data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Shiuh-Tzung Liu'
_publ_contact_author_email       stliu@ntu.edu.tw

_publ_section_title              
;
Efficiently Oxidative Coupling of
2,6-Di-substituted Phenol Catalyzed by a Dicopper(II) Complex
;
loop_
_publ_author_name
'Bei-Sih Liao'
'Yi-Hung Liu'
'Shie-Ming Peng'
'Shiuh-Tzung Liu'

# Attachment '- ic14701-revised-2.cif'

data_ic14701
_database_code_depnum_ccdc_archive 'CCDC 826850'
#TrackingRef '- ic14701-revised-2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 Cu2 F9 N4 O8'
_chemical_formula_weight         785.48

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3295(2)
_cell_length_b                   19.8043(4)
_cell_length_c                   16.2416(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.198(2)
_cell_angle_gamma                90.00
_cell_volume                     2658.10(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16330
_cell_measurement_theta_min      2.7238
_cell_measurement_theta_max      30.1509

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31513
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6105
_reflns_number_gt                5392
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6105
_refine_ls_number_parameters     503
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.86327(4) 0.060704(15) 0.164988(18) 0.01851(12) Uani 1 1 d . . .
Cu2 Cu 1.07139(4) -0.001757(14) 0.317176(19) 0.01638(12) Uani 1 1 d . . .
F4 F 1.1799(2) 0.12656(9) 0.55044(11) 0.0366(4) Uani 1 1 d . . .
F5 F 1.3786(2) 0.17049(11) 0.49646(12) 0.0414(5) Uani 1 1 d . . .
F6 F 1.1538(3) 0.22229(10) 0.48866(13) 0.0476(5) Uani 1 1 d . . .
F7 F 0.6982(3) 0.28750(12) 0.20478(15) 0.0567(6) Uani 1 1 d . . .
F8 F 0.9377(4) 0.31223(13) 0.2523(2) 0.0894(11) Uani 1 1 d D . .
F9 F 0.8000(4) 0.24870(14) 0.32055(13) 0.0758(9) Uani 1 1 d . . .
O1 O 1.0689(3) 0.05928(9) 0.22811(14) 0.0238(5) Uani 1 1 d . . .
H1 H 1.075(6) 0.083(2) 0.239(3) 0.036 Uiso 1 1 d . . .
O2 O 0.6705(3) 0.01421(12) 0.22657(13) 0.0305(5) Uani 1 1 d . . .
O3 O 0.8201(2) -0.00340(10) 0.34937(13) 0.0259(4) Uani 1 1 d . . .
O4 O 0.8052(3) 0.14941(10) 0.20648(13) 0.0297(4) Uani 1 1 d . . .
O5 O 1.0069(3) 0.20795(11) 0.16100(13) 0.0370(5) Uani 1 1 d . . .
O6 O 1.1338(2) 0.06524(9) 0.40594(12) 0.0222(4) Uani 1 1 d . . .
O7 O 1.1694(5) 0.16220(14) 0.34101(15) 0.0711(11) Uani 1 1 d . . .
N1 N 0.7216(3) 0.07000(11) 0.05704(14) 0.0210(4) Uani 1 1 d . . .
N2 N 0.9075(3) -0.03219(11) 0.11471(13) 0.0191(4) Uani 1 1 d . . .
N3 N 1.0503(2) -0.08257(11) 0.23298(13) 0.0178(4) Uani 1 1 d . . .
N4 N 1.1410(3) -0.07524(11) 0.39562(13) 0.0187(4) Uani 1 1 d . . .
C1 C 0.6268(3) 0.12268(14) 0.03483(18) 0.0266(6) Uani 1 1 d . . .
H1A H 0.6179 0.1579 0.0737 0.032 Uiso 1 1 calc R . .
C2 C 0.5403(4) 0.12729(16) -0.04434(19) 0.0306(6) Uani 1 1 d . . .
H2A H 0.4729 0.1651 -0.0594 0.037 Uiso 1 1 calc R . .
C3 C 0.5543(4) 0.07649(16) -0.09972(18) 0.0325(7) Uani 1 1 d . . .
H3A H 0.4962 0.0788 -0.1539 0.039 Uiso 1 1 calc R . .
C4 C 0.6533(4) 0.02144(16) -0.07692(17) 0.0282(6) Uani 1 1 d . . .
H4A H 0.6647 -0.0141 -0.1150 0.034 Uiso 1 1 calc R . .
