#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325628.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_4325628
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 H30 Cu F12 N4 O6'
_chemical_formula_weight         810.10
_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                100.687(2)
_cell_angle_beta                 102.549(2)
_cell_angle_gamma                104.125(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4488(14)
_cell_length_b                   13.2464(17)
_cell_length_c                   14.2035(19)
_cell_measurement_temperature    298(2)
_cell_volume                     1800.9(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0795
_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            14110
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     543
_refine_ls_number_reflns         5209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0989P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                3436
_reflns_number_total             5209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_33.cif
_cod_data_source_block           mxyl298
_cod_database_code               4325628
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
Cu1 Cu 0.5000 0.5000 0.0000 0.0638(3) Uani 1 2 d S
O1 O 0.3568(3) 0.3615(2) -0.0288(2) 0.0753(8) Uani 1 1 d .
C1 C 0.1645(9) 0.2327(6) -0.0251(7) 0.107(2) Uani 1 1 d .
F1 F 0.228(2) 0.1688(13) -0.0164(19) 0.131(6) Uani 0.50 1 d P
F2 F 0.081(3) 0.221(2) 0.009(3) 0.221(13) Uani 0.50 1 d P
F3 F 0.135(3) 0.194(2) -0.1188(19) 0.220(15) Uani 0.50 1 d P
F1A F 0.244(3) 0.1781(19) 0.024(2) 0.231(15) Uani 0.50 1 d P
F2A F 0.052(2) 0.215(2) 0.0239(18) 0.134(5) Uani 0.50 1 d P
F3A F 0.081(2) 0.2022(16) -0.1151(15) 0.154(9) Uani 0.50 1 d P
C2 C 0.2499(5) 0.3495(4) -0.0003(4) 0.0779(13) Uani 1 1 d .
C3 C 0.2048(5) 0.4282(4) 0.0477(4) 0.0865(14) Uani 1 1 d .
H3A H 0.1251 0.4078 0.0675 0.104 Uiso 1 1 calc R
C4 C 0.2733(5) 0.5367(4) 0.0675(3) 0.0716(12) Uani 1 1 d .
C5 C 0.2108(7) 0.6156(5) 0.1152(5) 0.1000(17) Uani 1 1 d .
F4 F 0.0991(5) 0.5752(3) 0.1384(4) 0.173(2) Uani 1 1 d .
F5 F 0.2929(5) 0.6803(4) 0.1948(4) 0.178(2) Uani 1 1 d .
F6 F 0.1795(6) 0.6775(4) 0.0573(4) 0.173(2) Uani 1 1 d .
O2 O 0.3809(3) 0.5787(2) 0.0484(2) 0.0721(8) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 -0.5000 0.0799(3) Uani 1 2 d S
O3 O 0.0298(4) 0.0667(3) -0.6119(3) 0.0921(10) Uani 1 1 d .
C6 C 0.1057(14) 0.0965(8) -0.7500(8) 0.128(3) Uani 1 1 d .
F7 F 0.141(4) 0.1953(13) -0.7311(14) 0.187(12) Uani 0.50 1 d P
F8 F 0.136(5) 0.052(3) -0.821(2) 0.193(14) Uani 0.50 1 d P
F9 F -0.033(3) 0.085(3) -0.7998(18) 0.184(7) Uani 0.50 1 d P
F7A F 0.056(6) 0.171(4) -0.739(4) 0.251(19) Uani 0.50 1 d P
F8A F 0.2375(13) 0.144(3) -0.749(2) 0.176(5) Uani 0.50 1 d P
F9A F 0.055(7) 0.0270(18) -0.8288(15) 0.28(2) Uani 0.50 1 d P
C7 C 0.1074(8) 0.0457(4) -0.6621(4) 0.1007(19) Uani 1 1 d .
C8 C 0.1950(8) -0.0159(5) -0.6474(5) 0.113(2) Uani 1 1 d .
H8A H 0.2481 -0.0239 -0.6915 0.135 Uiso 1 1 calc R
C9 C 0.2082(6) -0.0659(4) -0.5717(4) 0.0924(17) Uani 1 1 d .
