .
C8 C7 C6 118.2(3) . .
C7 C8 C9 122.8(2) . .
O4 C9 C8 128.3(3) . .
O4 C9 C10 112.1(3) . .
C8 C9 C10 119.6(2) . .
F10 C10 F10A 95.7(11) . .
F10 C10 F12 111.6(11) . .
F10A C10 F12 16.2(16) . .
F10 C10 F11 105.1(10) . .
F10A C10 F11 112.3(9) . .
F12 C10 F11 103.8(10) . .
F10 C10 F11A 12.3(13) . .
F10A C10 F11A 105.1(11) . .
F12 C10 F11A 120.4(12) . .
F11 C10 F11A 93.9(11) . .
F10 C10 F12A 119.2(10) . .
F10A C10 F12A 110.6(10) . .
F12 C10 F12A 98.9(11) . .
F11 C10 F12A 14.3(16) . .
F11A C10 F12A 107.8(11) . .
F10 C10 C9 109.1(6) . .
F10A C10 C9 113.2(6) . .
F12 C10 C9 108.6(7) . .
F11 C10 C9 118.5(8) . .
F11A C10 C9 111.4(7) . .
F12A C10 C9 108.6(8) . .
C9 O4 Cu2 124.88(18) . .
N1 O01 Cu1 128.22(13) . .
O01 N1 C07 124.79(19) . .
O01 N1 C01 121.84(17) . .
C07 N1 C01 112.0(2) . .
N1 C01 C03 110.6(2) . .
N1 C01 C02 105.63(19) . .
C03 C01 C02 110.0(2) . .
N1 C01 C04 100.51(17) . .
C03 C01 C04 114.7(2) . .
C02 C01 C04 114.5(2) . .
N2 C04 C06 109.6(2) . .
N2 C04 C05 105.5(2) . .
C06 C04 C05 110.9(2) . .
N2 C04 C01 100.06(18) . .
C06 C04 C01 116.4(2) . .
C05 C04 C01 113.3(2) . .
O02 N2 C07 125.5(2) . .
O02 N2 C04 122.0(2) . .
C07 N2 C04 111.6(2) . .
N1 C07 N2 109.0(2) . .
N1 C07 C08 126.4(2) . .
N2 C07 C08 124.6(2) . .
C010 C08 C09 104.9(2) . .
C010 C08 C07 127.1(2) . .
C09 C08 C07 127.9(2) . .
N3 C09 C08 110.8(2) . .
C09 N3 N4 105.68(19) . .
C09 N3 Cu2 123.26(16) . .
N4 N3 Cu2 130.75(14) . .
C010 N4 N3 111.2(2) . .
C010 N4 C041 129.4(2) . .
N3 N4 C041 119.40(19) . .
C042 C041 N4 117.3(2) . .
C041 C042 C043 114.0(3) . .
C044 C043 C042 115.5(3) . .
N4 C010 C08 107.4(2) . .
C4S C1S C41S 61.8(8) 2_665 2_665
C4S C1S C2S 117.9(13) 2_665 .
C41S C1S C2S 176.1(11) 2_665 .
C4S C1S C5S 57.7(14) 2_665 2_665
C41S C1S C5S 119.5(11) 2_665 2_665
C2S C1S C5S 60.6(15) . 2_665
C4S C1S C6S 1(2) 2_665 .
C41S C1S C6S 62.9(17) 2_665 .
C2S C1S C6S 117(2) . .
C5S C1S C6S 56.5(17) 2_665 .
C4S C1S C51S 119.1(12) 2_665 2_665
C41S C1S C51S 176.3(9) 2_665 2_665
C2S C1S C51S 7.5(16) . 2_665
C5S C1S C51S 61.5(16) 2_665 2_665
C6S C1S C51S 118(2) . 2_665
C51S C2S C1S 132(10) 2_665 .
C51S C2S C5S 113(10) 2_665 2_665
C1S C2S C5S 59.8(14) . 2_665
C51S C2S C3S 76(10) 2_665 .
C1S C2S C3S 119.9(16) . .
C5S C2S C3S 60.2(14) 2_665 .
C6S C3S C51S 124(3) 2_665 2_665
C6S C3S C5S 58(2) 2_665 2_665
C51S C3S C5S 66.7(12) 2_665 2_665
C6S C3S C2S 117(3) 2_665 .
C51S C3S C2S 11.4(19) 2_665 .
C5S C3S C2S 59.5(14) 2_665 .
C6S C3S C4S 2(3) 2_665 .
C51S C3S C4S 126.2(14) 2_665 .
C5S C3S C4S 60.0(10) 2_665 .
C2S C3S C4S 119.4(14) . .
C6S C3S C61S 60(2) 2_665 2_665
C51S C3S C61S 164.8(15) 2_665 2_665
C5S C3S C61S 117.6(14) 2_665 2_665
C2S C3S C61S 173.8(15) . 2_665
C4S C3S C61S 58.2(9) . 2_665
C6S C4S C5S 109(10) 2_665 .
