#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:52:49 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239812 $
#$URL: svn://www.crystallography.net/cod/cif/4/35/02/4350254.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_4350254
loop_
_publ_author_name
'Rajadurai, Chandrasekar'
'Enkelmann, Volker'
'Ikorskii, Vladimir'
'Ovcharenko, Victor I.'
'Baumgarten, Martin'
_publ_section_title
;
 Metal-biradical chains from a high-spin ligand and
 bis(hexafluoroacetylacetonato)copper(II).
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9664
_journal_page_last               9669
_journal_paper_doi               10.1021/ic060197h
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C70 H42 Cu3.50 F42 N5 O18'
_chemical_formula_sum            'C70 H42 Cu3.5 F42 N5 O18'
_chemical_formula_weight         2261.45
_chemical_melting_point          150
_chemical_name_systematic
Poly[(3,5-Bis(4,4,5,5-tetramethyl-3-oxylimidazoline-1-oxide)phenylethynyl)pyridine)]bis(hexafluoroacetylacetonato)copper(II)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-04-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                107.1117(14)
_cell_angle_beta                 95.1078(12)
_cell_angle_gamma                94.2080(12)
_cell_formula_units_Z            4
_cell_length_a                   10.6191(4)
_cell_length_b                   19.6384(7)
_cell_length_c                   21.9416(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4331.9(3)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40178
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SORTAV (Blessing) 
;
_exptl_crystal_colour            ' blue green'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      1.734
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             2244.595
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.80
_refine_diff_density_min         -1.95
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         7876
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          16.147795
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 3.83 -4.20 1.90 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0490
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              24
_reflns_limit_k_min              -25
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                7876
_reflns_number_total             19121
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ic060197hsi20060303_111650.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_formula_sum        'C70 H42 Cu3.50 F42 N5 O18'
_cod_database_code               4350254
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_occupancy
_atom_site_adp_type
Cu1 Cu 0.9462(1) 0.91190(5) 0.10943(5) 0.0386 1.0000 Uani
F41 F 0.8197(7) 1.0607(3) -0.0062(3) 0.0832 1.0000 Uani
F42 F 0.6319(6) 1.0628(3) 0.0250(4) 0.1014 1.0000 Uani
F43 F 0.7961(5) 1.1157(2) 0.0909(3) 0.0567 1.0000 Uani
F44 F 0.5300(5) 0.8100(3) 0.0987(3) 0.0664 1.0000 Uani
F45 F 0.6014(5) 0.7531(3) 0.0137(3) 0.0835 1.0000 Uani
F46 F 0.4747(5) 0.8307(3) 0.0124(3) 0.0618 1.0000 Uani
F54 F 1.2810(6) 0.7328(3) 0.1068(3) 0.0795 1.0000 Uani
F55 F 1.1416(6) 0.7279(3) 0.1676(3) 0.0817 1.0000 Uani
F56 F 1.0895(7) 0.6975(3) 0.0659(3) 0.0875 1.0000 Uani
O41 O 0.8839(5) 0.9888(3) 0.0847(3) 0.0345 1.0000 Uani
O42 O 0.7852(6) 0.8531(3) 0.0810(3) 0.0417 1.0000 Uani
O51 O 1.1093(5) 0.9700(3) 0.1385(3) 0.0431 1.0000 Uani
O52 O 1.0177(5) 0.8270(3) 0.1119(3) 0.0370 1.0000 Uani
C41 C 0.7740(8) 0.9888(4) 0.0606(4) 0.0327 1.0000 Uani
C43 C 0.6872(8) 0.8735(4) 0.0612(4) 0.0364 1.0000 Uani
C44 C 0.7533(8) 1.0595(5) 0.0430(5) 0.0484 1.0000 Uani
C45 C 0.5720(7) 0.8164(5) 0.0456(5) 0.0373 1.0000 Uani
C51 C 1.2126(8) 0.9448(4) 0.1443(4) 0.0394 1.0000 Uani
C53 C 1.1303(9) 0.8199(4) 0.1172(4) 0.0412 1.0000 Uani
C54 C 1.3287(8) 1.0021(5) 0.1656(5) 0.0584 1.0000 Uani