C5 C 0.7353(3) 0.01969(15) 0.00295(16) 0.0222(5) Uani 1 1 d . . .
C6 C 0.8419(3) -0.03677(14) 0.03505(15) 0.0209(5) Uani 1 1 d . . .
C7 C 0.8667(3) -0.09286(14) -0.01559(17) 0.0255(6) Uani 1 1 d . . .
H7A H 0.8180 -0.0944 -0.0717 0.031 Uiso 1 1 calc R . .
C8 C 0.9610(4) -0.14451(15) 0.01698(17) 0.0264(6) Uani 1 1 d . . .
H8A H 0.9836 -0.1816 -0.0169 0.032 Uiso 1 1 calc R . .
C9 C 1.0256(3) -0.14276(14) 0.10192(16) 0.0239(5) Uani 1 1 d . . .
C10 C 0.9962(3) -0.08510(13) 0.14950(15) 0.0192(5) Uani 1 1 d . . .
C11 C 1.1173(4) -0.19606(14) 0.14036(18) 0.0312(6) Uani 1 1 d . . .
H11A H 1.1439 -0.2338 0.1087 0.037 Uiso 1 1 calc R . .
C12 C 1.1679(4) -0.19341(15) 0.22316(19) 0.0309(6) Uani 1 1 d . . .
H12A H 1.2300 -0.2291 0.2501 0.037 Uiso 1 1 calc R . .
C13 C 1.1264(3) -0.13676(13) 0.26797(16) 0.0216(5) Uani 1 1 d . . .
C14 C 1.1645(3) -0.13507(13) 0.35947(16) 0.0204(5) Uani 1 1 d . . .
C15 C 1.2127(4) -0.19174(15) 0.40627(19) 0.0309(6) Uani 1 1 d . . .
H15A H 1.2290 -0.2337 0.3802 0.037 Uiso 1 1 calc R . .
C16 C 1.2366(4) -0.18590(16) 0.49207(18) 0.0313(6) Uani 1 1 d . . .
H16A H 1.2696 -0.2241 0.5254 0.038 Uiso 1 1 calc R . .
C17 C 1.2127(3) -0.12511(14) 0.52854(17) 0.0255(6) Uani 1 1 d . . .
H17A H 1.2272 -0.1207 0.5872 0.031 Uiso 1 1 calc R . .
C18 C 1.1664(3) -0.06955(14) 0.47788(16) 0.0211(5) Uani 1 1 d . . .
H18A H 1.1527 -0.0268 0.5027 0.025 Uiso 1 1 calc R . .
C19 C 0.6933(3) 0.00101(13) 0.30190(18) 0.0218(6) Uani 1 1 d . . .
C20 C 0.5362(4) -0.0094(2) 0.3418(2) 0.0433(9) Uani 1 1 d U . .
C21 C 0.8917(4) 0.20103(14) 0.19903(16) 0.0254(6) Uani 1 1 d . . .
C22 C 0.8337(4) 0.26263(16) 0.2448(2) 0.0369(7) Uani 1 1 d . . .
C23 C 1.1666(4) 0.12641(14) 0.40149(18) 0.0273(6) Uani 1 1 d . . .
C24 C 1.2200(4) 0.16069(14) 0.48573(18) 0.0267(6) Uani 1 1 d . . .
F1 F 0.4302(13) -0.0457(6) 0.3012(6) 0.055(2) Uani 0.45 1 d PU A 1
F2 F 0.555(3) -0.0342(8) 0.4173(15) 0.045(3) Uani 0.35 1 d PU A 1
F3 F 0.479(3) 0.0625(16) 0.3461(15) 0.042(3) Uani 0.20 1 d PU A 1
F1' F 0.4034(17) 0.0049(8) 0.3000(9) 0.058(3) Uani 0.25 1 d PU A 2
F2' F 0.5184(17) 0.0161(11) 0.4031(9) 0.049(3) Uani 0.20 1 d PU A 2
F3' F 0.548(3) -0.0846(10) 0.3694(14) 0.042(3) Uani 0.10 1 d PU A 2
F1" F 0.543(3) -0.0602(13) 0.3993(13) 0.043(3) Uani 0.15 1 d PU A 3
F2" F 0.483(2) 0.0542(10) 0.3680(8) 0.036(3) Uani 0.25 1 d PU A 3
F3" F 0.4090(15) -0.0269(7) 0.2852(8) 0.034(2) Uani 0.35 1 d PU A 3
F11 F 0.5094(19) -0.0769(8) 0.3376(11) 0.044(3) Uani 0.15 1 d PU A 4
F12 F 0.4431(18) 0.0508(12) 0.3312(12) 0.043(3) Uani 0.20 1 d PU A 4
F13 F 0.554(3) -0.0154(7) 0.4212(13) 0.041(2) Uani 0.35 1 d PU A 4
O8 O 0.5955(7) -0.1431(3) -0.1905(3) 0.1253(17) Uiso 1 1 d D . .
