# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Marina Petrukhina'
_publ_contact_author_email       marina@albany.edu
_publ_contact_author_address     
;
Department of Chemistry
University at Albany
1400 Washington ave
Albany NY 12222
USA
;

_publ_contact_author_phone       518-442-4406
_publ_contact_author_fax         518-442-3462

_publ_section_title              
;
Tetranuclear Copper(I) Carboxylates:
The Effect of a Stepwise Increase in
Lewis Acidity on Solid-State Structures
;
loop_
_publ_author_name
M.Petrukhina
O.Hietsoi
A.Filatov
C.Dubceac

# Attachment '- combined_Cu_propionates.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 817555'
#TrackingRef '- combined_Cu_propionates.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tetra-(propionato-O,O')-tetracopper(I,I,I,I)
;
_chemical_name_common            tetra-(propionato-O,O')-tetracopper(I,I,I,I)
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Cu4 O8'
_chemical_formula_sum            'C12 H20 Cu4 O8'
_chemical_formula_weight         546.44

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'
O O 0.0106 0.0060 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5768(8)
_cell_length_b                   9.0165(9)
_cell_length_c                   13.2149(14)
_cell_angle_alpha                81.537(2)
_cell_angle_beta                 74.109(2)
_cell_angle_gamma                89.975(2)
_cell_volume                     858.08(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5236
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2003)
;
_exptl_absorpt_correction_T_min  0.3393
_exptl_absorpt_correction_T_max  0.5895

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7512
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         28.27
_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_reflns_number_total             3857
_reflns_number_gt                3298
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT Ver. 6.22 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'

_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^)+(0.0407P)^2^+0.4938P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3857
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.087
_refine_ls_shift/su_max          0.001
_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 0.45759(4) 0.24380(3) 1.01537(2) 0.02712(9) Uani 1 1 d . . .
Cu2 Cu 0.78671(4) 0.39158(3) 0.99431(2) 0.02819(9) Uani 1 1 d . . .
Cu4 Cu 0.76702(4) 0.09274(3) 0.94011(2) 0.02836(9) Uani 1 1 d . . .
Cu3 Cu 1.09611(4) 0.24280(4) 0.91242(2) 0.03631(10) Uani 1 1 d . . .
O8 O 0.4590(2) 0.12878(18) 1.14478(13) 0.0265(3) Uani 1 1 d . . .
O7 O 0.7076(2) -0.00056(19) 1.08295(13) 0.0305(4) Uani 1 1 d . . .
O6 O 0.8485(2) 0.32664(19) 1.12118(13) 0.0291(4) Uani 1 1 d . . .
O4 O 0.8190(2) 0.1636(2) 0.79362(13) 0.0327(4) Uani 1 1 d . . .
O2 O 0.7263(2) 0.48962(19) 0.87412(14) 0.0326(4) Uani 1 1 d . . .
O3 O 1.0900(2) 0.2798(2) 0.77080(14) 0.0389(5) Uani 1 1 d . . .
O5 O 1.1086(2) 0.2136(2) 1.05312(13) 0.0342(4) Uani 1 1 d . . .
C3 C 0.5036(4) 0.4774(3) 0.6649(2) 0.0329(5) Uani 1 1 d . . .
H3A H 0.5810 0.3978 0.6414 0.049 Uiso 1 1 calc R . .
H3B H 0.4967 0.5480 0.6043 0.049 Uiso 1 1 calc R . .
H3C H 0.3828 0.4367 0.7032 0.049 Uiso 1 1 calc R . .
C7 C 0.9853(3) 0.2521(3) 1.13035(18) 0.0242(4) Uani 1 1 d . . .
C1 C 0.5915(3) 0.4618(3) 0.83998(18) 0.0249(5) Uani 1 1 d . . .
C2 C 0.5832(4) 0.5561(3) 0.73710(19) 0.0318(5) Uani 1 1 d . . .
H2A H 0.7066 0.5936 0.6979 0.038 Uiso 1 1 calc R . .
H2B H 0.5105 0.6423 0.7543 0.038 Uiso 1 1 calc R . .
C4 C 0.9599(3) 0.2386(3) 0.73797(18) 0.0271(5) Uani 1 1 d . B .
C10 C 0.5760(3) 0.0334(2) 1.15707(18) 0.0234(4) Uani 1 1 d . . .
O1 O 0.4628(2) 0.3658(2) 0.88636(13) 0.0312(4) Uani 1 1 d . . .
C5 C 0.9792(4) 0.2838(3) 0.6201(2) 0.0381(6) Uani 1 1 d . . .
H5A H 0.8715 0.2470 0.6037 0.046 Uiso 1 1 calc R A 1
H5B H 0.9854 0.3925 0.6033 0.046 Uiso 1 1 calc R A 1
C6 C 1.1470(7) 0.2231(7) 0.5527(4) 0.0572(15) Uani 0.75 1 d P B 1
H6A H 1.1605 0.2612 0.4791 0.086 Uiso 0.75 1 calc PR B 1
H6B H 1.1352 0.1155 0.5635 0.086 Uiso 0.75 1 calc PR B 1
H6C H 1.2530 0.2535 0.5723 0.086 Uiso 0.75 1 calc PR B 1
C6X C 1.154(2) 0.319(2) 0.5507(11) 0.054(4) Uani 0.25 1 d P B 2
H6X1 H 1.2302 0.2346 0.5553 0.081 Uiso 0.25 1 calc PR B 2
H6X2 H 1.2077 0.4036 0.5700 0.081 Uiso 0.25 1 calc PR B 2
H6X3 H 1.1453 0.3438 0.4792 0.081 Uiso 0.25 1 calc PR B 2
C8 C 1.0056(3) 0.2002(3) 1.23980(18) 0.0284(5) Uani 1 1 d . . .
H8A H 1.1324 0.2188 1.2385 0.034 Uiso 1 1 calc R . .
H8B H 0.9804 0.0926 1.2568 0.034 Uiso 1 1 calc R . .
C11 C 0.5568(3) -0.0507(3) 1.26688(18) 0.0293(5) Uani 1 1 d . . .
H11A H 0.6760 -0.0492 1.2807 0.035 Uiso 1 1 calc R . .
H11B H 0.5225 -0.1546 1.2676 0.035 Uiso 1 1 calc R . .
C12 C 0.4192(4) 0.0075(3) 1.35684(19) 0.0357(6) Uani 1 1 d . . .
H12A H 0.4586 0.1064 1.3625 0.054 Uiso 1 1 calc R . .
H12B H 0.4102 -0.0582 1.4223 0.054 Uiso 1 1 calc R . .
H12C H 0.3013 0.0114 1.3428 0.054 Uiso 1 1 calc R . .
C9 C 0.8830(4) 0.2734(4) 1.3276(2) 0.0409(6) Uani 1 1 d . . .
H9A H 0.9060 0.3802 1.3117 0.061 Uiso 1 1 calc R . .
H9B H 0.9083 0.2363 1.3939 0.061 Uiso 1 1 calc R . .
H9C H 0.7568 0.2503 1.3330 0.061 Uiso 1 1 calc R . .