C55 C 1.164(1) 0.7439(5) 0.1143(5) 0.0525 1.0000 Uani
C42 C 0.6722(8) 0.9375(4) 0.0487(4) 0.0354 1.0000 Uani
C52 C 1.2328(8) 0.8748(4) 0.1322(4) 0.0386 1.0000 Uani
H421 H 0.5912(8) 0.9462(4) 0.0322(4) 0.0450 1.0000 Uiso
H521 H 1.3172(8) 0.8623(4) 0.1362(4) 0.0451 1.0000 Uiso
F511 F 1.335(1) 1.0275(6) 0.2310(6) 0.0559 0.494(8) Uani
F521 F 1.3125(11) 1.0576(6) 0.1492(6) 0.0559 0.494(8) Uani
F531 F 1.4349(11) 0.9734(6) 0.1464(6) 0.0559 0.494(8) Uani
F512 F 1.339(1) 1.0344(6) 0.1158(6) 0.0559 0.506(8) Uani
F522 F 1.310(1) 1.0587(6) 0.2090(6) 0.0559 0.506(8) Uani
F532 F 1.4352(11) 0.9781(6) 0.1760(6) 0.0559 0.506(8) Uani
Cu2 Cu 0.94876(8) 0.32506(4) 0.21372(4) 0.0206 1.0000 Uani
F61 F 1.1620(4) 0.2434(2) 0.3648(2) 0.0416 1.0000 Uani
F62 F 1.3069(4) 0.3075(2) 0.3394(2) 0.0469 1.0000 Uani
F63 F 1.2965(5) 0.1926(3) 0.3043(2) 0.0462 1.0000 Uani
F64 F 1.2312(5) 0.1944(4) 0.0695(2) 0.0758 1.0000 Uani
F65 F 1.1204(8) 0.1011(3) 0.0751(3) 0.0986 1.0000 Uani
F66 F 1.0389(5) 0.1705(3) 0.0301(2) 0.0595 1.0000 Uani
F71 F 0.8151(4) 0.4016(3) 0.0464(2) 0.0580 1.0000 Uani
F72 F 0.6852(5) 0.4515(3) 0.1102(3) 0.0545 1.0000 Uani
F73 F 0.6222(4) 0.3568(3) 0.0323(2) 0.0501 1.0000 Uani
O61 O 1.0574(4) 0.2938(2) 0.2751(2) 0.0232 1.0000 Uani
O62 O 0.9947(5) 0.2495(2) 0.1405(2) 0.0252 1.0000 Uani
O71 O 0.8630(4) 0.3675(2) 0.1539(2) 0.0235 1.0000 Uani
O72 O 0.7700(5) 0.2605(3) 0.2138(3) 0.0292 1.0000 Uani
C61 C 1.1389(7) 0.2505(4) 0.2589(4) 0.0248 1.0000 Uani
C63 C 1.0833(7) 0.2129(4) 0.1434(3) 0.0254 1.0000 Uani
C64 C 1.2263(8) 0.2476(4) 0.3172(4) 0.0310 1.0000 Uani
C65 C 1.1185(9) 0.1688(4) 0.0793(4) 0.0371 1.0000 Uani
C71 C 0.7529(7) 0.3448(4) 0.1224(3) 0.0230 1.0000 Uani
C73 C 0.6784(7) 0.2565(4) 0.1731(4) 0.0292 1.0000 Uani
C74 C 0.7176(8) 0.3892(5) 0.0777(4) 0.0352 1.0000 Uani
C75 C 0.5630(7) 0.2063(4) 0.1772(4) 0.0395 1.0000 Uani
C62 C 1.1593(7) 0.2093(4) 0.1984(3) 0.0268 1.0000 Uani
C72 C 0.6652(7) 0.2926(4) 0.1270(4) 0.0284 1.0000 Uani
H621 H 1.2233(7) 0.1774(4) 0.1939(3) 0.0326 1.0000 Uiso
H721 H 0.5905(7) 0.2803(4) 0.0972(4) 0.0371 1.0000 Uiso
F741 F 0.5800(13) 0.1403(7) 0.1545(8) 0.0589 0.394(6) Uani
F751 F 0.4553(13) 0.2209(8) 0.1533(7) 0.0589 0.394(6) Uani
F761 F 0.5449(14) 0.2159(8) 0.2387(7) 0.0589 0.394(6) Uani
F742 F 0.5922(8) 0.1506(5) 0.1943(5) 0.0589 0.606(6) Uani
F752 F 0.4865(8) 0.1798(5) 0.1230(5) 0.0589 0.606(6) Uani
F762 F 0.4953(9) 0.2401(5) 0.2230(5) 0.0589 0.606(6) Uani
Cu3 Cu 1.52667(9) 0.63217(5) 0.28298(5) 0.0307 1.0000 Uani
F81 F 1.4795(8) 0.6982(4) 0.4976(3) 0.0999 1.0000 Uani
F82 F 1.6675(7) 0.6777(5) 0.5010(3) 0.1255 1.0000 Uani
F83 F 1.5254(8) 0.6017(4) 0.5115(3) 0.0995 1.0000 Uani
F84 F 1.4390(4) 0.3912(2) 0.2566(2) 0.0308 1.0000 Uani
F85 F 1.5523(5) 0.3943(2) 0.3438(2) 0.0461 1.0000 Uani
F86 F 1.6411(4) 0.4076(2) 0.2631(2) 0.0421 1.0000 Uani
F91 F 1.3837(5) 0.8372(3) 0.2499(3) 0.0680 1.0000 Uani
F92 F 1.5716(6) 0.8816(3) 0.2452(3) 0.0665 1.0000 Uani
F93 F 1.5163(5) 0.8727(2) 0.3347(2) 0.0509 1.0000 Uani
F94 F 1.6621(6) 0.6075(3) 0.0788(3) 0.0747 1.0000 Uani
F95 F 1.8254(6) 0.6122(3) 0.1433(3) 0.0648 1.0000 Uani
F96 F 1.7848(5) 0.7050(3) 0.1159(3) 0.0618 1.0000 Uani
O81 O 1.5334(5) 0.6560(3) 0.3764(2) 0.0337 1.0000 Uani
O82 O 1.5320(5) 0.5313(2) 0.2735(2) 0.0293 1.0000 Uani
O91 O 1.5069(5) 0.7306(3) 0.2928(2) 0.0328 1.0000 Uani
O92 O 1.6243(5) 0.6210(3) 0.2092(2) 0.0306 1.0000 Uani
C81 C 1.5394(7) 0.6127(4) 0.4078(4) 0.0304 1.0000 Uani
C83 C 1.5394(6) 0.5048(4) 0.3187(4) 0.0211 1.0000 Uani
C84 C 1.5528(12) 0.6477(6) 0.4809(5) 0.0614 1.0000 Uani
C85 C 1.5420(7) 0.4242(4) 0.2968(4) 0.0276 1.0000 Uani
C91 C 1.5473(8) 0.7637(4) 0.2557(4) 0.0327 1.0000 Uani
C93 C 1.6517(7) 0.6709(4) 0.1867(4) 0.0318 1.0000 Uani
C94 C 1.5056(9) 0.8407(5) 0.2725(5) 0.0470 1.0000 Uani
C95 C 1.733(1) 0.6496(5) 0.1300(4) 0.0463 1.0000 Uani