C6S C4S C1S 173(10) 2_665 2_665
C5S C4S C1S 64.5(12) . 2_665
C6S C4S C41S 126(10) 2_665 .
C5S C4S C41S 125.1(17) . .
C1S C4S C41S 60.6(10) 2_665 .
C6S C4S C5S 49(10) 2_665 2_665
C5S C4S C5S 61.2(13) . 2_665
C1S C4S C5S 125.5(9) 2_665 2_665
C41S C4S C5S 173.3(14) . 2_665
C6S C4S C61S 70(10) 2_665 2_665
C5S C4S C61S 178.7(15) . 2_665
C1S C4S C61S 115.8(13) 2_665 2_665
C41S C4S C61S 55.3(11) . 2_665
C5S C4S C61S 118.5(16) 2_665 2_665
C6S C4S C3S 9(10) 2_665 .
C5S C4S C3S 117.7(11) . .
C1S C4S C3S 175.3(11) 2_665 .
C41S C4S C3S 116.9(12) . .
C5S C4S C3S 57.3(11) 2_665 .
C61S C4S C3S 61.8(11) 2_665 .
C61S C41S C1S 123.9(16) 2_665 2_665
C61S C41S C4S 66.3(15) 2_665 .
C1S C41S C4S 57.6(9) 2_665 .
C61S C41S C6S 57.8(17) 2_665 2_665
C1S C41S C6S 66(2) 2_665 2_665
C4S C41S C6S 9(2) . 2_665
C6S C5S C4S 128(4) . .
C6S C5S C1S 172(3) . 2_665
C4S C5S C1S 57.8(8) . 2_665
C6S C5S C2S 114(4) . 2_665
C4S C5S C2S 117.0(17) . 2_665
C1S C5S C2S 59.5(15) 2_665 2_665
C6S C5S C5S 63.5(19) . 2_665
C4S C5S C5S 65(2) . 2_665
C1S C5S C5S 122(3) 2_665 2_665
C2S C5S C5S 169.4(18) 2_665 2_665
C6S C5S C3S 53(3) . 2_665
C4S C5S C3S 170.9(13) . 2_665
C1S C5S C3S 119.8(16) 2_665 2_665
C2S C5S C3S 60(2) 2_665 2_665
C5S C5S C3S 116.1(18) 2_665 2_665
C6S C5S C6S 117(3) . 2_665
C4S C5S C6S 11(3) . 2_665
C1S C5S C6S 69(3) 2_665 2_665
C2S C5S C6S 128(3) 2_665 2_665
C5S C5S C6S 54(2) 2_665 2_665
C3S C5S C6S 168(2) 2_665 2_665
C6S C5S C4S 9(3) . 2_665
C4S C5S C4S 118.8(13) . 2_665
C1S C5S C4S 174.4(12) 2_665 2_665
C2S C5S C4S 123(2) 2_665 2_665
C5S C5S C4S 54.1(14) 2_665 2_665
C3S C5S C4S 62.7(9) 2_665 2_665
C6S C5S C4S 108(3) 2_665 2_665
C6S C5S C51S 108(4) . .
C4S C5S C51S 123.4(14) . .
C1S C5S C51S 65.6(14) 2_665 .
C2S C5S C51S 10(2) 2_665 .
C5S C5S C51S 171(3) 2_665 .
C3S C5S C51S 55.4(14) 2_665 .
C6S C5S C51S 134(3) 2_665 .
C4S C5S C51S 117.7(17) 2_665 .
C2S C51S C3S 93(10) 2_665 2_665
C2S C51S C5S 57(10) 2_665 .
C3S C51S C5S 57.8(14) 2_665 .
C2S C51S C1S 40(9) 2_665 2_665
C3S C51S C1S 109.7(17) 2_665 2_665
C5S C51S C1S 52.9(11) . 2_665
C4S C6S C3S 169(10) 2_665 2_665
C4S C6S C5S 122(10) 2_665 .
C3S C6S C5S 69(4) 2_665 .
C4S C6S C61S 99(10) 2_665 .
C3S C6S C61S 71(3) 2_665 .
C5S C6S C61S 139(5) . .
C4S C6S C5S 60(10) 2_665 2_665
C3S C6S C5S 130(5) 2_665 2_665
C5S C6S C5S 63(3) . 2_665
C61S C6S C5S 159(5) . 2_665
C4S C6S C41S 46(10) 2_665 2_665
C3S C6S C41S 123(4) 2_665 2_665
C5S C6S C41S 167(5) . 2_665
C61S C6S C41S 53(2) . 2_665
C5S C6S C41S 106(4) 2_665 2_665
C4S C6S C1S 5(10) 2_665 .
C3S C6S C1S 173(4) 2_665 .
C5S C6S C1S 117(4) . .
C61S C6S C1S 104(4) . .
C5S C6S C1S 54.8(17) 2_665 .
C41S C6S C1S 51(2) 2_665 .