H2 H 0.7047 -0.1628 -0.1909 0.188 Uiso 1 1 d RD . .
H3 H 0.5428 -0.0988 -0.1772 0.188 Uiso 1 1 d RD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0228(2) 0.0159(2) 0.01643(19) -0.00139(11) 0.00103(13) -0.00133(11)
Cu2 0.01878(19) 0.01354(19) 0.0169(2) 0.00017(10) 0.00234(13) -0.00060(10)
F4 0.0544(11) 0.0314(9) 0.0253(8) 0.0011(7) 0.0097(8) -0.0172(8)
F5 0.0374(10) 0.0520(12) 0.0328(9) 0.0009(9) -0.0030(7) -0.0227(9)
F6 0.0726(14) 0.0209(9) 0.0521(13) -0.0059(8) 0.0187(11) -0.0009(9)
F7 0.0659(14) 0.0452(13) 0.0587(14) -0.0001(11) 0.0066(11) 0.0249(11)
F8 0.0727(17) 0.0467(14) 0.153(3) -0.0642(18) 0.0313(18) -0.0219(12)
F9 0.143(3) 0.0588(16) 0.0290(11) -0.0086(11) 0.0228(14) 0.0316(17)
O1 0.0287(10) 0.0182(10) 0.0231(10) 0.0021(8) -0.0020(8) -0.0063(9)
O2 0.0274(10) 0.0422(12) 0.0222(10) 0.0004(9) 0.0039(8) -0.0105(9)
O3 0.0195(10) 0.0356(12) 0.0225(10) -0.0004(8) 0.0022(8) 0.0000(7)
O4 0.0372(11) 0.0219(10) 0.0291(10) -0.0055(8) 0.0013(8) 0.0019(8)
O5 0.0561(14) 0.0295(11) 0.0270(11) -0.0018(9) 0.0120(10) -0.0058(10)
O6 0.0295(10) 0.0163(9) 0.0215(9) -0.0010(7) 0.0052(8) -0.0045(7)
O7 0.147(3) 0.0315(14) 0.0265(12) 0.0099(10) -0.0233(15) -0.0407(17)
N1 0.0241(11) 0.0195(10) 0.0186(10) 0.0002(9) 0.0003(8) -0.0031(9)
N2 0.0214(10) 0.0184(11) 0.0181(10) -0.0021(8) 0.0053(8) -0.0027(8)
N3 0.0195(10) 0.0175(10) 0.0174(10) 0.0002(8) 0.0060(8) -0.0006(8)
N4 0.0176(10) 0.0185(10) 0.0203(10) 0.0010(9) 0.0039(8) 0.0011(8)
C1 0.0308(14) 0.0202(13) 0.0274(14) 0.0045(11) -0.0019(11) -0.0039(11)
C2 0.0333(15) 0.0279(15) 0.0284(14) 0.0064(12) -0.0054(11) -0.0051(12)
C3 0.0380(16) 0.0313(15) 0.0247(14) 0.0051(12) -0.0094(12) -0.0083(13)
C4 0.0352(15) 0.0273(14) 0.0209(13) -0.0009(12) -0.0010(11) -0.0084(12)
C5 0.0249(13) 0.0228(13) 0.0194(12) 0.0018(11) 0.0045(10) -0.0086(11)
C6 0.0244(12) 0.0218(13) 0.0166(12) -0.0012(10) 0.0033(9) -0.0061(10)
C7 0.0331(14) 0.0251(13) 0.0192(12) -0.0054(11) 0.0067(10) -0.0053(11)
C8 0.0352(14) 0.0253(14) 0.0209(12) -0.0088(11) 0.0117(11) -0.0050(12)
C9 0.0303(13) 0.0216(13) 0.0216(12) -0.0023(10) 0.0105(10) -0.0008(11)
C10 0.0230(12) 0.0185(12) 0.0175(12) -0.0008(10) 0.0076(9) -0.0034(10)
C11 0.0472(17) 0.0206(14) 0.0280(14) -0.0055(11) 0.0134(12) 0.0092(12)