C82 C 1.5437(7) 0.5383(4) 0.3844(4) 0.0314 1.0000 Uani
C92 C 1.6190(8) 0.7408(4) 0.2059(4) 0.0368 1.0000 Uani
H821 H 1.5487(7) 0.5110(4) 0.4136(4) 0.0393 1.0000 Uiso
H921 H 1.6483(8) 0.7733(4) 0.1843(4) 0.0432 1.0000 Uiso
Cu4 Cu 1.0000 1.0000 0.5000 0.0348 1.0000 Uani
F101 F 1.2873(7) 1.1310(5) 0.4206(4) 0.1266 1.0000 Uani
F102 F 1.3732(7) 1.1323(4) 0.5082(4) 0.1119 1.0000 Uani
F103 F 1.4307(8) 1.0655(4) 0.4264(5) 0.1571 1.0000 Uani
F104 F 1.1279(6) 0.7810(3) 0.4264(3) 0.0826 1.0000 Uani
F105 F 1.2274(7) 0.8074(3) 0.3572(3) 0.0941 1.0000 Uani
F106 F 1.3193(6) 0.8262(3) 0.4516(4) 0.1039 1.0000 Uani
O101 O 1.1315(5) 1.0546(3) 0.4723(3) 0.0422 1.0000 Uani
O102 O 1.0625(5) 0.9094(3) 0.4561(3) 0.0395 1.0000 Uani
C101 C 1.2314(9) 1.0293(5) 0.4516(4) 0.0478 1.0000 Uani
C103 C 1.1716(9) 0.9043(5) 0.4378(4) 0.0418 1.0000 Uani
C104 C 1.3314(11) 1.0895(7) 0.4497(7) 0.0681 1.0000 Uani
C105 C 1.213(1) 0.8287(6) 0.4179(5) 0.0548 1.0000 Uani
C102 C 1.2576(9) 0.9588(5) 0.4344(5) 0.0527 1.0000 Uani
H1021 H 1.3375(9) 0.9478(5) 0.4198(5) 0.0588 1.0000 Uiso
O11 O 1.1529(5) 0.3807(3) 0.1933(2) 0.0313 1.0000 Uani
O12 O 1.3365(5) 0.6099(3) 0.2225(2) 0.0294 1.0000 Uani
N11 N 1.2002(5) 0.4368(3) 0.1826(3) 0.0234 1.0000 Uani
N12 N 1.2837(5) 0.5448(3) 0.1957(3) 0.0232 1.0000 Uani
C22 C 1.1554(7) 0.5596(4) 0.5435(4) 0.0273 1.0000 Uani
C23 C 1.1763(6) 0.5601(4) 0.4909(4) 0.0267 1.0000 Uani
C24 C 1.1975(6) 0.5488(4) 0.4258(3) 0.0266 1.0000 Uani
C27 C 1.2273(6) 0.5183(4) 0.2955(3) 0.0204 1.0000 Uani
C30 C 1.2374(6) 0.5006(4) 0.2271(3) 0.0231 1.0000 Uani
C31 C 1.2387(7) 0.4343(4) 0.1175(3) 0.0291 1.0000 Uani
C32 C 1.2545(8) 0.5146(4) 0.1249(4) 0.0326 1.0000 Uani
C25 C 1.2054(6) 0.6034(4) 0.3970(3) 0.0259 1.0000 Uani
C26 C 1.2214(7) 0.5897(4) 0.3335(4) 0.0256 1.0000 Uani
C28 C 1.2226(6) 0.4637(4) 0.3252(3) 0.0238 1.0000 Uani
C29 C 1.2078(6) 0.4796(4) 0.3883(3) 0.0198 1.0000 Uani
H251 H 1.1993(6) 0.6513(4) 0.4222(3) 0.0312 1.0000 Uiso
H261 H 1.2286(7) 0.6273(4) 0.3146(4) 0.0301 1.0000 Uiso
H281 H 1.2311(6) 0.4158(4) 0.3007(3) 0.0240 1.0000 Uiso
H291 H 1.2026(6) 0.4421(4) 0.4075(3) 0.0261 1.0000 Uiso
C33 C 1.3651(7) 0.4004(4) 0.1130(4) 0.0360 1.0000 Uani
H331 H 1.3948(7) 0.3980(4) 0.0729(4) 0.0421 1.0000 Uiso
H332 H 1.4269(7) 0.4283(4) 0.1469(4) 0.0421 1.0000 Uiso
H333 H 1.3510(7) 0.3535(4) 0.1165(4) 0.0421 1.0000 Uiso
C34 C 1.1402(7) 0.3882(4) 0.0654(4) 0.0342 1.0000 Uani
H341 H 1.1632(7) 0.3868(4) 0.0242(4) 0.0401 1.0000 Uiso
H342 H 1.1331(7) 0.3411(4) 0.0690(4) 0.0401 1.0000 Uiso
H343 H 1.0610(7) 0.4074(4) 0.0709(4) 0.0401 1.0000 Uiso
C35 C 1.1280(9) 0.5418(5) 0.1076(4) 0.0526 1.0000 Uani
H351 H 1.1041(9) 0.5242(5) 0.0626(4) 0.0558 1.0000 Uiso
H352 H 1.1382(9) 0.5927(5) 0.1208(4) 0.0558 1.0000 Uiso
H353 H 1.0638(9) 0.5256(5) 0.1292(4) 0.0558 1.0000 Uiso
C36 C 1.3617(9) 0.5407(5) 0.0919(4) 0.0515 1.0000 Uani
H361 H 1.3428(9) 0.5216(5) 0.0466(4) 0.0615 1.0000 Uiso
H362 H 1.3699(9) 0.5915(5) 0.1038(4) 0.0615 1.0000 Uiso
H363 H 1.4390(9) 0.5250(5) 0.1052(4) 0.0615 1.0000 Uiso
O1 O 0.8817(6) 0.9275(3) 0.2021(4) 0.0793 1.0000 Uani
O2 O 0.8330(6) 1.0031(3) 0.4227(3) 0.0469 1.0000 Uani
N1 N 0.8724(6) 0.9708(3) 0.2641(3) 0.0357 1.0000 Uani
N2 N 0.8460(7) 1.0031(3) 0.3648(3) 0.0427 1.0000 Uani
N3 N 0.9164(5) 0.4075(3) 0.2874(3) 0.0249 1.0000 Uani
C1 C 0.8896(6) 0.5321(4) 0.3323(4) 0.0256 1.0000 Uani
C2 C 0.8864(7) 0.6008(4) 0.3258(4) 0.0270 1.0000 Uani
C3 C 0.8807(7) 0.6605(4) 0.3236(4) 0.0326 1.0000 Uani
C4 C 0.8758(7) 0.7325(4) 0.3209(4) 0.0340 1.0000 Uani
C7 C 0.8660(7) 0.8731(4) 0.3173(4) 0.0289 1.0000 Uani
C10 C 0.8610(7) 0.9462(4) 0.3152(4) 0.0315 1.0000 Uani
C11 C 0.8255(9) 1.0690(4) 0.3461(4) 0.0414 1.0000 Uani
C12 C 0.885(1) 1.0489(5) 0.2827(4) 0.0537 1.0000 Uani
C18 C 0.8693(6) 0.4527(4) 0.3969(3) 0.0272 1.0000 Uani
C5 C 0.9397(8) 0.7565(4) 0.2762(4) 0.0408 1.0000 Uani