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 0.02507(15) 0.03368(17) 0.02131(16) 0.00355(11) -0.00828(12) 0.00126(12)
Cu2 0.02916(16) 0.03301(17) 0.02485(16) -0.00042(12) -0.01366(13) 0.00306(12)
Cu4 0.03104(17) 0.03297(17) 0.01894(15) -0.00285(11) -0.00393(12) -0.00040(12)
Cu3 0.02306(16) 0.0687(2) 0.01830(16) -0.00744(14) -0.00724(12) 0.00265(15)
O8 0.0233(8) 0.0321(8) 0.0220(8) 0.0028(6) -0.0064(6) 0.0026(6)
O7 0.0350(9) 0.0317(9) 0.0214(8) -0.0030(7) -0.0025(7) 0.0078(7)
O6 0.0278(8) 0.0370(9) 0.0253(9) -0.0061(7) -0.0115(7) 0.0074(7)
O4 0.0372(10) 0.0390(10) 0.0209(8) -0.0037(7) -0.0070(7) -0.0043(8)
O2 0.0384(10) 0.0311(9) 0.0309(9) 0.0030(7) -0.0183(8) -0.0023(7)
O3 0.0253(9) 0.0710(14) 0.0198(9) -0.0042(8) -0.0069(7) -0.0003(9)
O5 0.0232(8) 0.0608(12) 0.0216(8) -0.0103(8) -0.0092(7) 0.0082(8)
C3 0.0363(13) 0.0365(13) 0.0281(13) 0.0009(10) -0.0156(11) 0.0000(10)
C7 0.0228(10) 0.0288(11) 0.0223(11) -0.0042(9) -0.0082(9) -0.0027(9)
C1 0.0276(11) 0.0263(11) 0.0218(11) -0.0045(9) -0.0082(9) 0.0069(9)
C2 0.0413(14) 0.0300(12) 0.0251(12) 0.0028(9) -0.0143(11) -0.0006(10)
C4 0.0257(11) 0.0367(13) 0.0193(11) -0.0057(9) -0.0062(9) 0.0086(10)
C10 0.0243(11) 0.0228(10) 0.0241(11) -0.0027(8) -0.0089(9) -0.0019(8)
O1 0.0279(8) 0.0419(10) 0.0223(8) 0.0064(7) -0.0103(7) -0.0009(7)
C5 0.0353(13) 0.0573(17) 0.0214(12) 0.0010(11) -0.0109(10) 0.0009(12)
C6 0.046(3) 0.106(4) 0.0181(19) -0.009(3) -0.0060(18) 0.023(3)
C6X 0.041(7) 0.100(13) 0.017(6) -0.001(8) -0.007(5) -0.020(9)
C8 0.0262(11) 0.0389(13) 0.0221(11) -0.0044(9) -0.0102(9) 0.0052(10)
C11 0.0341(13) 0.0311(12) 0.0206(11) 0.0006(9) -0.0066(10) 0.0045(10)
C12 0.0392(14) 0.0436(14) 0.0209(12) -0.0002(10) -0.0052(10) 0.0039(11)
C9 0.0383(14) 0.0644(19) 0.0226(13) -0.0111(12) -0.0102(11) 0.0123(13)

_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 O8 1.8678(16) . yes
Cu1 O1 1.8787(16) . yes
Cu1 Cu4 2.7313(4) . yes
Cu1 Cu2 2.7541(5) . yes
Cu2 O2 1.8704(16) . yes
Cu2 O6 1.8742(16) . yes
Cu2 Cu3 2.7389(5) . yes
Cu2 Cu4 2.9022(5) . yes
Cu4 O4 1.8787(17) . yes
Cu4 O7 1.8818(17) . yes
Cu4 Cu3 2.7458(5) . yes
Cu3 O3 1.8654(17) . yes
Cu3 O5 1.8675(17) . yes
O8 C10 1.260(3) . yes
O7 C10 1.266(3) . yes
O6 C7 1.259(3) . yes
O4 C4 1.250(3) . yes
O2 C1 1.263(3) . yes
O3 C4 1.257(3) . yes
O5 C7 1.272(3) . yes
C3 C2 1.514(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C7 C8 1.503(3) . ?
C1 O1 1.262(3) . yes
C1 C2 1.511(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.517(3) . ?
C10 C11 1.504(3) . ?
C5 C6X 1.396(15) . ?
C5 C6 1.494(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6X H6X1 0.9600 . ?
C6X H6X2 0.9600 . ?
C6X H6X3 0.9600 . ?
C8 C9 1.510(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
O8 Cu1 O1 177.51(8) . . yes
O8 Cu1 Cu4 82.79(5) . . yes
O1 Cu1 Cu4 97.10(6) . . yes
O8 Cu1 Cu2 93.20(5) . . yes
O1 Cu1 Cu2 84.54(5) . . yes
Cu4 Cu1 Cu2 63.884(13) . . yes
O2 Cu2 O6 170.07(8) . . yes
O2 Cu2 Cu3 104.13(6) . . yes
O6 Cu2 Cu3 81.41(5) . . yes
O2 Cu2 Cu1 79.73(5) . . yes
O6 Cu2 Cu1 105.52(5) . . yes
Cu3 Cu2 Cu1 115.812(15) . . yes
O2 Cu2 Cu4 95.11(6) . . yes
O6 Cu2 Cu4 94.82(5) . . yes
Cu3 Cu2 Cu4 58.168(12) . . yes
Cu1 Cu2 Cu4 57.675(11) . . yes
O4 Cu4 O7 173.12(8) . . yes
O4 Cu4 Cu1 100.37(6) . . yes
O7 Cu4 Cu1 82.08(5) . . yes
O4 Cu4 Cu3 81.37(6) . . yes
O7 Cu4 Cu3 103.39(6) . . yes
Cu1 Cu4 Cu3 116.346(15) . . yes
O4 Cu4 Cu2 93.25(6) . . yes
O7 Cu4 Cu2 93.50(5) . . yes
Cu1 Cu4 Cu2 58.441(11) . . yes
Cu3 Cu4 Cu2 57.937(11) . . yes
O3 Cu3 O5 177.46(9) . . yes
O3 Cu3 Cu2 96.73(6) . . yes
O5 Cu3 Cu2 83.30(5) . . yes
O3 Cu3 Cu4 82.80(6) . . yes
O5 Cu3 Cu4 99.46(6) . . yes
Cu2 Cu3 Cu4 63.895(13) . . yes
C10 O8 Cu1 125.09(15) . . yes
C10 O7 Cu4 125.05(15) . . yes
C7 O6 Cu2 126.28(16) . . yes
C4 O4 Cu4 125.68(16) . . yes
C1 O2 Cu2 128.27(16) . . yes
C4 O3 Cu3 124.39(16) . . yes
C7 O5 Cu3 123.87(15) . . yes
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O6 C7 O5 124.8(2) . . ?
O6 C7 C8 118.9(2) . . ?
O5 C7 C8 116.3(2) . . ?
O1 C1 O2 125.3(2) . . ?
O1 C1 C2 118.4(2) . . ?
O2 C1 C2 116.3(2) . . ?
C1 C2 C3 115.8(2) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
O4 C4 O3 125.7(2) . . ?
O4 C4 C5 118.1(2) . . ?
O3 C4 C5 116.2(2) . . ?
O8 C10 O7 124.8(2) . . ?
O8 C10 C11 118.4(2) . . ?
O7 C10 C11 116.69(19) . . ?
C1 O1 Cu1 122.02(15) . . yes
C6 C5 C4 111.9(3) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6X C5 H5B 75.3 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C5 C6X H6X1 109.5 . . ?
C5 C6X H6X2 109.5 . . ?
H6X1 C6X H6X2 109.5 . . ?
C5 C6X H6X3 109.5 . . ?
H6X1 C6X H6X3 109.5 . . ?
H6X2 C6X H6X3 109.5 . . ?
C7 C8 C9 115.2(2) . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C11 C12 116.0(2) . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
#===END