C10 C 0.3045(9) -0.1349(6) -0.5636(7) 0.121(2) Uani 1 1 d .
F10 F 0.2377(6) -0.2362(4) -0.5843(5) 0.191(2) Uani 1 1 d .
F11 F 0.3846(6) -0.1275(4) -0.6194(4) 0.186(2) Uani 1 1 d .
F12 F 0.3831(6) -0.1150(5) -0.4720(5) 0.183(2) Uani 1 1 d .
O4 O 0.1464(4) -0.0649(2) -0.5052(2) 0.0860(10) Uani 1 1 d .
O01 O 0.4476(4) 0.5129(2) -0.1632(2) 0.0800(9) Uani 1 1 d .
N1 N 0.3434(4) 0.5280(3) -0.2201(3) 0.0704(10) Uani 1 1 d .
C01 C 0.3411(5) 0.6380(3) -0.2307(3) 0.0747(13) Uani 1 1 d .
C02 C 0.3853(7) 0.7153(4) -0.1294(4) 0.1003(18) Uani 1 1 d .
H02A H 0.4805 0.7253 -0.0990 0.150 Uiso 1 1 calc R
H02B H 0.3312 0.6868 -0.0884 0.150 Uiso 1 1 calc R
H02C H 0.3724 0.7832 -0.1363 0.150 Uiso 1 1 calc R
C03 C 0.4421(7) 0.6709(4) -0.2871(5) 0.119(2) Uani 1 1 d .
H03A H 0.5334 0.6843 -0.2457 0.178 Uiso 1 1 calc R
H03B H 0.4333 0.7353 -0.3061 0.178 Uiso 1 1 calc R
H03C H 0.4248 0.6145 -0.3457 0.178 Uiso 1 1 calc R
C04 C 0.1906(7) 0.6142(4) -0.2883(4) 0.1006(18) Uani 1 1 d .
C05 C 0.0979(8) 0.6250(6) -0.2161(7) 0.151(3) Uani 1 1 d .
H05A H 0.0044 0.6096 -0.2544 0.226 Uiso 1 1 calc R
H05B H 0.1288 0.6969 -0.1743 0.226 Uiso 1 1 calc R
H05C H 0.1035 0.5750 -0.1754 0.226 Uiso 1 1 calc R
C06 C 0.1591(9) 0.6735(5) -0.3664(5) 0.166(4) Uani 1 1 d .
H06A H 0.2158 0.6665 -0.4107 0.249 Uiso 1 1 calc R
H06B H 0.1771 0.7482 -0.3350 0.249 Uiso 1 1 calc R
H06C H 0.0642 0.6437 -0.4035 0.249 Uiso 1 1 calc R
N2 N 0.1551(5) 0.4973(3) -0.3348(3) 0.1058(16) Uani 1 1 d .
O02 O 0.0427(6) 0.4463(3) -0.3990(4) 0.163(2) Uani 1 1 d .
C07 C 0.2437(5) 0.4517(4) -0.2880(4) 0.0789(14) Uani 1 1 d .
C08 C 0.2281(6) 0.3384(4) -0.3095(4) 0.0807(14) Uani 1 1 d .
C09 C 0.1241(6) 0.2561(4) -0.3821(4) 0.0904(16) Uani 1 1 d .
H09A H 0.0501 0.2664 -0.4250 0.109 Uiso 1 1 calc R
N3 N 0.1450(5) 0.1619(3) -0.3818(3) 0.0917(13) Uani 1 1 d .
N4 N 0.2610(5) 0.1821(3) -0.3074(3) 0.0854(12) Uani 1 1 d .
C041 C 0.3088(8) 0.0917(5) -0.2843(5) 0.142(3) Uani 1 1 d .
H04R H 0.2328 0.0399 -0.2742 0.170 Uiso 1 1 calc R
H04A H 0.3308 0.0568 -0.3425 0.170 Uiso 1 1 calc R
C042 C 0.4205(9) 0.1143(5) -0.2031(6) 0.127(2) Uani 1 1 d .