C6 C 0.9329(8) 0.8252(4) 0.2739(4) 0.0426 1.0000 Uani
C8 C 0.8057(7) 0.8500(4) 0.3613(4) 0.0330 1.0000 Uani
C9 C 0.8095(7) 0.7803(4) 0.3635(4) 0.0321 1.0000 Uani
C17 C 0.8670(6) 0.5206(4) 0.3911(3) 0.0241 1.0000 Uani
C19 C 0.8934(6) 0.3961(4) 0.3440(3) 0.0212 1.0000 Uani
C20 C 0.9123(6) 0.4736(3) 0.2828(3) 0.0228 1.0000 Uani
H51 H 0.9872(8) 0.7249(4) 0.2478(4) 0.0506 1.0000 Uiso
H61 H 0.9746(8) 0.8407(4) 0.2430(4) 0.0504 1.0000 Uiso
H81 H 0.7606(7) 0.8817(4) 0.3909(4) 0.0426 1.0000 Uiso
H91 H 0.7664(7) 0.7648(4) 0.3940(4) 0.0361 1.0000 Uiso
H171 H 0.8502(6) 0.5593(4) 0.4262(3) 0.0270 1.0000 Uiso
H191 H 0.8941(6) 0.3489(4) 0.3472(3) 0.0253 1.0000 Uiso
H201 H 0.9257(6) 0.4811(3) 0.2429(3) 0.0249 1.0000 Uiso
C13 C 0.8973(11) 1.1348(4) 0.3967(4) 0.0630 1.0000 Uani
H131 H 0.8856(11) 1.1764(4) 0.3839(4) 0.0757 1.0000 Uiso
H132 H 0.9853(11) 1.1290(4) 0.4011(4) 0.0757 1.0000 Uiso
H133 H 0.8648(11) 1.1398(4) 0.4366(4) 0.0757 1.0000 Uiso
C14 C 0.6893(11) 1.0752(7) 0.3375(7) 0.0902 1.0000 Uani
H141 H 0.6724(11) 1.1165(7) 0.3254(7) 0.1058 1.0000 Uiso
H142 H 0.6570(11) 1.0780(7) 0.3771(7) 0.1058 1.0000 Uiso
H143 H 0.6494(11) 1.0336(7) 0.3053(7) 0.1058 1.0000 Uiso
C15 C 1.0366(12) 1.0695(6) 0.2941(6) 0.0886 1.0000 Uani
H151 H 1.0543(12) 1.1201(6) 0.3069(6) 0.0947 1.0000 Uiso
H152 H 1.0728(12) 1.0490(6) 0.2557(6) 0.0947 1.0000 Uiso
H153 H 1.0720(12) 1.0517(6) 0.3270(6) 0.0947 1.0000 Uiso
C16 C 0.8393(15) 1.0778(6) 0.2314(5) 0.1120 1.0000 Uani
H161 H 0.8522(15) 1.1287(6) 0.2455(5) 0.0934 1.0000 Uiso
H162 H 0.8811(15) 1.0600(6) 0.1942(5) 0.0934 1.0000 Uiso
H163 H 0.7509(15) 1.0627(6) 0.2213(5) 0.0934 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cu  ' 0.2630 1.2660 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 International_Tables_Vol_IV_Table_2.2B
'F   ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O41 . Cu1 O42 . 92.7(2) yes
O41 . Cu1 O51 . 88.2(2) yes
O42 . Cu1 O51 . 179.2(2) yes
O41 . Cu1 O52 . 165.2(2) yes
O42 . Cu1 O52 . 86.7(2) yes
O51 . Cu1 O52 . 92.5(2) yes
O41 . Cu1 O1 . 102.3(2) yes
O42 . Cu1 O1 . 82.5(2) yes
O51 . Cu1 O1 . 97.4(2) yes
O52 . Cu1 O1 . 92.3(2) yes
Cu1 . O41 C41 . 124.8(5) yes
Cu1 . O42 C43 . 124.6(5) yes
Cu1 . O51 C51 . 123.9(5) yes
Cu1 . O52 C53 . 126.0(5) yes
O41 . C41 C44 . 112.5(7) yes
O41 . C41 C42 . 129.4(8) yes
C44 . C41 C42 . 118.1(7) yes
O42 . C43 C45 . 113.1(7) yes
O42 . C43 C42 . 128.2(8) yes
C45 . C43 C42 . 118.6(7) yes
F41 . C44 F42 . 108.2(8) yes
F41 . C44 F43 . 107.5(7) yes
F42 . C44 F43 . 109.8(8) yes
F41 . C44 C41 . 108.4(7) yes
F42 . C44 C41 . 111.8(7) yes
F43 . C44 C41 . 111.0(7) yes
F44 . C45 F45 . 106.7(7) yes
F44 . C45 F46 . 105.8(7) yes
F45 . C45 F46 . 107.5(7) yes
F44 . C45 C43 . 110.9(7) yes
F45 . C45 C43 . 111.6(7) yes
F46 . C45 C43 . 113.9(7) yes
O51 . C51 C54 . 113.7(7) yes
O51 . C51 C52 . 127.7(8) yes
C54 . C51 C52 . 118.5(7) yes
O52 . C53 C55 . 115.7(8) yes
O52 . C53 C52 . 126.9(8) yes
C55 . C53 C52 . 117.0(8) yes
C51 . C54 F511 . 105.3(9) yes
C51 . C54 F521 . 113.5(8) yes
F511 . C54 F521 . 102.3(9) yes
C51 . C54 F531 . 110.7(9) yes
F511 . C54 F531 . 112.2(9) yes
F521 . C54 F531 . 112.5(11) yes
C51 . C54 F512 . 107.5(8) yes
F511 . C54 F512 . 134.6(10) yes
F521 . C54 F512 . 35.1(6) yes
F531 . C54 F512 . 84.3(9) yes
C51 . C54 F522 . 114.3(9) yes
F511 . C54 F522 . 40.7(6) yes
F521 . C54 F522 . 62.1(8) yes
F531 . C54 F522 . 132.4(10) yes
F512 . C54 F522 . 96.4(9) yes
C51 . C54 F532 . 115.0(9) yes
F511 . C54 F532 . 85.2(9) yes
F521 . C54 F532 . 126.7(11) yes
F531 . C54 F532 . 27.6(6) yes
F512 . C54 F532 . 107.8(10) yes
F522 . C54 F532 . 113.7(10) yes
F54 . C55 F55 . 105.5(8) yes
F54 . C55 F56 . 108.4(8) yes
F55 . C55 F56 . 107.4(8) yes
F54 . C55 C53 . 115.3(8) yes
F55 . C55 C53 . 111.8(8) yes
F56 . C55 C53 . 108.1(8) yes
C41 . C42 C43 . 120.0(8) yes
C41 . C42 H421 . 120.0(5) no
C43 . C42 H421 . 120.0(5) no