#4. data for 2
data_2
_database_code_depnum_ccdc_archive 'CCDC 817556'
#TrackingRef '- combined_Cu_propionates.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tris-(propionato-O,O')-mono-(trifluoroacetato-O,O')-
tetracopper(I,I,I,I)

;
_chemical_name_common            
;tris-(propionato-O,O')-mono-(trifluoroacetato-O,O')-
tetracopper(I,I,I,I)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H15 Cu4 F3 O8'
_chemical_formula_sum            'C11 H15 Cu4 F3 O8'
_chemical_formula_weight         586.39

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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.644(2)
_cell_length_b                   9.126(2)
_cell_length_c                   12.947(4)
_cell_angle_alpha                82.081(4)
_cell_angle_beta                 74.388(4)
_cell_angle_gamma                89.996(4)
_cell_volume                     860.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3942
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.04

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2003)
;
_exptl_absorpt_correction_T_min  0.3714
_exptl_absorpt_correction_T_max  0.9076

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6548
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         26.04
_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_reflns_number_total             3308
_reflns_number_gt                2537
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT Ver. 6.22 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'

_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^)+(0.0971P)^2^+1.4553P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3308
_refine_ls_number_parameters     265
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.012
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.155
_refine_ls_shift/su_max          0.000
_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 0.52033(9) 0.74020(8) 0.51458(6) 0.0442(2) Uani 1 1 d . . .
Cu2 Cu 0.21500(9) 0.88854(8) 0.49347(6) 0.0441(2) Uani 1 1 d . . .
Cu4 Cu 0.28297(10) 0.58596(8) 0.43984(6) 0.0459(2) Uani 1 1 d . . .
Cu3 Cu -0.02253(10) 0.74039(12) 0.41331(6) 0.0584(3) Uani 1 1 d . . .
O1 O 0.6355(5) 0.8602(5) 0.3848(3) 0.0479(10) Uani 1 1 d . . .
O8 O 0.4005(6) 0.6259(5) 0.6455(3) 0.0456(10) Uani 1 1 d . . .
O7 O 0.2073(6) 0.4981(5) 0.5863(3) 0.0484(10) Uani 1 1 d . . .
O3 O 0.0335(5) 0.8301(5) 0.6222(3) 0.0443(9) Uani 1 1 d . . .
O6 O 0.3606(6) 0.6511(5) 0.2890(3) 0.0505(10) Uani 1 1 d . . .
O2 O 0.3893(5) 0.9797(5) 0.3700(4) 0.0499(10) Uani 1 1 d . . .
O5 O 0.1179(6) 0.7732(6) 0.2688(3) 0.0595(13) Uani 1 1 d . . .
O4 O -0.1627(6) 0.7142(6) 0.5576(4) 0.0557(12) Uani 1 1 d . . .
C1 C 0.5530(7) 0.9543(6) 0.3366(4) 0.0391(12) Uani 1 1 d . . .
C7 C 0.2693(8) 0.7251(6) 0.2364(5) 0.0427(13) Uani 1 1 d . A .
C4 C -0.1125(7) 0.7561(6) 0.6347(5) 0.0403(12) Uani 1 1 d . . .
C11 C 0.2361(10) 0.5228(8) 0.8634(5) 0.0550(16) Uani 1 1 d . . .
H11A H 0.3685 0.5328 0.8492 0.083 Uiso 1 1 calc R . .
H11B H 0.1856 0.4588 0.9325 0.083 Uiso 1 1 calc R . .
H11C H 0.1840 0.6207 0.8671 0.083 Uiso 1 1 calc R . .
C3 C 0.8171(9) 0.9742(9) 0.1652(6) 0.0630(19) Uani 1 1 d . . .
H3A H 0.8981 0.9403 0.2101 0.094 Uiso 1 1 calc R . .
H3B H 0.8835 1.0455 0.1033 0.094 Uiso 1 1 calc R . .
H3C H 0.7735 0.8893 0.1390 0.094 Uiso 1 1 calc R . .
C10 C 0.1906(10) 0.4555(8) 0.7735(5) 0.0548(16) Uani 1 1 d . . .
H10A H 0.2306 0.3522 0.7772 0.066 Uiso 1 1 calc R . .
H10B H 0.0567 0.4515 0.7875 0.066 Uiso 1 1 calc R . .
C5 C -0.2349(8) 0.7110(8) 0.7475(5) 0.0517(15) Uani 1 1 d . . .
H5A H -0.3625 0.7244 0.7455 0.062 Uiso 1 1 calc R . .
H5B H -0.2213 0.6042 0.7693 0.062 Uiso 1 1 calc R . .
C2 C 0.6591(9) 1.0466(7) 0.2311(5) 0.0506(15) Uani 1 1 d . . .
H2A H 0.5746 1.0738 0.1862 0.061 Uiso 1 1 calc R . .
H2B H 0.7038 1.1396 0.2485 0.061 Uiso 1 1 calc R . .
C6 C -0.2015(10) 0.7912(12) 0.8294(6) 0.080(3) Uani 1 1 d . . .
H6A H -0.0807 0.7692 0.8387 0.120 Uiso 1 1 calc R . .
H6B H -0.2938 0.7611 0.8981 0.120 Uiso 1 1 calc R . .
H6C H -0.2072 0.8977 0.8069 0.120 Uiso 1 1 calc R . .
C9 C 0.2714(8) 0.5327(6) 0.6600(5) 0.0402(12) Uani 1 1 d . . .
C8 C 0.3532(10) 0.7573(9) 0.1129(5) 0.0596(16) Uani 1 1 d U . .
F1 F 0.336(2) 0.6432(17) 0.0703(11) 0.102(4) Uani 0.60 1 d PU A 1
F2 F 0.5308(12) 0.7938(16) 0.0895(7) 0.092(3) Uani 0.60 1 d PU A 1
F3 F 0.2805(19) 0.8663(16) 0.0653(8) 0.107(4) Uani 0.60 1 d PU A 1
F1X F 0.440(4) 0.651(3) 0.0685(18) 0.147(10) Uani 0.40 1 d PU A 2
F2X F 0.417(4) 0.885(2) 0.0800(14) 0.122(6) Uani 0.40 1 d PU A 2
F3X F 0.213(2) 0.754(3) 0.0577(12) 0.106(5) Uani 0.40 1 d PU A 2