H04B H 0.4004 0.1516 -0.1451 0.153 Uiso 1 1 calc R
H04C H 0.4981 0.1634 -0.2142 0.153 Uiso 1 1 calc R
C043 C 0.4631(10) 0.0173(5) -0.1793(6) 0.150(3) Uani 1 1 d .
H04D H 0.3919 -0.0251 -0.1566 0.181 Uiso 1 1 calc R
H04E H 0.4668 -0.0270 -0.2407 0.181 Uiso 1 1 calc R
C044 C 0.5904(11) 0.0403(7) -0.1071(8) 0.185(4) Uani 1 1 d .
H04F H 0.6073 -0.0258 -0.0981 0.277 Uiso 1 1 calc R
H04G H 0.5874 0.0818 -0.0450 0.277 Uiso 1 1 calc R
H04H H 0.6626 0.0806 -0.1292 0.277 Uiso 1 1 calc R
C010 C 0.3132(6) 0.2878(4) -0.2628(4) 0.0839(15) Uani 1 1 d .
H01A H 0.3922 0.3205 -0.2101 0.101 Uiso 1 1 calc R
C1S C 0.7168 1.4984 -0.3576 0.247 Uiso 0.50 1 d P
H1SA H 0.7903 1.5619 -0.3496 0.371 Uiso 0.50 1 d P
H1SB H 0.6855 1.5038 -0.2986 0.371 Uiso 0.50 1 d P
H1SC H 0.7490 1.4364 -0.3681 0.371 Uiso 0.50 1 d P
C2S C 0.6023 1.4879 -0.4444 0.199 Uiso 0.50 1 d P
C3S C 0.5585 1.5509 -0.5051 0.131 Uiso 0.50 1 d P
H3SA H 0.6218 1.6161 -0.5071 0.157 Uiso 0.50 1 d P
C4S C 0.4230 1.5196 -0.5629 0.131 Uiso 0.50 1 d P
C6S C 0.3314 1.4253 -0.5600 0.148 Uiso 0.50 1 d P
H6SA H 0.2378 1.4036 -0.5999 0.178 Uiso 0.50 1 d P
C7S C 0.3752 1.3623 -0.4993 0.170 Uiso 0.50 1 d P
H7SA H 0.3119 1.2971 -0.4973 0.204 Uiso 0.50 1 d P
C8S C 0.5107 1.3936 -0.4415 0.151 Uiso 0.50 1 d P
H8SA H 0.5410 1.3501 -0.3995 0.182 Uiso 0.50 1 d P
C5S C 0.3961 1.5999 -0.6285 0.286 Uiso 0.50 1 d P
H5SA H 0.4786 1.6581 -0.6146 0.429 Uiso 0.50 1 d P
H5SB H 0.3687 1.5627 -0.6977 0.429 Uiso 0.50 1 d P
H5SC H 0.3245 1.6280 -0.6130 0.429 Uiso 0.50 1 d P
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 180.00(14) . 2_665
O2 Cu1 O1 91.24(13) . .
O2 Cu1 O1 88.76(13) 2_665 .
O2 Cu1 O1 88.76(13) . 2_665
O2 Cu1 O1 91.24(13) 2_665 2_665
O1 Cu1 O1 180.00(12) . 2_665
O2 Cu1 O01 81.63(12) . 2_665
O2 Cu1 O01 98.37(12) 2_665 2_665
O1 Cu1 O01 86.13(12) . 2_665
O1 Cu1 O01 93.87(12) 2_665 2_665
O2 Cu1 O01 98.37(12) . .
O2 Cu1 O01 81.63(12) 2_665 .
O1 Cu1 O01 93.87(12) . .
O1 Cu1 O01 86.13(12) 2_665 .
O01 Cu1 O01 180.00(15) 2_665 .
C2 O1 Cu1 124.4(3) . .
F2 C1 F1 113(2) . .
F2 C1 F3 117(2) . .
F1 C1 F3 86.5(19) . .
F2 C1 F3A 93(2) . .
F1 C1 F3A 108.3(17) . .