C12 0.0457(17) 0.0204(13) 0.0281(14) 0.0006(11) 0.0114(12) 0.0140(12)
C13 0.0279(13) 0.0155(12) 0.0226(12) 0.0008(10) 0.0084(10) 0.0025(10)
C14 0.0218(12) 0.0198(13) 0.0204(12) 0.0000(10) 0.0055(10) 0.0044(10)
C15 0.0431(16) 0.0214(13) 0.0287(14) 0.0001(11) 0.0058(12) 0.0117(12)
C16 0.0418(16) 0.0242(14) 0.0278(14) 0.0074(12) 0.0043(12) 0.0126(13)
C17 0.0273(13) 0.0285(14) 0.0198(12) 0.0049(11) -0.0002(10) 0.0026(11)
C18 0.0241(12) 0.0185(12) 0.0206(12) 0.0003(10) 0.0028(10) 0.0010(10)
C19 0.0230(13) 0.0204(14) 0.0220(13) -0.0038(9) 0.0026(10) -0.0037(9)
C20 0.0210(14) 0.083(3) 0.0265(16) 0.0054(16) 0.0042(12) -0.0083(15)
C21 0.0378(15) 0.0191(13) 0.0175(12) -0.0009(10) -0.0044(11) 0.0000(11)
C22 0.0483(18) 0.0251(15) 0.0368(17) -0.0068(13) 0.0038(14) -0.0008(13)
C23 0.0344(15) 0.0195(13) 0.0264(14) 0.0016(11) -0.0021(11) -0.0064(11)
C24 0.0328(14) 0.0198(13) 0.0277(14) 0.0021(11) 0.0044(11) -0.0087(11)
F1 0.037(4) 0.092(6) 0.034(4) -0.009(4) 0.002(3) -0.040(4)
F2 0.032(4) 0.074(7) 0.032(5) 0.004(6) 0.007(3) -0.011(6)
F3 0.028(6) 0.066(7) 0.034(6) -0.012(6) 0.007(6) 0.002(5)
F1' 0.037(4) 0.085(6) 0.051(5) 0.007(5) 0.004(4) 0.002(5)
F2' 0.034(5) 0.085(7) 0.030(5) -0.011(5) 0.011(4) -0.010(5)
F3' 0.020(6) 0.063(7) 0.041(7) 0.040(6) 0.001(6) -0.010(6)
F1" 0.031(5) 0.073(7) 0.028(6) 0.004(5) 0.008(5) -0.010(6)
F2" 0.028(4) 0.057(6) 0.028(5) -0.010(5) 0.017(5) 0.008(4)
F3" 0.020(3) 0.059(6) 0.023(4) 0.004(3) 0.005(3) -0.007(4)
F11 0.025(5) 0.071(6) 0.036(5) 0.018(5) -0.001(5) -0.024(5)
F12 0.020(5) 0.072(6) 0.038(6) -0.016(5) 0.004(4) 0.012(5)
F13 0.034(4) 0.067(6) 0.023(4) 0.008(5) 0.011(3) -0.002(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.883(2) . ?
Cu1 O4 1.964(2) . ?
Cu1 N1 1.995(2) . ?
Cu1 N2 2.065(2) . ?
Cu1 O2 2.197(2) . ?
Cu2 O1 1.883(2) . ?
Cu2 N4 1.973(2) . ?
Cu2 O6 1.9802(19) . ?
Cu2 N3 2.098(2) . ?
Cu2 O3 2.220(2) . ?
F4 C24 1.327(3) . ?
F5 C24 1.325(3) . ?
F6 C24 1.342(4) . ?
F7 C22 1.325(4) . ?
F8 C22 1.305(4) . ?
F9 C22 1.324(4) . ?
O2 C19 1.242(4) . ?
O3 C19 1.230(4) . ?
O4 C21 1.265(4) . ?
O5 C21 1.213(4) . ?
O6 C23 1.246(3) . ?
O7 C23 1.214(4) . ?
N1 C1 1.331(4) . ?
N1 C5 1.343(4) . ?
N2 C6 1.343(3) . ?
N2 C10 1.363(3) . ?
N3 C13 1.337(3) . ?
N3 C10 1.375(3) . ?
N4 C18 1.331(3) . ?
N4 C14 1.347(3) . ?
C1 C2 1.396(4) . ?