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 0.0342(4) 0.0504(5) 0.0430(4) 0.0028(3) -0.0069(3) 0.0012(3)
Cu2 0.0303(4) 0.0474(4) 0.0473(5) 0.0004(3) -0.0018(3) 0.0000(3)
Cu4 0.0504(5) 0.0454(4) 0.0403(4) -0.0024(3) -0.0114(3) 0.0045(3)
Cu3 0.0324(4) 0.0988(7) 0.0417(5) -0.0078(4) -0.0075(3) 0.0026(4)
O1 0.034(2) 0.058(3) 0.045(2) 0.0029(19) -0.0036(17) -0.0041(18)
O8 0.041(2) 0.046(2) 0.044(2) 0.0072(18) -0.0091(18) -0.0010(18)
O7 0.060(3) 0.043(2) 0.042(2) -0.0018(18) -0.015(2) -0.0014(19)
O3 0.028(2) 0.055(2) 0.045(2) -0.0045(19) -0.0031(16) -0.0040(17)
O6 0.058(3) 0.046(2) 0.042(2) -0.0053(18) -0.006(2) 0.011(2)
O2 0.036(2) 0.047(2) 0.057(3) 0.0041(19) -0.0004(19) 0.0012(18)
O5 0.038(2) 0.099(4) 0.040(2) -0.006(2) -0.0088(19) 0.006(2)
O4 0.031(2) 0.086(3) 0.048(2) -0.012(2) -0.0047(18) -0.003(2)
C1 0.035(3) 0.040(3) 0.041(3) -0.005(2) -0.008(2) -0.007(2)
C7 0.045(3) 0.044(3) 0.036(3) 0.000(2) -0.009(2) -0.006(3)
C4 0.027(3) 0.046(3) 0.046(3) -0.005(2) -0.006(2) 0.007(2)
C11 0.061(4) 0.059(4) 0.045(3) -0.003(3) -0.017(3) 0.003(3)
C3 0.045(4) 0.072(5) 0.055(4) 0.012(3) 0.005(3) 0.009(3)
C10 0.065(4) 0.055(4) 0.040(3) 0.002(3) -0.011(3) -0.008(3)
C5 0.040(3) 0.058(4) 0.048(4) 0.000(3) 0.001(3) 0.004(3)
C2 0.046(3) 0.045(3) 0.052(4) 0.003(3) -0.004(3) -0.007(3)
C6 0.046(4) 0.149(8) 0.040(4) -0.028(5) 0.004(3) -0.022(5)
C9 0.041(3) 0.038(3) 0.040(3) -0.008(2) -0.007(2) 0.012(2)
C8 0.063(4) 0.065(4) 0.043(4) 0.001(3) -0.007(3) -0.001(3)
F1 0.141(11) 0.102(7) 0.054(6) -0.034(6) -0.001(7) -0.040(7)
F2 0.056(4) 0.145(9) 0.061(5) 0.011(6) -0.003(4) -0.021(5)
F3 0.115(8) 0.127(8) 0.053(5) 0.031(6) -0.002(6) 0.048(8)
F1X 0.21(2) 0.126(12) 0.057(9) 0.017(10) 0.022(15) 0.102(15)
F2X 0.155(17) 0.102(9) 0.089(11) 0.018(9) -0.014(12) -0.058(11)
F3X 0.113(11) 0.143(15) 0.065(8) 0.007(10) -0.040(8) -0.028(10)

_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 O8 1.864(4) . yes
Cu1 O1 1.870(4) . yes
Cu1 Cu4 2.7441(11) . yes
Cu1 Cu2 2.7561(11) . yes
Cu2 O3 1.870(4) . yes
Cu2 O2 1.873(4) . yes
Cu2 Cu3 2.7574(12) . yes
Cu2 Cu4 2.9513(13) . yes
Cu4 O7 1.888(4) . yes
Cu4 O6 1.892(4) . yes
Cu4 Cu3 2.8028(12) . yes
Cu3 O4 1.870(4) . yes
Cu3 O5 1.873(4) . yes
O1 C1 1.260(7) . yes
O8 C9 1.261(7) . yes
O7 C9 1.258(7) . yes
O3 C4 1.265(7) . yes
O6 C7 1.239(7) . yes
O2 C1 1.242(7) . yes
O5 C7 1.223(7) . yes
O4 C4 1.265(7) . yes
C1 C2 1.523(8) . ?
C7 C8 1.540(9) . ?
C4 C5 1.510(8) . ?
C11 C10 1.506(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 C2 1.491(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 C9 1.505(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C5 C6 1.443(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 F2X 1.240(17) . ?
C8 F1 1.266(14) . ?
C8 F1X 1.29(2) . ?
C8 F3 1.302(11) . ?
C8 F2 1.341(11) . ?
C8 F3X 1.444(16) . ?