C51 . C52 C53 . 121.6(8) yes
C51 . C52 H521 . 119.6(5) no
C53 . C52 H521 . 118.8(5) no
C54 . F511 F522 . 64.1(10) yes
C54 . F521 F512 . 83.1(13) yes
C54 . F521 F522 . 59.4(8) yes
F512 . F521 F522 . 140.4(17) yes
C54 . F531 F532 . 70.9(18) yes
C54 . F512 F521 . 61.7(12) yes
C54 . F522 F511 . 75.1(11) yes
C54 . F522 F521 . 58.5(8) yes
F511 . F522 F521 . 132.6(15) yes
C54 . F532 F531 . 81.5(19) yes
O61 . Cu2 O62 . 92.10(19) yes
O61 . Cu2 O71 . 170.9(2) yes
O62 . Cu2 O71 . 89.26(19) yes
O61 . Cu2 O72 . 98.8(2) yes
O62 . Cu2 O72 . 91.07(19) yes
O71 . Cu2 O72 . 90.18(19) yes
O61 . Cu2 O11 . 84.07(18) yes
O62 . Cu2 O11 . 78.16(18) yes
O71 . Cu2 O11 . 87.44(18) yes
O72 . Cu2 O11 . 168.99(18) yes
O61 . Cu2 N3 . 87.6(2) yes
O62 . Cu2 N3 . 174.7(2) yes
O71 . Cu2 N3 . 90.2(2) yes
O72 . Cu2 N3 . 94.2(2) yes
O11 . Cu2 N3 . 96.5(2) yes
Cu2 . O61 C61 . 123.5(5) yes
Cu2 . O62 C63 . 124.4(5) yes
Cu2 . O71 C71 . 125.5(4) yes
Cu2 . O72 C73 . 119.7(5) yes
O61 . C61 C64 . 111.5(6) yes
O61 . C61 C62 . 129.4(7) yes
C64 . C61 C62 . 119.0(6) yes
O62 . C63 C65 . 115.3(7) yes
O62 . C63 C62 . 128.5(7) yes
C65 . C63 C62 . 116.1(7) yes
F61 . C64 F62 . 106.7(6) yes
F61 . C64 F63 . 107.4(6) yes
F62 . C64 F63 . 107.1(6) yes
F61 . C64 C61 . 111.8(6) yes
F62 . C64 C61 . 110.1(6) yes
F63 . C64 C61 . 113.4(6) yes
F64 . C65 F65 . 109.2(7) yes
F64 . C65 F66 . 105.8(7) yes
F65 . C65 F66 . 105.8(7) yes
F64 . C65 C63 . 110.1(6) yes
F65 . C65 C63 . 112.5(7) yes
F66 . C65 C63 . 113.2(7) yes
O71 . C71 C74 . 111.3(6) yes
O71 . C71 C72 . 129.5(7) yes
C74 . C71 C72 . 119.0(6) yes
O72 . C73 C75 . 113.5(7) yes
O72 . C73 C72 . 129.3(7) yes
C75 . C73 C72 . 117.2(7) yes
F71 . C74 F72 . 107.4(7) yes
F71 . C74 F73 . 105.7(7) yes
F72 . C74 F73 . 107.9(6) yes
F71 . C74 C71 . 111.5(6) yes
F72 . C74 C71 . 111.0(7) yes
F73 . C74 C71 . 113.0(6) yes
C73 . C75 F741 . 112.2(9) yes
C73 . C75 F751 . 113.7(9) yes
F741 . C75 F751 . 112.3(10) yes
C73 . C75 F761 . 110.1(8) yes
F741 . C75 F761 . 105.5(11) yes
F751 . C75 F761 . 102.2(11) yes
C73 . C75 F742 . 114.5(7) yes
F741 . C75 F742 . 37.5(7) yes
F751 . C75 F742 . 130.8(10) yes
F761 . C75 F742 . 69.8(9) yes
C73 . C75 F752 . 114.4(8) yes
F741 . C75 F752 . 72.7(9) yes
F751 . C75 F752 . 44.0(7) yes
F761 . C75 F752 . 132.4(10) yes
F742 . C75 F752 . 105.1(8) yes
C73 . C75 F762 . 110.3(7) yes
F741 . C75 F762 . 131.8(10) yes
F751 . C75 F762 . 68.2(8) yes
F761 . C75 F762 . 37.1(6) yes
F742 . C75 F762 . 103.2(9) yes
F752 . C75 F762 . 108.7(8) yes
C61 . C62 C63 . 120.4(7) yes
C61 . C62 H621 . 119.7(4) no
C63 . C62 H621 . 119.9(4) no
C71 . C72 C73 . 124.1(7) yes
C71 . C72 H721 . 117.9(4) no
C73 . C72 H721 . 118.0(4) no
C75 . F741 F742 . 73.1(13) yes
C75 . F741 F752 . 55.0(7) yes
F742 . F741 F752 . 120.0(16) yes
C75 . F751 F752 . 69.1(11) yes
C75 . F751 F762 . 56.9(7) yes
F752 . F751 F762 . 121.1(14) yes
C75 . F761 F742 . 54.0(7) yes
C75 . F761 F762 . 70.9(12) yes
F742 . F761 F762 . 119.3(16) yes
C75 . F742 F741 . 69.4(13) yes
C75 . F742 F761 . 56.2(7) yes
F741 . F742 F761 . 122.7(16) yes
C75 . F752 F741 . 52.3(7) yes
C75 . F752 F751 . 66.9(10) yes
F741 . F752 F751 . 114.2(13) yes
C75 . F762 F751 . 54.9(7) yes
C75 . F762 F761 . 72.0(12) yes
F751 . F762 F761 . 121.8(15) yes
O81 . Cu3 O82 . 91.9(2) yes
O81 . Cu3 O91 . 87.4(2) yes
O82 . Cu3 O91 . 175.3(2) yes
O81 . Cu3 O92 . 146.4(2) yes
O82 . Cu3 O92 . 89.3(2) yes
O91 . Cu3 O92 . 93.9(2) yes
O81 . Cu3 O12 . 119.5(2) yes
O82 . Cu3 O12 . 91.26(19) yes
O91 . Cu3 O12 . 85.1(2) yes
O92 . Cu3 O12 . 94.05(19) yes
Cu3 . O81 C81 . 125.8(5) yes
Cu3 . O82 C83 . 125.0(5) yes
Cu3 . O91 C91 . 123.6(5) yes
Cu3 . O92 C93 . 123.1(5) yes
O81 . C81 C84 . 114.1(7) yes
O81 . C81 C82 . 127.8(7) yes
C84 . C81 C82 . 118.0(8) yes
O82 . C83 C85 . 113.3(6) yes
O82 . C83 C82 . 129.4(7) yes
C85 . C83 C82 . 117.3(6) yes
F81 . C84 F82 . 105.9(9) yes