F3 C1 F3A 27.5(19) . .
F2 C1 F1A 100(2) . .
F1 C1 F1A 23(2) . .
F3 C1 F1A 109(2) . .
F3A C1 F1A 129.5(17) . .
F2 C1 F2A 2(3) . .
F1 C1 F2A 111.4(15) . .
F3 C1 F2A 118.3(17) . .
F3A C1 F2A 94.0(14) . .
F1A C1 F2A 98.1(18) . .
F2 C1 C2 113.3(18) . .
F1 C1 C2 115.6(11) . .
F3 C1 C2 108.6(14) . .
F3A C1 C2 111.6(10) . .
F1A C1 C2 107.7(13) . .
F2A C1 C2 113.7(12) . .
F1A F1 C1 97(4) . .
F1A F1 F3 146(5) . .
C1 F1 F3 48.3(13) . .
C1 F2 F3A 48.8(17) . .
F3A F3 C1 79(4) . .
F3A F3 F1 115(4) . .
C1 F3 F1 45.1(12) . .
F1 F1A C1 60(4) . .
F3 F3A C1 73(3) . .
F3 F3A F2 108(4) . .
C1 F3A F2 38.3(12) . .
O1 C2 C3 127.6(5) . .
O1 C2 C1 113.0(6) . .
C3 C2 C1 119.4(6) . .
C2 C3 C4 122.5(5) . .
O2 C4 C3 127.9(5) . .
O2 C4 C5 114.0(5) . .
C3 C4 C5 118.0(5) . .
F5 C5 F4 105.7(6) . .
F5 C5 F6 104.6(6) . .
F4 C5 F6 105.5(6) . .
F5 C5 C4 112.5(6) . .
F4 C5 C4 116.2(5) . .
F6 C5 C4 111.4(5) . .
C4 O2 Cu1 124.7(3) . .
O4 Cu2 O4 180.000(1) 2_554 .
O4 Cu2 O3 92.03(15) 2_554 2_554
O4 Cu2 O3 87.97(15) . 2_554
O4 Cu2 O3 87.97(15) 2_554 .
O4 Cu2 O3 92.03(15) . .
O3 Cu2 O3 180.00(16) 2_554 .
O4 Cu2 N3 94.58(15) 2_554 2_554
O4 Cu2 N3 85.42(15) . 2_554
O3 Cu2 N3 90.29(14) 2_554 2_554
O3 Cu2 N3 89.71(14) . 2_554
O4 Cu2 N3 85.42(15) 2_554 .
O4 Cu2 N3 94.58(15) . .
O3 Cu2 N3 89.72(14) 2_554 .
O3 Cu2 N3 90.28(14) . .
N3 Cu2 N3 179.998(2) 2_554 .
C7 O3 Cu2 123.0(4) . .
F8 C6 F9A 38(2) . .
F8 C6 F7 115.1(14) . .
F9A C6 F7 132.1(16) . .
F8 C6 F7A 131.1(17) . .
F9A C6 F7A 117(3) . .
F7 C6 F7A 40(2) . .
F8 C6 F8A 67.8(14) . .
F9A C6 F8A 106(2) . .
F7 C6 F8A 64.5(13) . .
F7A C6 F8A 104(2) . .
F8 C6 F9 98(2) . .
F9A C6 F9 64(3) . .
F7 C6 F9 94.3(19) . .
F7A C6 F9 58(2) . .
F8A C6 F9 141.9(12) . .
F8 C6 C7 118.4(11) . .
F9A C6 C7 110.3(13) . .
F7 C6 C7 117.1(12) . .
F7A C6 C7 109.8(13) . .
F8A C6 C7 109.1(10) . .
F9 C6 C7 108.7(11) . .
F7A F7 C6 69(2) . .
F7A F7 F8A 131(3) . .
C6 F7 F8A 62.5(13) . .
F9A F8 C6 72(3) . .
F9A F8 F8A 132(4) . .
C6 F8 F8A 61.2(13) . .
F7A F9 F9A 100(3) . .
F7A F9 C6 53.0(17) . .