C41S C61S C6S 69(2) 2_665 .
C41S C61S C4S 58.4(14) 2_665 2_665
C6S C61S C4S 11(3) . 2_665
C41S C61S C3S 118.2(16) 2_665 2_665
C6S C61S C3S 49(2) . 2_665
C4S C61S C3S 60.0(9) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9997(16) .
Cu1 O2 1.9997(16) 2_666
Cu1 O1 2.0050(16) 2_666
Cu1 O1 2.0050(16) .
Cu1 O01 2.2308(18) 2_666
Cu1 O01 2.2308(18) .
O1 C2 1.247(3) .
C1 F1A 1.135(15) .
C1 F2A 1.272(11) .
C1 F3A 1.296(12) .
C1 F2 1.298(9) .
C1 F3 1.320(15) .
C1 F1 1.432(11) .
C1 C2 1.525(4) .
C2 C3 1.386(3) .
C3 C4 1.380(3) .
C4 O2 1.255(3) .
C4 C5 1.518(4) .
C5 F5A 1.155(14) .
C5 F4A 1.267(15) .
C5 F6A 1.285(14) .
C5 F4 1.336(17) .
C5 F6 1.346(16) .
C5 F5 1.445(13) .
Cu2 O4 1.9354(16) 2
Cu2 O4 1.9354(16) .
Cu2 O3 2.0015(17) 2
Cu2 O3 2.0015(17) .
Cu2 N3 2.4093(19) .
Cu2 N3 2.4093(19) 2
O3 C7 1.254(3) .
C6 F9 1.121(9) .
C6 F8A 1.214(10) .
C6 F8 1.225(8) .
C6 F9A 1.286(7) .
C6 F7A 1.472(7) .
C6 F7 1.495(8) .
C6 C7 1.531(5) .
F7 F9 1.41(2) .
F7 F8A 1.650(14) .
F7A F8 1.450(11) .
F7A F9A 1.527(11) .
F9 F9A 0.75(2) .
F8 F8A 0.642(16) .
C7 C8 1.376(4) .
C8 C9 1.378(4) .
C9 O4 1.250(3) .
C9 C10 1.538(4) .
C10 F10 1.297(11) .
C10 F10A 1.299(15) .
C10 F12 1.306(16) .
C10 F11 1.307(12) .
C10 F11A 1.322(13) .
C10 F12A 1.340(14) .
O01 N1 1.297(2) .
N1 C07 1.325(3) .
N1 C01 1.502(3) .
C01 C03 1.521(3) .
C01 C02 1.528(3) .
C01 C04 1.553(3) .
C04 N2 1.507(3) .
C04 C06 1.514(4) .
C04 C05 1.526(4) .
N2 O02 1.265(3) .
N2 C07 1.355(3) .
C07 C08 1.443(3) .
C08 C010 1.376(3) .
C08 C09 1.401(3) .
C09 N3 1.323(3) .
N3 N4 1.360(3) .
N4 C010 1.341(3) .
N4 C041 1.462(3) .
C041 C042 1.436(4) .
C042 C043 1.510(4) .
C043 C044 1.450(5) .
C1S C4S 1.31(2) 2_665
C1S C41S 1.350(19) 2_665
C1S C2S 1.39(3) .
C1S C5S 1.397(13) 2_665
C1S C6S 1.59(5) .
C1S C51S 1.59(3) 2_665
C2S C51S 0.28(5) 2_665
C2S C5S 1.41(3) 2_665
C2S C3S 1.42(4) .
C3S C6S 1.22(5) 2_665
C3S C51S 1.38(3) 2_665
C3S C5S 1.42(3) 2_665
C3S C4S 1.50(2) .
C3S C61S 1.52(2) 2_665
C4S C6S 0.28(7) 2_665
C4S C5S 1.31(4) .
C4S C1S 1.31(2) 2_665
C4S C41S 1.37(2) .
C4S C5S 1.46(2) 2_665
C4S C61S 1.47(2) 2_665
C41S C61S 1.32(2) 2_665
C41S C1S 1.350(19) 2_665
C41S C6S 1.55(5) 2_665
C5S C6S 1.29(5) .
C5S C1S 1.397(13) 2_665
C5S C2S 1.41(3) 2_665
C5S C5S 1.41(4) 2_665
C5S C3S 1.42(3) 2_665
C5S C6S 1.43(3) 2_665
C5S C4S 1.46(2) 2_665
C5S C51S 1.54(3) .
C51S C2S 0.28(5) 2_665
C51S C3S 1.38(3) 2_665
C51S C1S 1.59(3) 2_665
C6S C4S 0.28(7) 2_665
C6S C3S 1.22(5) 2_665
C6S C61S 1.40(5) .
C6S C5S 1.43(3) 2_665
C6S C41S 1.55(5) 2_665
C61S C41S 1.32(2) 2_665
C61S C4S 1.47(2) 2_665
C61S C3S 1.52(2) 2_665