F81 . C84 F83 . 107.1(10) yes
F82 . C84 F83 . 109.2(10) yes
F81 . C84 C81 . 112.2(9) yes
F82 . C84 C81 . 109.8(9) yes
F83 . C84 C81 . 112.4(8) yes
F84 . C85 F85 . 107.7(6) yes
F84 . C85 F86 . 105.5(6) yes
F85 . C85 F86 . 107.1(6) yes
F84 . C85 C83 . 111.7(6) yes
F85 . C85 C83 . 114.9(6) yes
F86 . C85 C83 . 109.5(6) yes
O91 . C91 C94 . 111.2(7) yes
O91 . C91 C92 . 129.3(7) yes
C94 . C91 C92 . 119.6(7) yes
O92 . C93 C95 . 113.5(7) yes
O92 . C93 C92 . 128.5(7) yes
C95 . C93 C92 . 118.0(7) yes
F91 . C94 F92 . 107.0(8) yes
F91 . C94 F93 . 107.4(8) yes
F92 . C94 F93 . 108.7(7) yes
F91 . C94 C91 . 109.1(7) yes
F92 . C94 C91 . 111.6(8) yes
F93 . C94 C91 . 112.7(7) yes
F94 . C95 F95 . 106.5(8) yes
F94 . C95 F96 . 108.7(7) yes
F95 . C95 F96 . 108.1(8) yes
F94 . C95 C93 . 109.8(7) yes
F95 . C95 C93 . 110.5(7) yes
F96 . C95 C93 . 113.1(7) yes
C81 . C82 C83 . 120.1(7) yes
C81 . C82 H821 . 119.7(5) no
C83 . C82 H821 . 120.2(4) no
C91 . C92 C93 . 121.4(7) yes
C91 . C92 H921 . 119.7(4) no
C93 . C92 H921 . 118.9(5) no
O101 . Cu4 O101 2_776 179.994 yes
O101 . Cu4 O102 . 91.9(2) yes
O101 2_776 Cu4 O102 . 88.1(2) yes
O101 . Cu4 O102 2_776 88.1(2) yes
O101 2_776 Cu4 O102 2_776 91.9(2) yes
O102 . Cu4 O102 2_776 179.994 yes
O101 . Cu4 O2 . 97.3(2) yes
O101 2_776 Cu4 O2 . 82.7(2) yes
O102 . Cu4 O2 . 100.1(2) yes
O102 2_776 Cu4 O2 . 79.9(2) yes
O101 . Cu4 O2 2_776 82.7(2) yes
O101 2_776 Cu4 O2 2_776 97.3(2) yes
O102 . Cu4 O2 2_776 79.9(2) yes
O102 2_776 Cu4 O2 2_776 100.1(2) yes
O2 . Cu4 O2 2_776 179.995 yes
Cu4 . O101 C101 . 123.4(5) yes
Cu4 . O102 C103 . 123.9(5) yes
O101 . C101 C104 . 111.1(9) yes
O101 . C101 C102 . 128.1(8) yes
C104 . C101 C102 . 120.8(9) yes
O102 . C103 C105 . 115.5(8) yes
O102 . C103 C102 . 127.7(8) yes
C105 . C103 C102 . 116.8(8) yes
F101 . C104 F102 . 104.2(11) yes
F101 . C104 F103 . 110.2(11) yes
F102 . C104 F103 . 104.7(11) yes
F101 . C104 C101 . 112.9(10) yes
F102 . C104 C101 . 111.6(9) yes
F103 . C104 C101 . 112.6(10) yes
F104 . C105 F105 . 105.8(9) yes
F104 . C105 F106 . 107.4(9) yes
F105 . C105 F106 . 109.1(9) yes
F104 . C105 C103 . 112.4(8) yes
F105 . C105 C103 . 111.3(9) yes
F106 . C105 C103 . 110.6(8) yes
C101 . C102 C103 . 121.9(8) yes
C101 . C102 H1021 . 118.7(5) no
C103 . C102 H1021 . 119.3(5) no
Cu2 . O11 N11 . 141.3(4) yes
Cu3 . O12 N12 . 121.2(4) yes
O11 . N11 C30 . 126.0(6) yes
O11 . N11 C31 . 121.0(6) yes
C30 . N11 C31 . 112.4(6) yes
O12 . N12 C30 . 125.4(6) yes
O12 . N12 C32 . 121.7(5) yes
C30 . N12 C32 . 112.6(6) yes
C23 . C22 C18 2_766 171.2(8) yes
C22 . C23 C24 . 171.0(8) yes
C23 . C24 C25 . 123.6(7) yes
C23 . C24 C29 . 118.3(7) yes
C25 . C24 C29 . 118.1(6) yes
C30 . C27 C26 . 121.4(6) yes
C30 . C27 C28 . 119.9(6) yes
C26 . C27 C28 . 118.7(6) yes
N11 . C30 N12 . 106.8(6) yes
N11 . C30 C27 . 126.3(6) yes
N12 . C30 C27 . 126.8(6) yes
N11 . C31 C32 . 99.8(6) yes
N11 . C31 C33 . 106.1(6) yes
C32 . C31 C33 . 113.1(6) yes
N11 . C31 C34 . 110.3(6) yes
C32 . C31 C34 . 117.1(7) yes
C33 . C31 C34 . 109.5(6) yes
N12 . C32 C31 . 100.6(6) yes
N12 . C32 C35 . 105.8(6) yes
C31 . C32 C35 . 111.9(7) yes
N12 . C32 C36 . 109.8(6) yes
C31 . C32 C36 . 116.5(7) yes
C35 . C32 C36 . 111.2(7) yes
C24 . C25 C26 . 121.7(6) yes
C24 . C25 H251 . 119.1(4) no
C26 . C25 H251 . 119.3(4) no
C27 . C26 C25 . 119.4(6) yes
C27 . C26 H261 . 119.7(4) no
C25 . C26 H261 . 121.0(4) no
C27 . C28 C29 . 120.0(6) yes
C27 . C28 H281 . 119.5(4) no
C29 . C28 H281 . 120.5(4) no
C24 . C29 C28 . 122.1(7) yes
C24 . C29 H291 . 118.7(4) no
C28 . C29 H291 . 119.2(4) no
C31 . C33 H331 . 109.9(4) no
C31 . C33 H332 . 110.0(4) no
H331 . C33 H332 . 109.476 no
C31 . C33 H333 . 108.5(4) no
H331 . C33 H333 . 109.475 no
H332 . C33 H333 . 109.475 no
C31 . C34 H341 . 110.9(4) no
C31 . C34 H342 . 108.8(4) no
H341 . C34 H342 . 109.476 no
C31 . C34 H343 . 108.7(4) no
H341 . C34 H343 . 109.476 no