F9A F9 C6 51.1(17) . .
F7 F7A C6 70(3) . .
F7 F7A F9 130(4) . .
C6 F7A F9 69(2) . .
C6 F8A F7 53.1(9) . .
C6 F8A F8 51.1(9) . .
F7 F8A F8 93.4(14) . .
F8 F9A C6 70(2) . .
F8 F9A F9 125(3) . .
C6 F9A F9 64.9(19) . .
O3 C7 C8 128.2(6) . .
O3 C7 C6 115.0(7) . .
C8 C7 C6 116.8(7) . .
C9 C8 C7 123.5(6) . .
O4 C9 C8 127.9(6) . .
O4 C9 C10 112.7(6) . .
C8 C9 C10 119.5(6) . .
F11 C10 F10 105.9(6) . .
F11 C10 F12 106.3(8) . .
F10 C10 F12 103.7(7) . .
F11 C10 C9 115.9(7) . .
F10 C10 C9 111.6(7) . .
F12 C10 C9 112.4(6) . .
C9 O4 Cu2 124.7(4) . .
N1 O01 Cu1 133.3(3) . .
O01 N1 C07 124.9(4) . .
O01 N1 C01 121.6(4) . .
C07 N1 C01 112.2(4) . .
C03 C01 N1 106.1(4) . .
C03 C01 C02 109.4(5) . .
N1 C01 C02 110.0(4) . .
C03 C01 C04 114.9(5) . .
N1 C01 C04 100.5(4) . .
C02 C01 C04 115.3(5) . .
N2 C04 C06 110.3(5) . .
N2 C04 C01 100.7(4) . .
C06 C04 C01 117.8(5) . .
N2 C04 C05 105.8(5) . .
C06 C04 C05 109.7(6) . .
C01 C04 C05 111.5(5) . .
O02 N2 C07 124.9(4) . .
O02 N2 C04 122.0(5) . .
C07 N2 C04 112.0(4) . .
N1 C07 N2 108.4(4) . .
N1 C07 C08 126.8(4) . .
N2 C07 C08 124.8(5) . .
C010 C08 C09 105.2(4) . .
C010 C08 C07 127.1(5) . .
C09 C08 C07 127.7(5) . .
N3 C09 C08 110.9(5) . .
C09 N3 N4 105.7(4) . .
C09 N3 Cu2 122.4(4) . .
N4 N3 Cu2 131.8(3) . .
C010 N4 N3 111.1(4) . .
C010 N4 C041 129.7(5) . .
N3 N4 C041 119.2(4) . .
C042 C041 N4 117.5(5) . .
C041 C042 C043 115.7(6) . .
C044 C043 C042 116.3(7) . .
N4 C010 C08 107.1(5) . .
C5S C1S C2S 70.0 2_684 .
C5S C1S C4S 62.0 2_684 2_684
C2S C1S C4S 10.9 . 2_684
C5S C1S C6S 111.0 2_684 2_684
C2S C1S C6S 41.4 . 2_684
C4S C1S C6S 49.0 2_684 2_684
C4S C2S C6S 130.7 2_684 2_684
C4S C2S C3S 100.8 2_684 .
C6S C2S C3S 57.0 2_684 .
C4S C2S C8S 39.7 2_684 .
C6S C2S C8S 170.4 2_684 .
C3S C2S C8S 120.0 . .
C4S C2S C1S 102.9 2_684 .
C6S C2S C1S 82.0 2_684 .
C3S C2S C1S 138.8 . .
C8S C2S C1S 99.6 . .
C4S C2S C3S 45.4 2_684 2_684
C6S C2S C3S 120.8 2_684 2_684
C3S C2S C3S 66.3 . 2_684
C8S C2S C3S 54.1 . 2_684
C1S C2S C3S 147.8 . 2_684
C4S C2S C5S 61.9 2_684 2_684
C6S C2S C5S 136.2 2_684 2_684
C3S C2S C5S 162.3 . 2_684
C8S C2S C5S 44.6 . 2_684
C1S C2S C5S 55.0 . 2_684
C3S C2S C5S 96.9 2_684 2_684
C7S C3S C6S 70.4 2_684 2_684
C7S C3S C8S 65.9 2_684 2_684
C6S C3S C8S 135.2 2_684 2_684
C7S C3S C2S 123.0 2_684 .