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
O8 Cu1 O1 178.1(2) . . yes
O8 Cu1 Cu4 82.01(13) . . yes
O1 Cu1 Cu4 98.30(14) . . yes
O8 Cu1 Cu2 94.24(13) . . yes
O1 Cu1 Cu2 84.17(14) . . yes
Cu4 Cu1 Cu2 64.90(3) . . yes
O3 Cu2 O2 170.28(19) . . yes
O3 Cu2 Cu1 106.30(13) . . yes
O2 Cu2 Cu1 79.17(13) . . yes
O3 Cu2 Cu3 80.52(13) . . yes
O2 Cu2 Cu3 104.55(15) . . yes
Cu1 Cu2 Cu3 116.03(4) . . yes
O3 Cu2 Cu4 95.16(14) . . yes
O2 Cu2 Cu4 94.56(14) . . yes
Cu1 Cu2 Cu4 57.35(3) . . yes
Cu3 Cu2 Cu4 58.69(3) . . yes
O7 Cu4 O6 173.28(19) . . yes
O7 Cu4 Cu1 82.30(13) . . yes
O6 Cu4 Cu1 101.95(15) . . yes
O7 Cu4 Cu3 102.70(14) . . yes
O6 Cu4 Cu3 80.35(14) . . yes
Cu1 Cu4 Cu3 114.92(4) . . yes
O7 Cu4 Cu2 93.34(13) . . yes
O6 Cu4 Cu2 93.33(13) . . yes
Cu1 Cu4 Cu2 57.74(3) . . yes
Cu3 Cu4 Cu2 57.20(3) . . yes
O4 Cu3 O5 178.2(2) . . yes
O4 Cu3 Cu2 83.35(14) . . yes
O5 Cu3 Cu2 95.65(15) . . yes
O4 Cu3 Cu4 99.04(15) . . yes
O5 Cu3 Cu4 81.86(15) . . yes
Cu2 Cu3 Cu4 64.11(3) . . yes
C1 O1 Cu1 122.8(4) . . yes
C9 O8 Cu1 126.2(4) . . yes
C9 O7 Cu4 124.7(4) . . yes
C4 O3 Cu2 127.8(4) . . yes
C7 O6 Cu4 124.8(4) . . yes
C1 O2 Cu2 129.3(4) . . yes
C7 O5 Cu3 124.2(4) . . yes
C4 O4 Cu3 124.3(4) . . yes
O2 C1 O1 124.5(5) . . ?
O2 C1 C2 116.7(5) . . ?
O1 C1 C2 118.8(5) . . ?
O5 C7 O6 128.8(6) . . ?
O5 C7 C8 114.9(5) . . ?
O6 C7 C8 116.3(6) . . ?
O3 C4 O4 123.9(5) . . ?
O3 C4 C5 119.3(5) . . ?
O4 C4 C5 116.8(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C10 C11 116.7(6) . . ?
C9 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C11 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C6 C5 C4 115.2(6) . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C3 C2 C1 115.7(5) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C9 O8 124.8(5) . . ?
O7 C9 C10 117.8(5) . . ?
O8 C9 C10 117.4(5) . . ?
F1 C8 F3 107.9(11) . . ?
F1 C8 F2 108.1(10) . . ?
F3 C8 F2 106.2(10) . . ?
F2X C8 F3X 100.9(14) . . ?
F1 C8 F3X 62.2(11) . . ?
F1X C8 F3X 94.1(16) . . ?
F2X C8 C7 114.1(10) . . ?
F1 C8 C7 109.8(8) . . ?
F1X C8 C7 115.8(11) . . ?
F3 C8 C7 113.9(7) . . ?
F2 C8 C7 110.8(6) . . ?
F3X C8 C7 110.1(8) . . ?
#===END

#5. data for 3
data_3
_database_code_depnum_ccdc_archive 'CCDC 817557'
#TrackingRef '- combined_Cu_propionates.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tetra-(pentafluoropropionato-O,O')-tetracopper(I,I,I,I)
;
_chemical_name_common            
tetra-(pentafluoropropionato-O,O')-tetracopper(I,I,I,I)
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 Cu4 F20 O8'
_chemical_formula_sum            'C12 Cu4 F20 O8'
_chemical_formula_weight         906.28

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'
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           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5176(12)
_cell_length_b                   10.2037(13)
_cell_length_c                   12.9156(16)
_cell_angle_alpha                82.578(2)
_cell_angle_beta                 68.502(2)
_cell_angle_gamma                88.872(2)
_cell_volume                     1156.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5785
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.01

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    3.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2003)
;
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_T_max  0.8938

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9681
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.03
_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_reflns_number_total             4888
_reflns_number_gt                4077
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT Ver. 6.22 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'