H342 . C34 H343 . 109.475 no
C32 . C35 H351 . 109.8(4) no
C32 . C35 H352 . 109.1(5) no
H351 . C35 H352 . 109.476 no
C32 . C35 H353 . 109.5(5) no
H351 . C35 H353 . 109.475 no
H352 . C35 H353 . 109.477 no
C32 . C36 H361 . 109.9(4) no
C32 . C36 H362 . 109.5(4) no
H361 . C36 H362 . 109.477 no
C32 . C36 H363 . 109.0(5) no
H361 . C36 H363 . 109.475 no
H362 . C36 H363 . 109.476 no
Cu1 . O1 N1 . 150.7(5) yes
Cu4 . O2 N2 . 125.1(5) yes
O1 . N1 C10 . 124.3(6) yes
O1 . N1 C12 . 123.5(7) yes
C10 . N1 C12 . 111.9(6) yes
O2 . N2 C10 . 126.7(7) yes
O2 . N2 C11 . 119.2(6) yes
C10 . N2 C11 . 113.6(7) yes
Cu2 . N3 C19 . 119.5(4) yes
Cu2 . N3 C20 . 122.2(5) yes
C19 . N3 C20 . 118.3(6) yes
C2 . C1 C17 . 119.6(7) yes
C2 . C1 C20 . 122.8(7) yes
C17 . C1 C20 . 117.6(6) yes
C1 . C2 C3 . 176.2(8) yes
C2 . C3 C4 . 179.2(8) yes
C3 . C4 C5 . 120.7(7) yes
C3 . C4 C9 . 120.4(7) yes
C5 . C4 C9 . 118.9(7) yes
C10 . C7 C6 . 120.4(7) yes
C10 . C7 C8 . 120.5(7) yes
C6 . C7 C8 . 119.2(7) yes
N1 . C10 N2 . 106.6(7) yes
N1 . C10 C7 . 127.6(7) yes
N2 . C10 C7 . 125.8(7) yes
N2 . C11 C12 . 98.3(6) yes
N2 . C11 C13 . 110.0(7) yes
C12 . C11 C13 . 113.0(8) yes
N2 . C11 C14 . 109.2(8) yes
C12 . C11 C14 . 113.4(9) yes
C13 . C11 C14 . 112.0(9) yes
N1 . C12 C11 . 102.5(7) yes
N1 . C12 C15 . 103.1(8) yes
C11 . C12 C15 . 111.8(7) yes
N1 . C12 C16 . 113.8(8) yes
C11 . C12 C16 . 119.1(9) yes
C15 . C12 C16 . 105.4(10) yes
C22 2_766 C18 C17 . 119.6(6) yes
C22 2_766 C18 C19 . 121.0(7) yes
C17 . C18 C19 . 119.4(7) yes
C4 . C5 C6 . 120.0(8) yes
C4 . C5 H51 . 119.7(5) no
C6 . C5 H51 . 120.3(5) no
C7 . C6 C5 . 120.7(8) yes
C7 . C6 H61 . 119.8(5) no
C5 . C6 H61 . 119.5(5) no
C7 . C8 C9 . 121.0(7) yes
C7 . C8 H81 . 120.1(4) no
C9 . C8 H81 . 118.9(5) no
C4 . C9 C8 . 120.3(8) yes
C4 . C9 H91 . 119.6(5) no
C8 . C9 H91 . 120.1(5) no
C1 . C17 C18 . 119.3(6) yes
C1 . C17 H171 . 120.2(4) no
C18 . C17 H171 . 120.5(4) no
N3 . C19 C18 . 121.2(6) yes
N3 . C19 H191 . 118.6(4) no
C18 . C19 H191 . 120.2(4) no
N3 . C20 C1 . 124.2(7) yes
N3 . C20 H201 . 118.2(4) no
C1 . C20 H201 . 117.6(4) no
C11 . C13 H131 . 109.6(5) no
C11 . C13 H132 . 109.8(6) no
H131 . C13 H132 . 109.476 no
C11 . C13 H133 . 109.0(5) no
H131 . C13 H133 . 109.475 no
H132 . C13 H133 . 109.477 no
C11 . C14 H141 . 111.7(5) no
C11 . C14 H142 . 107.9(6) no
H141 . C14 H142 . 109.476 no
C11 . C14 H143 . 108.8(6) no
H141 . C14 H143 . 109.474 no
H142 . C14 H143 . 109.477 no
C12 . C15 H151 . 109.1(5) no
C12 . C15 H152 . 110.0(5) no
H151 . C15 H152 . 109.476 no
C12 . C15 H153 . 109.2(6) no
H151 . C15 H153 . 109.476 no
H152 . C15 H153 . 109.476 no
C12 . C16 H161 . 110.5(5) no
C12 . C16 H162 . 111.1(6) no
H161 . C16 H162 . 109.476 no
C12 . C16 H163 . 106.8(7) no
H161 . C16 H163 . 109.477 no
H162 . C16 H163 . 109.475 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O41 . 1.891(5) yes
Cu1 O42 . 1.934(6) yes
Cu1 O51 . 1.948(5) yes
Cu1 O52 . 1.895(5) yes
Cu1 O1 . 2.148(9) yes
F41 C44 . 1.346(11) yes
F42 C44 . 1.326(9) yes
F43 C44 . 1.30(1) yes
F44 C45 . 1.32(1) yes
F45 C45 . 1.311(9) yes
F46 C45 . 1.306(9) yes
F54 C55 . 1.297(11) yes
F55 C55 . 1.332(11) yes
F56 C55 . 1.325(11) yes
O41 C41 . 1.238(9) yes
O42 C43 . 1.231(9) yes
O51 C51 . 1.248(9) yes
O52 C53 . 1.214(9) yes
C41 C44 . 1.573(11) yes
C41 C42 . 1.374(11) yes
C43 C45 . 1.539(11) yes
C43 C42 . 1.380(11) yes
C51 C54 . 1.546(12) yes
C51 C52 . 1.358(11) yes
C53 C55 . 1.542(12) yes
C53 C52 . 1.418(11) yes
C54 F511 . 1.368(14) yes
C54 F521 . 1.263(13) yes
C54 F531 . 1.343(14) yes
C54 F512 . 1.424(14) yes
C54 F522 . 1.274(13) yes
C54 F532 . 1.284(13) yes
C42 H421 . 0.950 no
C52 H521 . 0.950 no
F511 F522 . 0.924(12) yes
F521 F512 . 0.825(12) yes
F521 F522 . 1.308(14) yes
F531 F532 . 0.629(14) yes
Cu2 O61 . 1.958(5) yes
Cu2 O62 . 1.966(5) yes
Cu2 O71 . 1.946(5) yes
Cu2 O72 . 2.205(5) yes
Cu2 O11 . 2.492(5) yes