C2 C3 1.364(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.389(4) . ?
C5 C6 1.481(4) . ?
C6 C7 1.413(4) . ?
C7 C8 1.356(4) . ?
C8 C9 1.417(4) . ?
C9 C11 1.403(4) . ?
C9 C10 1.417(4) . ?
C11 C12 1.359(4) . ?
C12 C13 1.404(4) . ?
C13 C14 1.481(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.367(4) . ?
C17 C18 1.399(4) . ?
C19 C20 1.545(4) . ?
C20 F2' 1.142(13) . ?
C20 F1' 1.256(14) . ?
C20 F1 1.260(11) . ?
C20 F13 1.28(2) . ?
C20 F2 1.31(2) . ?
C20 F11 1.356(15) . ?
C20 F3" 1.358(14) . ?
C20 F1" 1.37(2) . ?
C20 F2" 1.42(2) . ?
C20 F12 1.42(2) . ?
C20 F3 1.50(3) . ?
C20 F3' 1.56(2) . ?
C21 C22 1.538(4) . ?
C23 C24 1.542(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O4 94.18(9) . . ?
O1 Cu1 N1 151.30(10) . . ?
O4 Cu1 N1 94.30(9) . . ?
O1 Cu1 N2 90.39(9) . . ?
O4 Cu1 N2 175.40(8) . . ?
N1 Cu1 N2 81.37(9) . . ?
O1 Cu1 O2 114.37(9) . . ?
O4 Cu1 O2 89.62(9) . . ?
N1 Cu1 O2 93.05(9) . . ?
N2 Cu1 O2 89.05(9) . . ?
O1 Cu2 N4 160.64(10) . . ?
O1 Cu2 O6 96.07(8) . . ?
N4 Cu2 O6 89.71(9) . . ?
O1 Cu2 N3 89.83(8) . . ?
N4 Cu2 N3 81.49(9) . . ?
O6 Cu2 N3 168.10(8) . . ?
O1 Cu2 O3 105.69(9) . . ?
N4 Cu2 O3 92.68(8) . . ?
O6 Cu2 O3 90.44(8) . . ?
N3 Cu2 O3 97.92(8) . . ?
Cu2 O1 Cu1 110.44(11) . . ?
C19 O2 Cu1 120.42(18) . . ?
C19 O3 Cu2 127.72(19) . . ?
C21 O4 Cu1 121.51(19) . . ?
C23 O6 Cu2 130.44(19) . . ?
C1 N1 C5 120.0(2) . . ?
C1 N1 Cu1 125.17(19) . . ?
C5 N1 Cu1 114.65(18) . . ?
C6 N2 C10 118.8(2) . . ?
C6 N2 Cu1 111.72(17) . . ?
C10 N2 Cu1 129.44(17) . . ?
C13 N3 C10 118.0(2) . . ?
C13 N3 Cu2 109.81(17) . . ?
C10 N3 Cu2 131.36(17) . . ?
C18 N4 C14 119.9(2) . . ?
C18 N4 Cu2 125.63(18) . . ?
C14 N4 Cu2 114.47(17) . . ?
N1 C1 C2 121.4(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C3 C4 120.0(3) . . ?
C3 C4 C5 118.3(3) . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 115.2(2) . . ?
C4 C5 C6 123.4(3) . . ?
N2 C6 C7 122.9(3) . . ?
N2 C6 C5 116.2(2) . . ?
C7 C6 C5 120.9(2) . . ?
C8 C7 C6 119.1(2) . . ?
C7 C8 C9 119.5(3) . . ?
C11 C9 C8 122.3(3) . . ?
C11 C9 C10 119.0(2) . . ?
C8 C9 C10 118.7(3) . . ?
N2 C10 N3 118.3(2) . . ?
N2 C10 C9 121.0(2) . . ?
N3 C10 C9 120.6(2) . . ?
C12 C11 C9 119.7(3) . . ?
C11 C12 C13 118.5(3) . . ?
N3 C13 C12 123.8(3) . . ?
N3 C13 C14 116.0(2) . . ?
C12 C13 C14 120.2(2) . . ?
N4 C14 C15 121.4(2) . . ?
N4 C14 C13 115.6(2) . . ?
C15 C14 C13 122.9(2) . . ?
C14 C15 C16 118.6(3) . . ?
C17 C16 C15 119.9(3) . . ?
C16 C17 C18 118.8(3) . . ?
N4 C18 C17 121.4(2) . . ?