C6S C3S C2S 52.6 2_684 .
C8S C3S C2S 167.3 2_684 .
C7S C3S C4S 116.2 2_684 .
C6S C3S C4S 168.4 2_684 .
C8S C3S C4S 50.3 2_684 .
C2S C3S C4S 120.0 . .
C7S C3S C4S 130.3 2_684 2_684
C6S C3S C4S 60.8 2_684 2_684
C8S C3S C4S 155.6 2_684 2_684
C2S C3S C4S 11.7 . 2_684
C4S C3S C4S 110.5 . 2_684
C7S C3S C2S 120.8 2_684 2_684
C6S C3S C2S 159.4 2_684 2_684
C8S C3S C2S 55.5 2_684 2_684
C2S C3S C2S 113.7 . 2_684
C4S C3S C2S 9.0 . 2_684
C4S C3S C2S 103.4 2_684 2_684
C7S C3S C3S 163.5 2_684 2_684
C6S C3S C3S 113.0 2_684 2_684
C8S C3S C3S 106.2 2_684 2_684
C2S C3S C3S 62.6 . 2_684
C4S C3S C3S 57.8 . 2_684
C4S C3S C3S 52.7 2_684 2_684
C2S C3S C3S 51.0 2_684 2_684
C2S C4S C8S 130.7 2_684 2_684
C2S C4S C3S 125.6 2_684 .
C8S C4S C3S 63.8 2_684 .
C2S C4S C6S 39.7 2_684 .
C8S C4S C6S 170.4 2_684 .
C3S C4S C6S 120.0 . .
C2S C4S C3S 67.5 2_684 2_684
C8S C4S C3S 130.3 2_684 2_684
C3S C4S C3S 69.5 . 2_684
C6S C4S C3S 51.0 . 2_684
C2S C4S C5S 108.3 2_684 .
C8S C4S C5S 49.4 2_684 .
C3S C4S C5S 111.9 . .
C6S C4S C5S 128.1 . .
C3S C4S C5S 174.5 2_684 .
C2S C4S C1S 66.2 2_684 2_684
C8S C4S C1S 104.9 2_684 2_684
C3S C4S C1S 167.0 . 2_684
C6S C4S C1S 72.2 . 2_684
C3S C4S C1S 123.1 2_684 2_684
C5S C4S C1S 55.9 . 2_684
C2S C6S C3S 70.4 2_684 2_684
C2S C6S C7S 123.0 2_684 .
C3S C6S C7S 52.6 2_684 .
C2S C6S C4S 9.6 2_684 .
C3S C6S C4S 68.2 2_684 .
C7S C6S C4S 120.0 . .
C2S C6S C1S 56.6 2_684 2_684
C3S C6S C1S 126.8 2_684 2_684
C7S C6S C1S 175.7 . 2_684
C4S C6S C1S 58.8 . 2_684
C3S C7S C8S 63.8 2_684 .
C3S C7S C6S 57.0 2_684 .
C8S C7S C6S 120.0 . .
C4S C8S C5S 83.0 2_684 2_684
C4S C8S C3S 65.9 2_684 2_684
C5S C8S C3S 145.9 2_684 2_684
C4S C8S C7S 116.2 2_684 .
C5S C8S C7S 156.3 2_684 .
C3S C8S C7S 50.3 2_684 .
C4S C8S C2S 9.6 2_684 .
C5S C8S C2S 81.3 2_684 .
C3S C8S C2S 70.3 2_684 .
C7S C8S C2S 120.0 . .
C8S C5S C1S 109.1 2_684 2_684
C8S C5S C4S 47.6 2_684 .
C1S C5S C4S 62.0 2_684 .
C8S C5S C2S 54.1 2_684 2_684
C1S C5S C2S 55.0 2_684 2_684
C4S C5S C2S 9.9 . 2_684
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.962(3) .