Cu2 N3 . 1.998(6) yes
F61 C64 . 1.318(8) yes
F62 C64 . 1.339(8) yes
F63 C64 . 1.333(8) yes
F64 C65 . 1.32(1) yes
F65 C65 . 1.307(9) yes
F66 C65 . 1.321(9) yes
F71 C74 . 1.338(9) yes
F72 C74 . 1.311(9) yes
F73 C74 . 1.332(9) yes
O61 C61 . 1.258(8) yes
O62 C63 . 1.234(8) yes
O71 C71 . 1.282(8) yes
O72 C73 . 1.244(9) yes
C61 C64 . 1.53(1) yes
C61 C62 . 1.38(1) yes
C63 C65 . 1.51(1) yes
C63 C62 . 1.41(1) yes
C71 C74 . 1.53(1) yes
C71 C72 . 1.37(1) yes
C73 C75 . 1.54(1) yes
C73 C72 . 1.397(11) yes
C75 F741 . 1.277(14) yes
C75 F751 . 1.301(14) yes
C75 F761 . 1.341(15) yes
C75 F742 . 1.306(11) yes
C75 F752 . 1.322(11) yes
C75 F762 . 1.332(11) yes
C62 H621 . 0.950 no
C72 H721 . 0.950 no
F741 F742 . 0.831(14) yes
F741 F752 . 1.542(16) yes
F751 F752 . 0.983(14) yes
F751 F762 . 1.477(16) yes
F761 F742 . 1.515(16) yes
F761 F762 . 0.849(14) yes
Cu3 O81 . 1.956(5) yes
Cu3 O82 . 1.936(5) yes
Cu3 O91 . 1.911(5) yes
Cu3 O92 . 1.966(5) yes
Cu3 O12 . 2.254(5) yes
F81 C84 . 1.294(12) yes
F82 C84 . 1.293(12) yes
F83 C84 . 1.305(11) yes
F84 C85 . 1.335(8) yes
F85 C85 . 1.328(8) yes
F86 C85 . 1.345(8) yes
F91 C94 . 1.33(1) yes
F92 C94 . 1.33(1) yes
F93 C94 . 1.32(1) yes
F94 C95 . 1.31(1) yes
F95 C95 . 1.330(11) yes
F96 C95 . 1.314(9) yes
O81 C81 . 1.244(9) yes
O82 C83 . 1.247(8) yes
O91 C91 . 1.265(9) yes
O92 C93 . 1.247(8) yes
C81 C84 . 1.537(12) yes
C81 C82 . 1.404(11) yes
C83 C85 . 1.52(1) yes
C83 C82 . 1.39(1) yes
C91 C94 . 1.554(11) yes
C91 C92 . 1.373(11) yes
C93 C95 . 1.550(11) yes
C93 C92 . 1.39(1) yes
C82 H821 . 0.950 no
C92 H921 . 0.950 no
Cu4 O101 . 1.946(5) yes
Cu4 O101 2_776 1.946(5) yes
Cu4 O102 . 1.953(5) yes
Cu4 O102 2_776 1.953(5) yes
Cu4 O2 . 2.359(6) yes
Cu4 O2 2_776 2.359(6) yes
F101 C104 . 1.266(12) yes
F102 C104 . 1.326(13) yes
F103 C104 . 1.273(12) yes
F104 C105 . 1.315(12) yes
F105 C105 . 1.302(11) yes
F106 C105 . 1.308(11) yes
O101 C101 . 1.27(1) yes
O102 C103 . 1.26(1) yes
C101 C104 . 1.543(14) yes
C101 C102 . 1.380(12) yes
C103 C105 . 1.528(12) yes
C103 C102 . 1.380(12) yes
C102 H1021 . 0.950 no
O11 N11 . 1.269(7) yes
O12 N12 . 1.299(7) yes
N11 C30 . 1.348(8) yes
N11 C31 . 1.508(9) yes
N12 C30 . 1.349(9) yes
N12 C32 . 1.485(9) yes
C22 C23 . 1.20(1) yes
C22 C18 2_766 1.440(11) yes
C23 C24 . 1.42(1) yes
C24 C25 . 1.40(1) yes
C24 C29 . 1.383(9) yes
C27 C30 . 1.45(1) yes
C27 C26 . 1.412(9) yes
C27 C28 . 1.410(9) yes
C31 C32 . 1.53(1) yes
C31 C33 . 1.54(1) yes
C31 C34 . 1.50(1) yes
C32 C35 . 1.538(11) yes
C32 C36 . 1.536(11) yes
C25 C26 . 1.37(1) yes
C25 H251 . 0.950 no
C26 H261 . 0.950 no
C28 C29 . 1.354(9) yes
C28 H281 . 0.950 no
C29 H291 . 0.950 no
C33 H331 . 0.950 no
C33 H332 . 0.950 no
C33 H333 . 0.950 no
C34 H341 . 0.950 no
C34 H342 . 0.950 no
C34 H343 . 0.950 no
C35 H351 . 0.950 no
C35 H352 . 0.950 no
C35 H353 . 0.950 no
C36 H361 . 0.950 no
C36 H362 . 0.950 no
C36 H363 . 0.950 no
O1 N1 . 1.392(9) yes
O2 N2 . 1.290(8) yes
N1 C10 . 1.36(1) yes
N1 C12 . 1.46(1) yes
N2 C10 . 1.341(9) yes
N2 C11 . 1.49(1) yes
N3 C19 . 1.363(8) yes
N3 C20 . 1.336(8) yes
C1 C2 . 1.40(1) yes
C1 C17 . 1.41(1) yes
C1 C20 . 1.383(9) yes
C2 C3 . 1.19(1) yes
C3 C4 . 1.437(11) yes
C4 C5 . 1.410(11) yes
C4 C9 . 1.40(1) yes
C7 C10 . 1.45(1) yes
C7 C6 . 1.41(1) yes
C7 C8 . 1.37(1) yes
C11 C12 . 1.537(12) yes
C11 C13 . 1.530(11) yes
C11 C14 . 1.460(13) yes
C12 C15 . 1.606(15) yes
C12 C16 . 1.466(13) yes
C18 C17 . 1.38(1) yes
C18 C19 . 1.409(9) yes
C5 C6 . 1.372(11) yes
C5 H51 . 0.950 no
C6 H61 . 0.950 no
C8 C9 . 1.39(1) yes
C8 H81 . 0.950 no
C9 H91 . 0.950 no
C17 H171 . 0.950 no
C19 H191 . 0.950 no
C20 H201 . 0.950 no
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C13 H133 . 0.950 no
C14 H141 . 0.950 no
C14 H142 . 0.950 no
C14 H143 . 0.950 no
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C15 H153 . 0.950 no
C16 H161 . 0.950 no
C16 H162 . 0.950 no
C16 H163 . 0.950 no