_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^)+(0.0735P)^2^+2.5420P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4888
_refine_ls_number_parameters     481
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.111
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.124
_refine_ls_shift/su_max          0.001
_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 0.92940(7) 0.97287(6) 0.39687(5) 0.03275(17) Uani 1 1 d . . .
Cu2 Cu 0.73040(7) 0.75363(6) 0.49277(6) 0.03616(18) Uani 1 1 d . . .
Cu3 Cu 0.82497(7) 0.53295(6) 0.60227(5) 0.03238(17) Uani 1 1 d . . .
Cu4 Cu 1.02207(7) 0.74991(6) 0.49703(5) 0.03155(17) Uani 1 1 d . . .
O1 O 0.7941(4) 1.0525(3) 0.5191(3) 0.0347(8) Uani 1 1 d . . .
O2 O 0.6335(4) 0.8759(3) 0.5925(3) 0.0391(8) Uani 1 1 d . . .
O3 O 0.7488(4) 0.6297(3) 0.3922(3) 0.0380(8) Uani 1 1 d . A .
O4 O 0.8204(4) 0.4513(3) 0.4800(3) 0.0353(8) Uani 1 1 d . A .
O5 O 0.8001(4) 0.6201(3) 0.7263(3) 0.0379(8) Uani 1 1 d . . .
O6 O 0.9452(4) 0.8041(3) 0.6429(3) 0.0344(8) Uani 1 1 d . . .
O7 O 1.0978(4) 0.7002(3) 0.3491(3) 0.0340(7) Uani 1 1 d . B .
O8 O 1.0364(5) 0.8913(3) 0.2703(3) 0.0398(8) Uani 1 1 d . B .
C1 C 0.6718(6) 0.9933(5) 0.5847(4) 0.0321(10) Uani 1 1 d . . .
C2 C 0.5551(6) 1.0819(5) 0.6609(5) 0.0374(11) Uani 1 1 d . . .
C3 C 0.4030(7) 1.0149(6) 0.7351(5) 0.0462(13) Uani 1 1 d . . .
C4 C 0.7759(6) 0.5104(5) 0.4069(4) 0.0314(10) Uani 1 1 d . . .
C7 C 0.8538(6) 0.7304(5) 0.7255(4) 0.0357(11) Uani 1 1 d . . .
C8 C 0.8008(7) 0.7901(5) 0.8374(5) 0.0419(12) Uani 1 1 d . . .
C9 C 0.6975(11) 0.7044(7) 0.9392(6) 0.070(2) Uani 1 1 d . . .
C10 C 1.0919(6) 0.7805(5) 0.2683(4) 0.0352(11) Uani 1 1 d . . .
F1 F 0.6142(4) 1.1342(4) 0.7250(3) 0.0601(10) Uani 1 1 d . . .
F2 F 0.5255(5) 1.1828(4) 0.5923(3) 0.0663(11) Uani 1 1 d . . .
F3 F 0.4192(5) 0.9175(4) 0.8064(3) 0.0667(11) Uani 1 1 d . . .
F4 F 0.3137(4) 1.1039(4) 0.7906(3) 0.0625(10) Uani 1 1 d . . .
F5 F 0.3367(4) 0.9667(4) 0.6732(4) 0.0654(11) Uani 1 1 d . . .
C5 C 0.7518(8) 0.4235(5) 0.3232(5) 0.0459(13) Uani 1 1 d DU A 1
F6 F 0.879(2) 0.4508(19) 0.2269(18) 0.078(3) Uani 0.40 1 d PDU A 1
F7 F 0.7605(17) 0.2983(12) 0.3551(16) 0.075(4) Uani 0.40 1 d PDU A 1
F6X F 0.8830(14) 0.4007(11) 0.2432(12) 0.078(3) Uani 0.60 1 d PDU A 2
F7X F 0.6855(18) 0.3074(8) 0.3843(9) 0.126(6) Uani 0.60 1 d PDU A 2
C6 C 0.6331(7) 0.4694(7) 0.2782(6) 0.0526(16) Uani 1 1 d D A 1
F8 F 0.625(4) 0.381(3) 0.213(3) 0.092(11) Uani 0.40 1 d PD A 1
F9 F 0.5130(14) 0.4521(14) 0.3756(11) 0.054(4) Uani 0.40 1 d PD A 1
F10 F 0.644(2) 0.5869(13) 0.2256(18) 0.058(5) Uani 0.40 1 d PD A 1
F8X F 0.600(3) 0.3805(15) 0.2230(13) 0.055(4) Uani 0.60 1 d PD A 2
F9X F 0.5029(14) 0.5123(15) 0.3505(13) 0.123(7) Uani 0.60 1 d PD A 2
F10X F 0.692(2) 0.5765(12) 0.2055(13) 0.094(7) Uani 0.60 1 d PD A 2
F11 F 0.7201(4) 0.9012(3) 0.8244(3) 0.0528(9) Uani 1 1 d . . .
F12 F 0.9237(4) 0.8303(4) 0.8558(3) 0.0553(9) Uani 1 1 d . . .
F13 F 0.7753(8) 0.5980(4) 0.9590(4) 0.103(2) Uani 1 1 d . . .
F14 F 0.6594(6) 0.7710(4) 1.0274(3) 0.0807(14) Uani 1 1 d . . .
F15 F 0.5735(6) 0.6689(6) 0.9280(4) 0.0930(17) Uani 1 1 d . . .
C11 C 1.1649(9) 0.7418(7) 0.1490(6) 0.0644(18) Uani 1 1 d DU B 1
F16 F 1.0584(12) 0.6066(8) 0.1727(7) 0.056(2) Uani 0.40 1 d PDU B 1
F17 F 1.2835(17) 0.6676(17) 0.1493(16) 0.074(5) Uani 0.40 1 d PDU B 1
F16X F 1.2304(14) 0.6261(9) 0.1462(8) 0.077(4) Uani 0.60 1 d PDU B 2
F17X F 1.3072(6) 0.8305(7) 0.0925(5) 0.0615(18) Uani 0.60 1 d PDU B 2
C12 C 1.1069(10) 0.7805(8) 0.0660(5) 0.070(2) Uani 1 1 d DU B 1
F18 F 1.181(2) 0.721(3) -0.0238(15) 0.096(7) Uani 0.60 1 d PDU B 1
F19 F 1.0724(13) 0.8963(10) 0.0407(8) 0.078(3) Uani 0.60 1 d PDU B 1
F20 F 0.9603(10) 0.7117(14) 0.1215(8) 0.106(3) Uani 0.60 1 d PDU B 1
F18X F 1.161(3) 0.730(3) -0.0312(19) 0.054(5) Uani 0.40 1 d PDU B 2
F19X F 1.202(2) 0.9034(11) 0.0380(10) 0.121(7) Uani 0.40 1 d PDU B 2
F20X F 0.9802(19) 0.829(2) 0.0807(12) 0.094(5) Uani 0.40 1 d PDU B 2