Cu1 O2 1.962(3) 2_665
Cu1 O1 1.972(3) .
Cu1 O1 1.972(3) 2_665
Cu1 O01 2.311(3) 2_665
Cu1 O01 2.311(3) .
O1 C2 1.254(6) .
C1 F2 1.08(3) .
C1 F1 1.209(19) .
C1 F3 1.27(3) .
C1 F3A 1.307(19) .
C1 F1A 1.39(3) .
C1 F2A 1.48(2) .
C1 C2 1.517(8) .
F1 F1A 0.55(5) .
F1 F3 1.70(4) .
F2 F3A 1.73(4) .
F3 F3A 0.61(4) .
C2 C3 1.374(7) .
C3 C4 1.384(7) .
C4 O2 1.237(5) .
C4 C5 1.496(7) .
C5 F5 1.269(7) .
C5 F4 1.299(7) .
C5 F6 1.310(7) .
Cu2 O4 1.937(4) 2_554
Cu2 O4 1.937(4) .
Cu2 O3 2.001(3) 2_554
Cu2 O3 2.001(3) .
Cu2 N3 2.384(4) 2_554
Cu2 N3 2.384(4) .
O3 C7 1.238(7) .
C6 F8 1.211(19) .
C6 F9A 1.23(2) .
C6 F7 1.230(18) .
C6 F7A 1.22(2) .
C6 F8A 1.364(16) .
C6 F9 1.43(3) .
C6 C7 1.523(9) .
F7 F7A 0.84(4) .
F7 F8A 1.39(2) .
F8 F9A 0.80(5) .
F8 F8A 1.44(3) .
F9 F7A 1.30(5) .
F9 F9A 1.42(6) .
C7 C8 1.376(8) .
C8 C9 1.364(8) .
C9 O4 1.254(6) .
C9 C10 1.516(9) .
C10 F11 1.270(7) .
C10 F10 1.297(8) .
C10 F12 1.319(9) .
O01 N1 1.290(4) .
N1 C07 1.313(5) .
N1 C01 1.498(5) .
C01 C03 1.490(7) .
C01 C02 1.505(6) .
C01 C04 1.531(8) .
C04 N2 1.485(6) .
C04 C06 1.499(7) .
C04 C05 1.567(9) .
N2 O02 1.260(5) .
N2 C07 1.348(6) .
C07 C08 1.437(6) .
C08 C010 1.371(7) .
C08 C09 1.397(6) .
C09 N3 1.320(6) .
N3 N4 1.356(6) .
N4 C010 1.345(6) .
N4 C041 1.468(6) .
C041 C042 1.378(8) .
C042 C043 1.530(8) .
C043 C044 1.417(10) .
C1S C5S 1.4770 2_684
C1S C2S 1.4778 .
C1S C4S 1.5745 2_684
C1S C6S 1.7538 2_684
C2S C4S 0.3059 2_684
C2S C6S 1.1713 2_684
C2S C3S 1.3900 .
C2S C8S 1.3900 .
C2S C3S 1.5875 2_684
C2S C5S 1.6954 2_684
C3S C7S 1.1712 2_684
C3S C6S 1.2373 2_684
C3S C8S 1.3661 2_684
C3S C4S 1.3900 .
C3S C4S 1.4782 2_684
C3S C2S 1.5875 2_684
C3S C3S 1.6369 2_684
C4S C2S 0.3059 2_684
C4S C8S 1.1711 2_684
C4S C6S 1.3901 .
C4S C3S 1.4782 2_684
C4S C5S 1.5744 .
C4S C1S 1.5745 2_684
C6S C2S 1.1713 2_684
C6S C3S 1.2374 2_684
C6S C7S 1.3900 .
C6S C1S 1.7538 2_684
C7S C3S 1.1712 2_684
C7S C8S 1.3899 .
C8S C4S 1.1711 2_684
C8S C5S 1.2043 2_684
C8S C3S 1.3661 2_684
C5S C8S 1.2043 2_684
C5S C1S 1.4770 2_684
C5S C2S 1.6954 2_684