O3 C19 O2 130.2(3) . . ?
O3 C19 C20 115.7(3) . . ?
O2 C19 C20 114.1(2) . . ?
F2' C20 F1' 99.8(12) . . ?
F2' C20 F1 123.3(9) . . ?
F1' C20 F1 48.2(8) . . ?
F2' C20 F13 34.7(11) . . ?
F1' C20 F13 123.2(12) . . ?
F1 C20 F13 117.3(10) . . ?
F2' C20 F2 50.5(13) . . ?
F1' C20 F2 125.6(12) . . ?
F1 C20 F2 105.6(10) . . ?
F13 C20 F2 16.7(11) . . ?
F2' C20 F11 116.1(13) . . ?
F1' C20 F11 93.8(10) . . ?
F1 C20 F11 46.4(8) . . ?
F13 C20 F11 87.5(10) . . ?
F2 C20 F11 71.1(10) . . ?
F2' C20 F3" 121.8(9) . . ?
F1' C20 F3" 29.7(7) . . ?
F1 C20 F3" 20.4(7) . . ?
F13 C20 F3" 129.6(11) . . ?
F2 C20 F3" 121.8(10) . . ?
F11 C20 F3" 66.7(9) . . ?
F2' C20 F1" 74.3(13) . . ?
F1' C20 F1" 119.5(12) . . ?
F1 C20 F1" 84.5(10) . . ?
F13 C20 F1" 42.1(11) . . ?
F2 C20 F1" 25.5(10) . . ?
F11 C20 F1" 45.7(10) . . ?
F3" C20 F1" 103.6(11) . . ?
F2' C20 F2" 42.8(11) . . ?
F1' C20 F2" 70.9(10) . . ?
F1 C20 F2" 116.0(10) . . ?
F13 C20 F2" 77.5(9) . . ?
F2 C20 F2" 93.3(9) . . ?
F11 C20 F2" 146.5(10) . . ?
F3" C20 F2" 100.5(9) . . ?
F1" C20 F2" 115.8(11) . . ?
F2' C20 F12 66.8(13) . . ?
F1' C20 F12 46.8(8) . . ?
F1 C20 F12 94.5(9) . . ?
F13 C20 F12 101.1(11) . . ?
F2 C20 F12 115.2(12) . . ?
F11 C20 F12 137.5(10) . . ?
F3" C20 F12 76.4(8) . . ?
F1" C20 F12 132.4(14) . . ?
F2" C20 F12 26.4(8) . . ?
F2' C20 F3 57.7(14) . . ?
F1' C20 F3 63.3(12) . . ?
F1 C20 F3 111.1(12) . . ?
F13 C20 F3 92.2(12) . . ?
F2 C20 F3 108.2(12) . . ?
F11 C20 F3 152.2(13) . . ?
F3" C20 F3 92.9(11) . . ?
F1" C20 F3 130.5(14) . . ?
F2" C20 F3 14.9(11) . . ?
F12 C20 F3 16.6(11) . . ?
F2' C20 F3' 100.5(13) . . ?
F1' C20 F3' 113.0(11) . . ?
F1 C20 F3' 67.6(10) . . ?
F13 C20 F3' 68.1(10) . . ?
F2 C20 F3' 51.4(10) . . ?
F11 C20 F3' 22.2(8) . . ?
F3" C20 F3' 88.0(10) . . ?
F1" C20 F3' 26.3(10) . . ?
F2" C20 F3' 140.8(10) . . ?
F12 C20 F3' 148.5(12) . . ?
F3 C20 F3' 154.4(13) . . ?
O5 C21 O4 129.5(3) . . ?
O5 C21 C22 118.3(3) . . ?
O4 C21 C22 112.2(3) . . ?
F8 C22 F7 106.3(3) . . ?
F8 C22 F9 106.6(3) . . ?
F7 C22 F9 105.5(3) . . ?
F8 C22 C21 113.4(3) . . ?
F7 C22 C21 111.0(3) . . ?
F9 C22 C21 113.6(3) . . ?
O7 C23 O6 129.9(3) . . ?
O7 C23 C24 115.4(2) . . ?
O6 C23 C24 114.7(2) . . ?
F5 C24 F4 108.4(2) . . ?
F5 C24 F6 105.6(2) . . ?
F4 C24 F6 106.9(2) . . ?
F5 C24 C23 110.7(2) . . ?
F4 C24 C23 113.9(2) . . ?
F6 C24 C23 111.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.083