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 0.0380(3) 0.0284(3) 0.0333(3) -0.0124(2) -0.0124(3) 0.0079(2)
Cu2 0.0419(4) 0.0259(3) 0.0466(4) -0.0159(3) -0.0199(3) 0.0078(2)
Cu3 0.0393(3) 0.0292(3) 0.0330(3) -0.0126(2) -0.0158(3) 0.0044(2)
Cu4 0.0373(3) 0.0291(3) 0.0311(3) -0.0112(2) -0.0136(3) 0.0055(2)
O1 0.0377(19) 0.0289(17) 0.0375(19) -0.0127(14) -0.0112(16) 0.0058(14)
O2 0.039(2) 0.0302(18) 0.048(2) -0.0160(16) -0.0124(17) 0.0056(15)
O3 0.050(2) 0.0296(18) 0.044(2) -0.0161(15) -0.0254(18) 0.0093(15)
O4 0.049(2) 0.0274(17) 0.0376(19) -0.0133(14) -0.0234(17) 0.0088(15)
O5 0.054(2) 0.0295(18) 0.0279(17) -0.0100(14) -0.0109(16) -0.0010(16)
O6 0.0395(19) 0.0333(18) 0.0324(18) -0.0116(14) -0.0133(16) 0.0054(15)
O7 0.0398(19) 0.0315(17) 0.0349(18) -0.0122(14) -0.0163(15) 0.0073(14)
O8 0.056(2) 0.0323(18) 0.0313(18) -0.0104(14) -0.0145(17) 0.0126(16)
C1 0.035(3) 0.029(2) 0.036(3) -0.0116(19) -0.015(2) 0.0083(19)
C2 0.042(3) 0.028(2) 0.043(3) -0.012(2) -0.014(2) 0.008(2)
C3 0.041(3) 0.052(3) 0.049(3) -0.024(3) -0.015(3) 0.010(2)
C4 0.037(3) 0.029(2) 0.033(2) -0.0098(19) -0.016(2) 0.0021(19)
C7 0.046(3) 0.036(3) 0.031(3) -0.013(2) -0.018(2) 0.010(2)
C8 0.050(3) 0.039(3) 0.040(3) -0.014(2) -0.018(3) 0.004(2)
C9 0.107(6) 0.055(4) 0.038(3) -0.016(3) -0.012(4) -0.011(4)
C10 0.042(3) 0.037(3) 0.031(2) -0.015(2) -0.015(2) 0.008(2)
F1 0.0441(19) 0.066(2) 0.074(3) -0.049(2) -0.0133(18) 0.0032(17)
F2 0.069(2) 0.049(2) 0.066(2) -0.0019(18) -0.010(2) 0.0286(18)
F3 0.074(3) 0.060(2) 0.050(2) 0.0023(18) -0.007(2) -0.003(2)
F4 0.045(2) 0.067(2) 0.068(2) -0.035(2) -0.0041(18) 0.0129(17)
F5 0.0422(19) 0.078(3) 0.091(3) -0.045(2) -0.031(2) 0.0113(18)
C5 0.077(4) 0.031(3) 0.046(3) -0.012(2) -0.039(3) 0.006(3)
F6 0.065(3) 0.107(9) 0.094(5) -0.083(6) -0.045(3) 0.063(5)
F7 0.107(9) 0.047(6) 0.127(11) -0.059(5) -0.095(8) 0.054(6)
F6X 0.065(3) 0.107(9) 0.094(5) -0.083(6) -0.045(3) 0.063(5)
F7X 0.299(18) 0.037(5) 0.095(8) 0.029(5) -0.140(10) -0.067(7)
C6 0.047(3) 0.073(4) 0.055(4) -0.036(3) -0.029(3) 0.009(3)
F8 0.078(17) 0.12(2) 0.11(2) -0.045(16) -0.057(14) 0.023(12)
F9 0.024(6) 0.074(8) 0.061(6) -0.033(6) -0.003(5) -0.006(5)
F10 0.088(10) 0.037(7) 0.081(12) -0.020(6) -0.065(9) 0.028(6)
F8X 0.058(6) 0.071(8) 0.060(7) -0.043(6) -0.037(5) -0.003(5)
F9X 0.053(6) 0.175(15) 0.185(15) -0.138(12) -0.059(8) 0.047(9)
F10X 0.180(18) 0.059(6) 0.062(7) -0.012(5) -0.070(9) 0.053(7)
F11 0.073(2) 0.0406(18) 0.050(2) -0.0176(15) -0.0259(18) 0.0214(16)
F12 0.068(2) 0.064(2) 0.048(2) -0.0260(17) -0.0320(18) 0.0070(18)
F13 0.212(7) 0.052(2) 0.049(2) -0.0131(19) -0.050(3) 0.038(3)
F14 0.123(4) 0.076(3) 0.0341(19) -0.0275(19) -0.012(2) 0.006(3)
F15 0.080(3) 0.112(4) 0.063(3) -0.040(3) 0.013(2) -0.033(3)
C11 0.088(5) 0.068(4) 0.050(4) -0.035(3) -0.033(4) 0.039(3)
F16 0.089(6) 0.039(4) 0.037(4) -0.019(4) -0.013(5) 0.001(4)
F17 0.055(6) 0.110(13) 0.067(8) -0.058(8) -0.020(6) 0.026(6)
F16X 0.142(11) 0.053(5) 0.033(4) -0.020(4) -0.026(6) 0.058(6)
F17X 0.036(3) 0.099(5) 0.044(3) -0.031(3) 0.000(3) -0.016(3)
C12 0.093(5) 0.083(5) 0.031(3) -0.020(3) -0.016(3) 0.011(4)
F18 0.152(14) 0.091(10) 0.034(6) -0.024(6) -0.020(7) 0.023(10)
F19 0.091(7) 0.103(6) 0.052(5) -0.018(4) -0.040(5) 0.047(5)
F20 0.084(5) 0.169(9) 0.068(5) -0.032(6) -0.023(4) -0.050(7)
F18X 0.069(8) 0.078(12) 0.024(7) -0.032(7) -0.020(6) 0.017(7)
F19X 0.206(18) 0.051(7) 0.043(6) -0.007(5) 0.029(10) -0.012(9)
F20X 0.089(11) 0.152(16) 0.058(9) -0.043(10) -0.040(8) 0.053(11)

_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 O8 1.871(3) . yes
Cu1 O1 1.900(3) . yes
Cu1 O6 2.494(3) 2_776 yes
Cu1 Cu4 2.7612(9) . yes
Cu1 Cu2 2.8031(9) . yes
Cu2 O2 1.888(3) . yes
Cu2 O3 1.889(3) . yes
Cu2 Cu4 2.7960(10) . yes
Cu2 Cu3 2.8127(9) . yes
Cu3 O5 1.870(3) . yes
Cu3 O4 1.892(3) . yes
Cu3 O7 2.545(3) 2_766 yes
Cu3 Cu4 2.7901(9) . yes
Cu4 O6 1.906(3) . yes
Cu4 O7 1.911(3) . yes
Cu4 O4 2.569(3) 2_766 yes
Cu4 O1 2.633(3) 2_776 yes
O1 C1 1.269(6) . yes
O2 C1 1.239(6) . yes
O3 C4 1.244(6) . yes
O4 C4 1.254(6) . yes
O5 C7 1.242(6) . yes
O6 C7 1.265(6) . yes
O7 C10 1.259(6) . yes
O8 C10 1.238(6) . yes
C1 C2 1.552(6) . ?
C2 F1 1.325(6) . ?
C2 F2 1.364(6) . ?
C2 C3 1.528(8) . ?
C3 F3 1.313(7) . ?
C3 F4 1.323(6) . ?
C3 F5 1.327(7) . ?
C4 C5 1.564(7) . ?
C7 C8 1.548(7) . ?
C8 F12 1.357(7) . ?
C8 F11 1.383(7) . ?
C8 C9 1.499(9) . ?
C9 F15 1.303(10) . ?
C9 F14 1.334(7) . ?
C9 F13 1.352(10) . ?
C10 C11 1.541(7) . ?
C5 F7 1.301(13) . ?
C5 F6 1.385(15) . ?
C5 C6 1.491(8) . ?
C6 F10 1.286(14) . ?
C6 F8 1.334(15) . ?
C6 F9 1.348(12) . ?
C11 F17 1.348(15) . ?
C11 C12 1.387(10) . ?
C11 F16 1.657(12) . ?
F16 F20 1.639(17) . ?
F17X F19X 1.55(2) . ?
C12 F19 1.255(12) . ?
C12 F18 1.332(12) . ?
C12 F20 1.459(12) . ?

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
O8 Cu1 O1 171.04(17) . . yes
O8 Cu1 O6 104.20(14) . 2_776 yes
O1 Cu1 O6 80.22(13) . 2_776 yes
O8 Cu1 Cu4 79.82(11) . . yes
O1 Cu1 Cu4 104.33(11) . . yes
O6 Cu1 Cu4 124.19(8) 2_776 . yes
O8 Cu1 Cu2 91.85(12) . . yes
O1 Cu1 Cu2 83.56(11) . . yes
O6 Cu1 Cu2 163.78(8) 2_776 . yes
Cu4 Cu1 Cu2 60.32(2) . . yes
O2 Cu2 O3 157.04(17) . . yes
O2 Cu2 Cu4 102.83(12) . . yes
O3 Cu2 Cu4 100.12(12) . . yes
O2 Cu2 Cu1 79.77(11) . . yes
O3 Cu2 Cu1 113.15(12) . . yes
Cu4 Cu2 Cu1 59.10(2) . . yes
O2 Cu2 Cu3 111.59(12) . . yes
O3 Cu2 Cu3 79.75(11) . . yes
Cu4 Cu2 Cu3 59.66(2) . . yes
Cu1 Cu2 Cu3 118.70(3) . . yes
O5 Cu3 O4 171.57(17) . . yes
O5 Cu3 O7 105.88(14) . 2_766 yes
O4 Cu3 O7 78.85(13) . 2_766 yes
O5 Cu3 Cu4 80.16(11) . . yes
O4 Cu3 Cu4 102.94(11) . . yes
O7 Cu3 Cu4 125.60(8) 2_766 . yes
O5 Cu3 Cu2 91.96(12) . . yes
O4 Cu3 Cu2 83.04(10) . . yes
O7 Cu3 Cu2 161.86(8) 2_766 . yes
Cu4 Cu3 Cu2 59.87(2) . . yes
O6 Cu4 O7 178.40(15) . . yes
O6 Cu4 O4 103.62(13) . 2_766 yes
O7 Cu4 O4 77.92(13) . 2_766 yes
O6 Cu4 O1 76.48(13) . 2_776 yes
O7 Cu4 O1 102.82(13) . 2_776 yes
O4 Cu4 O1 101.78(11) 2_766 2_776 yes
O6 Cu4 Cu1 94.09(11) . . yes
O7 Cu4 Cu1 84.32(10) . . yes
O4 Cu4 Cu1 159.65(9) 2_766 . yes
O1 Cu4 Cu1 72.41(8) 2_776 . yes
O6 Cu4 Cu3 83.32(11) . . yes
O7 Cu4 Cu3 97.64(11) . . yes
O4 Cu4 Cu3 71.76(9) 2_766 . yes
O1 Cu4 Cu3 156.77(8) 2_776 . yes
Cu1 Cu4 Cu3 120.99(3) . . yes
O6 Cu4 Cu2 89.76(11) . . yes
O7 Cu4 Cu2 89.61(11) . . yes
O4 Cu4 Cu2 128.38(8) 2_766 . yes
O1 Cu4 Cu2 129.83(8) 2_776 . yes
Cu1 Cu4 Cu2 60.58(2) . . yes
Cu3 Cu4 Cu2 60.47(2) . . yes
C1 O1 Cu1 120.8(3) . . yes
C1 O2 Cu2 126.9(3) . . yes
C4 O3 Cu2 126.2(3) . . yes
C4 O4 Cu3 121.9(3) . . yes
C7 O5 Cu3 127.0(3) . . yes
C7 O6 Cu4 120.9(3) . . yes
C10 O7 Cu4 119.4(3) . . yes
C10 O8 Cu1 127.4(3) . . yes
O2 C1 O1 128.1(4) . . ?
O2 C1 C2 116.9(4) . . ?
O1 C1 C2 115.0(4) . . ?
F1 C2 F2 107.8(4) . . ?
F1 C2 C3 109.0(4) . . ?
F2 C2 C3 106.5(5) . . ?
F1 C2 C1 110.0(4) . . ?
F2 C2 C1 107.3(4) . . ?
C3 C2 C1 115.9(4) . . ?
F3 C3 F4 109.6(5) . . ?
F3 C3 F5 108.3(5) . . ?
F4 C3 F5 108.0(5) . . ?
F3 C3 C2 111.2(5) . . ?
F4 C3 C2 108.9(5) . . ?
F5 C3 C2 110.8(5) . . ?
O3 C4 O4 128.3(4) . . ?
O3 C4 C5 115.8(4) . . ?
O4 C4 C5 116.0(4) . . ?
O5 C7 O6 128.1(5) . . ?
O5 C7 C8 117.5(5) . . ?
O6 C7 C8 114.3(4) . . ?
F12 C8 F11 107.6(4) . . ?
F12 C8 C9 110.3(5) . . ?
F11 C8 C9 105.8(5) . . ?
F12 C8 C7 109.0(5) . . ?
F11 C8 C7 107.3(4) . . ?
C9 C8 C7 116.5(5) . . ?
F15 C9 F14 107.9(7) . . ?
F15 C9 F13 111.3(7) . . ?
F14 C9 F13 108.0(6) . . ?
F15 C9 C8 112.7(7) . . ?
F14 C9 C8 109.1(6) . . ?
F13 C9 C8 107.7(7) . . ?
O8 C10 O7 128.5(5) . . ?
O8 C10 C11 113.3(5) . . ?
O7 C10 C11 118.1(5) . . ?
F7 C5 F6 103.8(10) . . ?
F7 C5 C6 119.9(9) . . ?
F6 C5 C6 99.9(13) . . ?
F7 C5 C4 111.2(9) . . ?
F6 C5 C4 104.0(14) . . ?
C6 C5 C4 115.1(5) . . ?
F10 C6 F8 109.8(18) . . ?
F10 C6 F9 112.7(13) . . ?
F8 C6 F9 109.6(17) . . ?
F10 C6 C5 119.5(11) . . ?
F8 C6 C5 106.3(19) . . ?
F9 C6 C5 98.1(9) . . ?
F17 C11 C12 131.9(9) . . ?
F17 C11 C10 105.9(9) . . ?
C12 C11 C10 122.1(6) . . ?
F17 C11 F16 90.5(8) . . ?
C12 C11 F16 84.1(6) . . ?
C10 C11 F16 96.0(6) . . ?
F20 F16 C11 80.9(5) . . ?
F19 C12 F18 112.6(14) . . ?
F19 C12 C11 125.0(8) . . ?
F18 C12 C11 109.2(13) . . ?
F19 C12 F20 103.1(10) . . ?
F18 C12 F20 106.7(13) . . ?
C11 C12 F20 97.3(7) . . ?
C12 F20 F16 82.6(7) . . ?
#===END